LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.615 3.615 3.615 Created orthogonal box = (0 0 0) to (4.42745 2.55619 121.053) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.90327 5.11238 6.26137 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 2 1 29 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.384 | 4.384 | 4.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -409.52669 -409.52669 3094.9077 -1505.1544 -1505.1544 12295.032 -409.52669 0 100 -410.11607 -410.11607 -5.1694967 11.28153 -68.152582 41.362562 -410.11607 0 200 -410.12097 -410.12097 29.213605 14.342781 47.761485 25.53655 -410.12097 0 300 -410.1211 -410.1211 -0.17002115 -3.3884878 6.2045542 -3.3261298 -410.1211 0 400 -410.24201 -410.24201 -625.97285 -651.15354 -1254.3574 27.592397 -410.24201 0 500 -410.50859 -410.50859 140.16397 129.88132 121.67853 168.93207 -410.50859 0 600 -410.55814 -410.55814 -49.562919 312.17715 -456.14316 -4.7227468 -410.55814 0 700 -410.56546 -410.56546 4.656516 -33.849969 153.29342 -105.4739 -410.56546 0 800 -410.57034 -410.57034 64.633128 90.160995 105.46536 -1.7269711 -410.57034 0 900 -410.57605 -410.57605 256.65374 345.2417 345.33101 79.388528 -410.57605 0 1000 -410.58299 -410.58299 302.36187 355.84139 425.20741 126.03681 -410.58299 0 1100 -410.58558 -410.58558 -31.895544 -24.180382 -44.486042 -27.020207 -410.58558 0 1200 -410.58759 -410.58759 -56.008391 50.971132 2.03086 -221.02716 -410.58759 0 1300 -410.58847 -410.58847 -6.5897065 -36.980948 -27.138017 44.349846 -410.58847 0 1400 -410.5886 -410.5886 -57.419305 -44.530168 -52.324593 -75.403154 -410.5886 0 1500 -410.58898 -410.58898 -2.5643595 -3.6189672 -1.3073187 -2.7667927 -410.58898 0 1600 -410.58911 -410.58911 -3.8700396 8.9732886 14.278502 -34.86191 -410.58911 0 1700 -410.58931 -410.58931 67.54989 53.44382 113.00337 36.202482 -410.58931 0 1800 -410.58933 -410.58933 6.1146572 4.5126945 5.5153848 8.3158924 -410.58933 0 1900 -410.58933 -410.58933 2.7180559 0.54119263 2.2164716 5.3965035 -410.58933 0 2000 -410.58933 -410.58933 1.6988627 0.67392672 1.4772588 2.9454027 -410.58933 0 2100 -410.58934 -410.58934 1.7538082 0.66511716 1.564416 3.0318915 -410.58934 0 2200 -410.58934 -410.58934 2.1761183 0.19750773 1.9325262 4.3983208 -410.58934 0 2300 -410.58934 -410.58934 4.5288049 0.27621152 3.9626117 9.3475914 -410.58934 0 2400 -410.58934 -410.58934 -1.8535927 -4.6488969 -2.1986935 1.2868125 -410.58934 0 2500 -410.58934 -410.58934 0.00032253529 0.33169862 0.19320913 -0.52394014 -410.58934 0 2600 -410.58934 -410.58934 -1.8255668 -2.2417559 -1.8173783 -1.4175661 -410.58934 0 2700 -410.58934 -410.58934 -0.049537354 -0.0015105211 -0.040329241 -0.1067723 -410.58934 0 2800 -410.58934 -410.58934 -0.85222352 -0.52665113 -1.1611904 -0.86882909 -410.58934 0 2900 -410.58934 -410.58934 -0.003114764 0.030765708 -0.0054127638 -0.034697236 -410.58934 0 3000 -410.58934 -410.58934 0.68438069 1.3319198 0.371852 0.34937025 -410.58934 0 3100 -410.58934 -410.58934 -0.031499904 0.0089688035 -0.037731752 -0.065736764 -410.58934 0 3200 -410.58934 -410.58934 -0.12322428 -0.048081306 -0.2540358 -0.067555736 -410.58934 0 3300 -410.58934 -410.58934 0.089409881 0.083387103 0.07562403 0.10921851 -410.58934 0 3400 -410.58934 -410.58934 0.0048897409 0.013502235 0.0043152388 -0.0031482511 -410.58934 0 3500 -410.58934 -410.58934 -0.0039803099 -0.0064757054 -0.0029943538 -0.0024708704 -410.58934 0 3600 -410.58934 -410.58934 0.015216298 0.0099449583 -0.02391927 0.059623207 -410.58934 0 3700 -410.58934 -410.58934 0.014380819 0.02446938 -0.0040801778 0.022753255 -410.58934 0 3800 -410.58934 -410.58934 -0.026421192 -0.0065841051 -0.040635319 -0.032044151 -410.58934 0 3801 -410.58934 -410.58934 0.0060132812 0.0240046 -0.0037616028 -0.0022031536 -410.58934 0 Loop time of 4.8833 on 1 procs for 3801 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 = -409.526686171 -410.589342104 -410.589342104 Force two-norm initial, final = 11.7686 2.14595e-05 Force max component initial, final = 10.5134 2.05854e-05 Final line search alpha, max atom move = 1 2.05854e-05 Iterations, force evaluations = 3801 7600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5628 | 3.5628 | 3.5628 | 0.0 | 72.96 Neigh | 0.78632 | 0.78632 | 0.78632 | 0.0 | 16.10 Comm | 0.17218 | 0.17218 | 0.17218 | 0.0 | 3.53 Output | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3612 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22498 ave 22498 max 22498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22498 Ave neighs/atom = 193.948 Neighbor list builds = 1576 Dangerous builds = 1159 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3801 -409.55265 -409.55265 2851.0603 1776.6243 -4688.7644 11465.321 -409.55265 0 3900 -410.328 -410.328 -18.240283 279.05558 369.00702 -702.78344 -410.328 0 4000 -410.48379 -410.48379 -1386.4315 -1641.9365 -2200.296 -317.06201 -410.48379 0 4100 -410.57584 -410.57584 200.68851 363.10955 47.703195 191.25277 -410.57584 0 4200 -410.57925 -410.57925 -3.4151851 44.869009 11.860357 -66.974921 -410.57925 0 4300 -410.58114 -410.58114 83.466482 160.67187 77.804039 11.923534 -410.58114 0 4400 -410.58156 -410.58156 56.645719 48.973494 65.007501 55.956162 -410.58156 0 4500 -410.58169 -410.58169 -8.3004602 -0.50881957 4.1674523 -28.560013 -410.58169 0 4600 -410.58217 -410.58217 1.2850539 -33.160839 -13.206092 50.222093 -410.58217 0 4700 -410.58223 -410.58223 7.794956 14.746612 21.773216 -13.13496 -410.58223 0 4800 -410.58225 -410.58225 2.0174776 2.9280464 2.0728736 1.0515128 -410.58225 0 4900 -410.58225 -410.58225 2.7087064 0.42775913 7.2073871 0.49097292 -410.58225 0 5000 -410.58225 -410.58225 -0.43005771 -0.51471257 1.7898229 -2.5652834 -410.58225 0 5100 -410.58225 -410.58225 -0.34252199 -1.2937406 -1.8609029 2.1270775 -410.58225 0 5200 -410.58225 -410.58225 0.71279152 -0.9688154 -1.1744816 4.2816715 -410.58225 0 5300 -410.58225 -410.58225 0.092816961 0.18907569 0.049844209 0.039530985 -410.58225 0 5400 -410.58225 -410.58225 0.12558489 -0.058895784 0.42623775 0.0094126992 -410.58225 0 5500 -410.58225 -410.58225 -0.23589944 -0.20025163 -0.15742331 -0.35002337 -410.58225 0 5600 -410.58225 -410.58225 0.018279558 -0.045156063 0.032633015 0.067361722 -410.58225 0 5700 -410.58225 -410.58225 -0.09838083 0.090372073 -0.12590486 -0.2596097 -410.58225 0 5800 -410.58225 -410.58225 -0.17364619 -0.26144184 -0.10935274 -0.150144 -410.58225 0 5900 -410.58225 -410.58225 -0.044814979 0.026477854 -0.14305648 -0.017866314 -410.58225 0 6000 -410.58225 -410.58225 -0.018766229 0.004035211 -0.01869002 -0.041643878 -410.58225 0 6100 -410.58225 -410.58225 -0.001320217 0.0022713149 0.00075609513 -0.0069880609 -410.58225 0 6115 -410.58225 -410.58225 0.00054439781 0.00013435176 0.00038087332 0.0011179683 -410.58225 0 Loop time of 2.84204 on 1 procs for 2314 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 = -409.552653374 -410.582254728 -410.582254728 Force two-norm initial, final = 11.6387 2.46455e-06 Force max component initial, final = 9.80695 9.56224e-07 Final line search alpha, max atom move = 1 9.56224e-07 Iterations, force evaluations = 2314 4622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2264 | 2.2264 | 2.2264 | 0.0 | 78.34 Neigh | 0.30491 | 0.30491 | 0.30491 | 0.0 | 10.73 Comm | 0.091513 | 0.091513 | 0.091513 | 0.0 | 3.22 Output | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2188 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22612 ave 22612 max 22612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22612 Ave neighs/atom = 194.931 Neighbor list builds = 591 Dangerous builds = 341 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6115 -410.58225 -410.58225 0.0005443978 0.00013435175 0.00038087338 0.0011179683 -410.58225 0 6200 -410.58225 -410.58225 -2.8567215e-06 -3.1212903e-05 -3.4425038e-05 5.7067777e-05 -410.58225 0 6300 -410.58225 -410.58225 7.0844909e-09 1.4636212e-08 1.0537673e-08 -3.9204126e-09 -410.58225 0 6400 -410.58225 -410.58225 5.9767694e-10 -6.039571e-09 2.1723582e-09 5.6602437e-09 -410.58225 0 6443 -410.58225 -410.58225 -1.8186377e-09 -3.1115643e-09 -2.0657358e-09 -2.7861299e-10 -410.58225 0 Loop time of 0.376931 on 1 procs for 328 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 = -410.582254728 -410.582254728 -410.582254728 Force two-norm initial, final = 2.00032e-06 3.72247e-12 Force max component initial, final = 9.5631e-07 2.66163e-12 Final line search alpha, max atom move = 1 2.66163e-12 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33339 | 0.33339 | 0.33339 | 0.0 | 88.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010244 | 0.010244 | 0.010244 | 0.0 | 2.72 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.08 Other | | 0.03292 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22613 ave 22613 max 22613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22613 Ave neighs/atom = 194.94 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6443 -410.57192 -410.57192 13.159683 -452.53655 382.15624 109.85936 -410.57192 0 6500 -410.57212 -410.57212 -2.208533 -8.6245842 6.9350433 -4.9360581 -410.57212 0 6600 -410.57212 -410.57212 0.26095232 0.042405937 -0.33140008 1.0718511 -410.57212 0 6700 -410.57212 -410.57212 0.16653184 0.6853846 -0.033308725 -0.15248036 -410.57212 0 6800 -410.57212 -410.57212 0.042563096 0.027867668 0.053178261 0.04664336 -410.57212 0 6900 -410.57212 -410.57212 -0.0017572621 -0.0023668153 -0.00076211644 -0.0021428545 -410.57212 0 7000 -410.57212 -410.57212 1.1336844e-05 2.8936947e-05 4.0279861e-05 -3.5206276e-05 -410.57212 0 7100 -410.57212 -410.57212 -1.8311e-08 9.6651235e-08 -1.5793699e-07 6.352757e-09 -410.57212 0 7200 -410.57212 -410.57212 -4.7720585e-08 -5.0266124e-08 -4.814001e-08 -4.4755621e-08 -410.57212 0 7300 -410.57212 -410.57212 -4.4509193e-09 1.4056118e-09 -5.8783517e-09 -8.880018e-09 -410.57212 0 7309 -410.57212 -410.57212 4.0425284e-09 4.1377668e-09 1.4740088e-09 6.5158097e-09 -410.57212 0 Loop time of 0.941942 on 1 procs for 866 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 = -410.571918224 -410.572122163 -410.572122163 Force two-norm initial, final = 0.516328 6.99367e-12 Force max component initial, final = 0.3871 5.57332e-12 Final line search alpha, max atom move = 1 5.57332e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82991 | 0.82991 | 0.82991 | 0.0 | 88.11 Neigh | 0.0052145 | 0.0052145 | 0.0052145 | 0.0 | 0.55 Comm | 0.025721 | 0.025721 | 0.025721 | 0.0 | 2.73 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.09 Other | | 0.08007 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22661 ave 22661 max 22661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22661 Ave neighs/atom = 195.353 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 : 7309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7309 -410.54489 -410.54489 71.202587 -466.02805 390.26722 289.36859 -410.54489 0 7400 -410.54543 -410.54543 5.705487 7.3076917 6.1468236 3.6619458 -410.54543 0 7500 -410.54543 -410.54543 0.3584878 -0.11275893 -0.066911563 1.2551339 -410.54543 0 7600 -410.54543 -410.54543 0.34279997 0.67644548 0.083217376 0.26873704 -410.54543 0 7700 -410.54543 -410.54543 0.007020522 0.0025501667 0.0086618557 0.0098495436 -410.54543 0 7800 -410.54543 -410.54543 -0.00041798963 0.0045633621 -0.0019703964 -0.0038469346 -410.54543 0 7853 -410.54543 -410.54543 0.0013180876 0.0011940997 0.0033982387 -0.00063807576 -410.54543 0 Loop time of 0.637631 on 1 procs for 544 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 = -410.544894013 -410.545434145 -410.545434145 Force two-norm initial, final = 0.581015 3.87274e-06 Force max component initial, final = 0.398645 2.90615e-06 Final line search alpha, max atom move = 1 2.90615e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55411 | 0.55411 | 0.55411 | 0.0 | 86.90 Neigh | 0.012023 | 0.012023 | 0.012023 | 0.0 | 1.89 Comm | 0.01747 | 0.01747 | 0.01747 | 0.0 | 2.74 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.09 Other | | 0.05336 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22909 ave 22909 max 22909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22909 Ave neighs/atom = 197.491 Neighbor list builds = 23 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7853 -410.50802 -410.50802 132.97748 -404.74349 380.81295 422.86297 -410.50802 0 7900 -410.50887 -410.50887 -1.9490338 -59.828453 27.083215 26.898137 -410.50887 0 8000 -410.5089 -410.5089 -1.4416917 -3.0584183 0.13052284 -1.3971796 -410.5089 0 8100 -410.5089 -410.5089 -0.21981282 0.01776896 -0.15314486 -0.52406256 -410.5089 0 8200 -410.5089 -410.5089 -0.14417481 -0.093078768 -0.18493274 -0.15451291 -410.5089 0 8300 -410.5089 -410.5089 -0.034875423 -0.0024726597 -0.058533182 -0.043620428 -410.5089 0 8400 -410.5089 -410.5089 -0.0045576659 0.00065255661 -0.0092915906 -0.0050339637 -410.5089 0 8402 -410.5089 -410.5089 -0.020479854 -8.1751993e-05 -0.045830439 -0.015527372 -410.5089 0 Loop time of 0.658452 on 1 procs for 549 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 = -410.50802269 -410.508904304 -410.508904304 Force two-norm initial, final = 0.606723 4.14795e-05 Force max component initial, final = 0.36174 3.91996e-05 Final line search alpha, max atom move = 1 3.91996e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56244 | 0.56244 | 0.56244 | 0.0 | 85.42 Neigh | 0.020677 | 0.020677 | 0.020677 | 0.0 | 3.14 Comm | 0.018639 | 0.018639 | 0.018639 | 0.0 | 2.83 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.09 Other | | 0.05601 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22909 ave 22909 max 22909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22909 Ave neighs/atom = 197.491 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 : 8402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8402 -410.46796 -410.46796 168.22255 -320.09297 355.48954 469.27109 -410.46796 0 8500 -410.46893 -410.46893 -5.7707641 -7.1187162 -5.4822821 -4.7112939 -410.46893 0 8600 -410.46893 -410.46893 -1.0095113 -0.94088443 -1.8007601 -0.28688925 -410.46893 0 8700 -410.46893 -410.46893 -0.46746271 -0.80402664 -0.23688328 -0.36147821 -410.46893 0 8800 -410.46893 -410.46893 0.083182141 0.11294433 0.1144403 0.022161792 -410.46893 0 8900 -410.46893 -410.46893 0.038086837 0.022528414 0.068481529 0.023250567 -410.46893 0 9000 -410.46893 -410.46893 0.036533737 -8.9246553e-05 0.068185381 0.041505076 -410.46893 0 9100 -410.46893 -410.46893 0.00053605621 0.00052529398 0.0005739035 0.00050897115 -410.46893 0 9200 -410.46893 -410.46893 2.939398e-07 1.3760805e-06 -2.0650383e-06 1.5707772e-06 -410.46893 0 9300 -410.46893 -410.46893 3.9737765e-11 -1.6376069e-09 3.6881355e-09 -1.9313154e-09 -410.46893 0 9389 -410.46893 -410.46893 -3.7270528e-09 -7.9979707e-09 -8.3659805e-09 5.1827927e-09 -410.46893 0 Loop time of 1.15932 on 1 procs for 987 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 = -410.46796248 -410.468928509 -410.468928509 Force two-norm initial, final = 0.584812 1.11755e-11 Force max component initial, final = 0.401477 7.1567e-12 Final line search alpha, max atom move = 1 7.1567e-12 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0062 | 1.0062 | 1.0062 | 0.0 | 86.79 Neigh | 0.022914 | 0.022914 | 0.022914 | 0.0 | 1.98 Comm | 0.032163 | 0.032163 | 0.032163 | 0.0 | 2.77 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.0010014 | 0.0010014 | 0.0010014 | 0.0 | 0.09 Other | | 0.09689 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22909 ave 22909 max 22909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22909 Ave neighs/atom = 197.491 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 : 9389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9389 -410.42989 -410.42989 184.92819 -218.47015 320.84356 452.41116 -410.42989 0 9400 -410.4306 -410.4306 -20.679201 -7.2772038 -26.269015 -28.491383 -410.4306 0 9500 -410.43074 -410.43074 -0.73930962 -0.72338883 0.2213024 -1.7158424 -410.43074 0 9600 -410.43074 -410.43074 0.23289709 -0.14289937 0.29969806 0.54189258 -410.43074 0 9700 -410.43074 -410.43074 0.033552755 0.0037069332 0.067827823 0.029123508 -410.43074 0 9800 -410.43074 -410.43074 0.0048343595 -0.0047344702 0.0073212202 0.011916328 -410.43074 0 9885 -410.43074 -410.43074 -0.0053894364 -0.0069951994 -0.0011572491 -0.0080158608 -410.43074 0 Loop time of 0.63698 on 1 procs for 496 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.429891527 -410.430739625 -410.430739625 Force two-norm initial, final = 0.521619 1.01767e-05 Force max component initial, final = 0.387095 6.85822e-06 Final line search alpha, max atom move = 1 6.85822e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5463 | 0.5463 | 0.5463 | 0.0 | 85.76 Neigh | 0.017436 | 0.017436 | 0.017436 | 0.0 | 2.74 Comm | 0.018075 | 0.018075 | 0.018075 | 0.0 | 2.84 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.09 Other | | 0.0545 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22909 ave 22909 max 22909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22909 Ave neighs/atom = 197.491 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 : 9885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9885 -410.39772 -410.39772 196.14089 -104.16337 281.3867 411.19933 -410.39772 0 9900 -410.39826 -410.39826 -19.63533 82.877504 2.1484781 -143.93197 -410.39826 0 10000 -410.39836 -410.39836 -1.1859287 -0.54666763 -2.3316749 -0.6794436 -410.39836 0 10100 -410.39836 -410.39836 0.25584698 0.28849179 0.21944372 0.25960544 -410.39836 0 10200 -410.39836 -410.39836 0.044267804 0.073812088 0.066442189 -0.0074508637 -410.39836 0 10300 -410.39836 -410.39836 0.0002408525 0.0072285333 -0.0018280048 -0.0046779709 -410.39836 0 10400 -410.39836 -410.39836 -0.0035725657 -0.0031097676 -0.003916316 -0.0036916135 -410.39836 0 10500 -410.39836 -410.39836 -9.7563627e-06 0.00011760866 -0.00010885187 -3.8025872e-05 -410.39836 0 10600 -410.39836 -410.39836 -6.194529e-08 1.7138437e-07 -3.4840972e-07 -8.8105278e-09 -410.39836 0 10700 -410.39836 -410.39836 1.0905705e-07 1.1261847e-07 1.54544e-07 6.0008679e-08 -410.39836 0 10710 -410.39836 -410.39836 2.4558933e-08 5.006894e-08 6.3658171e-08 -4.0050313e-08 -410.39836 0 Loop time of 1.03885 on 1 procs for 825 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.397723772 -410.39835642 -410.39835642 Force two-norm initial, final = 0.4453 8.57557e-11 Force max component initial, final = 0.351877 5.44759e-11 Final line search alpha, max atom move = 1 5.44759e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89738 | 0.89738 | 0.89738 | 0.0 | 86.38 Neigh | 0.022993 | 0.022993 | 0.022993 | 0.0 | 2.21 Comm | 0.02891 | 0.02891 | 0.02891 | 0.0 | 2.78 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.09 Other | | 0.08848 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22869 ave 22869 max 22869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22869 Ave neighs/atom = 197.147 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 : 10710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10710 -410.37422 -410.37422 202.01034 19.732443 240.87693 345.42164 -410.37422 0 10800 -410.37461 -410.37461 -5.6234447 -7.4635074 -3.1276754 -6.2791514 -410.37461 0 10900 -410.37461 -410.37461 0.13866048 0.11264863 0.12009716 0.18323564 -410.37461 0 11000 -410.37461 -410.37461 -0.031995809 0.020371406 -0.074472238 -0.041886597 -410.37461 0 11100 -410.37461 -410.37461 0.037787999 0.026461692 0.048779311 0.038122994 -410.37461 0 11200 -410.37461 -410.37461 0.00019113937 -5.0695783e-07 0.00030653383 0.00026739123 -410.37461 0 11300 -410.37461 -410.37461 2.7891698e-06 -1.1094563e-05 9.4365008e-06 1.0025572e-05 -410.37461 0 11400 -410.37461 -410.37461 1.6900143e-07 -4.5564786e-07 8.7095277e-07 9.169938e-08 -410.37461 0 11419 -410.37461 -410.37461 -3.6109697e-09 -7.9315027e-09 -5.5652307e-09 2.6638242e-09 -410.37461 0 Loop time of 0.847535 on 1 procs for 709 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.374223187 -410.37460975 -410.37460975 Force two-norm initial, final = 0.367297 3.85186e-11 Force max component initial, final = 0.29563 8.2718e-12 Final line search alpha, max atom move = 1 8.2718e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73635 | 0.73635 | 0.73635 | 0.0 | 86.88 Neigh | 0.015941 | 0.015941 | 0.015941 | 0.0 | 1.88 Comm | 0.023211 | 0.023211 | 0.023211 | 0.0 | 2.74 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.09 Other | | 0.07116 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22885 ave 22885 max 22885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22885 Ave neighs/atom = 197.284 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 : 11419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11419 -410.36179 -410.36179 147.54599 61.077558 134.45246 247.10793 -410.36179 0 11500 -410.36194 -410.36194 -10.187752 -10.035143 -6.4991903 -14.028923 -410.36194 0 11600 -410.36194 -410.36194 0.15586648 -1.0715934 0.72784691 0.81134591 -410.36194 0 11700 -410.36194 -410.36194 0.066245841 0.021801807 0.11999468 0.056941037 -410.36194 0 11800 -410.36194 -410.36194 0.0044208909 -0.00059359659 -0.010217983 0.024074252 -410.36194 0 11822 -410.36194 -410.36194 0.0083679299 0.0071942874 0.010852778 0.0070567245 -410.36194 0 Loop time of 0.527911 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 = -410.361787973 -410.36193921 -410.36193921 Force two-norm initial, final = 0.249206 1.64484e-05 Force max component initial, final = 0.211518 9.29056e-06 Final line search alpha, max atom move = 1 9.29056e-06 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45225 | 0.45225 | 0.45225 | 0.0 | 85.67 Neigh | 0.015617 | 0.015617 | 0.015617 | 0.0 | 2.96 Comm | 0.014746 | 0.014746 | 0.014746 | 0.0 | 2.79 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.08 Other | | 0.04478 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22877 ave 22877 max 22877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22877 Ave neighs/atom = 197.216 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 : 11822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11822 -410.36239 -410.36239 130.96153 164.12333 68.587215 160.17405 -410.36239 0 11900 -410.36244 -410.36244 -0.67106475 -1.6705669 -0.96766021 0.62503284 -410.36244 0 12000 -410.36244 -410.36244 -0.069601191 -0.26879351 0.44941594 -0.389426 -410.36244 0 12100 -410.36244 -410.36244 0.02462193 0.021689458 0.020774943 0.031401389 -410.36244 0 12200 -410.36244 -410.36244 -0.016973778 -0.024334931 -0.017009362 -0.0095770408 -410.36244 0 12300 -410.36244 -410.36244 -0.00011987164 -0.00018612671 -3.5490173e-05 -0.00013799804 -410.36244 0 12400 -410.36244 -410.36244 -1.9361833e-06 -2.2825018e-06 -1.6245878e-06 -1.9014601e-06 -410.36244 0 12500 -410.36244 -410.36244 -3.4284295e-09 -1.9685386e-08 7.4307416e-09 1.9693562e-09 -410.36244 0 12600 -410.36244 -410.36244 -4.0692322e-10 1.4769132e-11 -1.6721717e-09 4.3663295e-10 -410.36244 0 12637 -410.36244 -410.36244 1.2561277e-09 1.3426019e-09 7.6025784e-10 1.6655233e-09 -410.36244 0 Loop time of 1.00728 on 1 procs for 815 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.362391358 -410.36244082 -410.36244082 Force two-norm initial, final = 0.205587 2.20875e-12 Force max component initial, final = 0.140501 1.42588e-12 Final line search alpha, max atom move = 1 1.42588e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88318 | 0.88318 | 0.88318 | 0.0 | 87.68 Neigh | 0.0089536 | 0.0089536 | 0.0089536 | 0.0 | 0.89 Comm | 0.027335 | 0.027335 | 0.027335 | 0.0 | 2.71 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.09 Other | | 0.08676 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22877 ave 22877 max 22877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22877 Ave neighs/atom = 197.216 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 : 12637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12637 -410.37497 -410.37497 72.13195 201.68763 -33.032325 47.740544 -410.37497 0 12700 -410.37503 -410.37503 -0.64514828 -1.3895574 -1.8044506 1.2585631 -410.37503 0 12800 -410.37504 -410.37504 -0.10973243 0.60143331 -0.83567225 -0.094958364 -410.37504 0 12900 -410.37504 -410.37504 -0.17496162 -0.2984439 -0.081090361 -0.1453506 -410.37504 0 13000 -410.37504 -410.37504 -0.004126917 -0.0080730076 -0.0063906566 0.0020829133 -410.37504 0 13100 -410.37504 -410.37504 -1.7649777e-05 -8.6513836e-05 -9.5920294e-05 0.0001294848 -410.37504 0 13200 -410.37504 -410.37504 1.1875403e-06 2.2750848e-06 1.1084722e-06 1.7906406e-07 -410.37504 0 13295 -410.37504 -410.37504 1.8177078e-07 1.0644678e-07 2.5856914e-07 1.8029642e-07 -410.37504 0 Loop time of 0.824664 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 = -410.374970747 -410.375035098 -410.375035098 Force two-norm initial, final = 0.183106 2.87078e-10 Force max component initial, final = 0.172675 2.21402e-10 Final line search alpha, max atom move = 1 2.21402e-10 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72645 | 0.72645 | 0.72645 | 0.0 | 88.09 Neigh | 0.0037913 | 0.0037913 | 0.0037913 | 0.0 | 0.46 Comm | 0.02236 | 0.02236 | 0.02236 | 0.0 | 2.71 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.09 Other | | 0.07119 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22893 ave 22893 max 22893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22893 Ave neighs/atom = 197.353 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 : 13295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13295 -410.39619 -410.39619 3.3497636 227.64076 -113.37729 -104.21418 -410.39619 0 13300 -410.39637 -410.39637 46.052571 -39.94831 64.43565 113.67037 -410.39637 0 13400 -410.39642 -410.39642 -0.24929572 -0.29021634 0.45870526 -0.91637607 -410.39642 0 13500 -410.39642 -410.39642 0.02589538 -0.39838227 0.5835803 -0.10751189 -410.39642 0 13600 -410.39642 -410.39642 -1.0660363 -1.8924441 -0.73677266 -0.568892 -410.39642 0 13700 -410.39642 -410.39642 -0.044900127 -0.057912435 -0.036192229 -0.040595716 -410.39642 0 13735 -410.39642 -410.39642 0.077435805 0.062252897 0.11060962 0.059444896 -410.39642 0 Loop time of 0.556297 on 1 procs for 440 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.396190146 -410.396418322 -410.396418322 Force two-norm initial, final = 0.243601 0.000132632 Force max component initial, final = 0.194905 9.4713e-05 Final line search alpha, max atom move = 1 9.4713e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48576 | 0.48576 | 0.48576 | 0.0 | 87.32 Neigh | 0.0082557 | 0.0082557 | 0.0082557 | 0.0 | 1.48 Comm | 0.015069 | 0.015069 | 0.015069 | 0.0 | 2.71 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.09 Other | | 0.04662 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22917 ave 22917 max 22917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22917 Ave neighs/atom = 197.56 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 : 13735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13735 -410.42291 -410.42291 -99.165361 230.20687 -228.90448 -298.79848 -410.42291 0 13800 -410.42346 -410.42346 -7.5288576 -16.09149 -1.9916579 -4.5034253 -410.42346 0 13900 -410.42347 -410.42347 -2.3106693 -3.0822182 -8.5684524 4.7186627 -410.42347 0 14000 -410.42347 -410.42347 -0.35052639 -0.30155964 0.15611454 -0.90613408 -410.42347 0 14100 -410.42347 -410.42347 0.3591089 0.55371821 0.26456301 0.25904548 -410.42347 0 14200 -410.42347 -410.42347 0.012717805 0.017113597 0.018223009 0.0028168092 -410.42347 0 14300 -410.42347 -410.42347 0.013759491 0.0087068452 0.0093244168 0.023247212 -410.42347 0 14400 -410.42347 -410.42347 -0.0029502397 -0.015559962 -0.0018842105 0.0085934537 -410.42347 0 14500 -410.42347 -410.42347 0.00015448748 0.00031518258 -6.0718896e-05 0.00020899876 -410.42347 0 14600 -410.42347 -410.42347 0.00027422963 0.00022770897 0.0003411793 0.00025380061 -410.42347 0 14700 -410.42347 -410.42347 0.00012038355 0.00012335009 7.8224495e-05 0.00015957606 -410.42347 0 14793 -410.42347 -410.42347 -4.4210712e-08 -1.9271247e-06 1.7059738e-06 8.851872e-08 -410.42347 0 Loop time of 1.3473 on 1 procs for 1058 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.422914987 -410.42346771 -410.42346771 Force two-norm initial, final = 0.388036 3.21615e-09 Force max component initial, final = 0.255831 1.64955e-09 Final line search alpha, max atom move = 1 1.64955e-09 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1742 | 1.1742 | 1.1742 | 0.0 | 87.15 Neigh | 0.020362 | 0.020362 | 0.020362 | 0.0 | 1.51 Comm | 0.036494 | 0.036494 | 0.036494 | 0.0 | 2.71 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.0012474 | 0.0012474 | 0.0012474 | 0.0 | 0.09 Other | | 0.1148 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22925 ave 22925 max 22925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22925 Ave neighs/atom = 197.629 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 : 14793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14793 -410.45244 -410.45244 -126.33266 299.22789 -307.38292 -370.84297 -410.45244 0 14800 -410.453 -410.453 7.5615954 -18.824221 -5.2435688 46.752576 -410.453 0 14900 -410.4532 -410.4532 -0.9671749 -1.353704 0.070183381 -1.6180041 -410.4532 0 15000 -410.45321 -410.45321 0.44390323 0.35087426 0.43075986 0.55007557 -410.45321 0 15100 -410.45321 -410.45321 0.327564 0.24631749 0.50222044 0.23415407 -410.45321 0 15200 -410.45321 -410.45321 -0.051250938 -0.099874786 -0.016248894 -0.037629132 -410.45321 0 15293 -410.45321 -410.45321 0.023696184 -0.0018915553 0.029450923 0.043529183 -410.45321 0 Loop time of 0.634877 on 1 procs for 500 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.452435937 -410.453205144 -410.453205144 Force two-norm initial, final = 0.495754 4.63072e-05 Force max component initial, final = 0.317492 3.72696e-05 Final line search alpha, max atom move = 1 3.72696e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53943 | 0.53943 | 0.53943 | 0.0 | 84.97 Neigh | 0.024107 | 0.024107 | 0.024107 | 0.0 | 3.80 Comm | 0.01824 | 0.01824 | 0.01824 | 0.0 | 2.87 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.09 Other | | 0.05241 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22905 ave 22905 max 22905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22905 Ave neighs/atom = 197.457 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 : 15293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15293 -410.48152 -410.48152 -135.81566 316.46275 -330.22149 -393.68824 -410.48152 0 15300 -410.48209 -410.48209 7.9101267 -23.850242 -20.471638 68.05226 -410.48209 0 15400 -410.48233 -410.48233 -0.91362929 -2.1517767 0.060651692 -0.64976285 -410.48233 0 15500 -410.48233 -410.48233 -0.18176712 -0.20719134 -0.36337266 0.025262651 -410.48233 0 15578 -410.48233 -410.48233 -0.032654491 -0.050572103 -0.032809321 -0.014582048 -410.48233 0 Loop time of 0.382186 on 1 procs for 285 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 = -410.481515194 -410.482327703 -410.482327703 Force two-norm initial, final = 0.526183 7.83464e-05 Force max component initial, final = 0.337018 4.32748e-05 Final line search alpha, max atom move = 1 4.32748e-05 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31139 | 0.31139 | 0.31139 | 0.0 | 81.48 Neigh | 0.028403 | 0.028403 | 0.028403 | 0.0 | 7.43 Comm | 0.011548 | 0.011548 | 0.011548 | 0.0 | 3.02 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.01 Modify | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.08 Other | | 0.03049 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22929 ave 22929 max 22929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22929 Ave neighs/atom = 197.664 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 : 15578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15578 -410.5056 -410.5056 -111.93493 340.0925 -336.37388 -339.52342 -410.5056 0 15600 -410.50615 -410.50615 -1.2455035 -5.4943686 -14.7434 16.501258 -410.50615 0 15700 -410.5062 -410.5062 -6.9974961 -9.6542003 -7.4771721 -3.8611157 -410.5062 0 15800 -410.50621 -410.50621 -4.1877722 0.87956236 0.96468576 -14.407565 -410.50621 0 15900 -410.50621 -410.50621 0.28708574 -0.73861704 -0.62392007 2.2237943 -410.50621 0 16000 -410.50621 -410.50621 0.53833926 0.76841056 0.2137856 0.63282164 -410.50621 0 16100 -410.50621 -410.50621 0.0022468487 0.012179563 -0.0035722641 -0.0018667532 -410.50621 0 16200 -410.50621 -410.50621 0.0016655647 0.0011095289 0.0030610224 0.00082614277 -410.50621 0 16300 -410.50621 -410.50621 1.6404951e-05 2.8031782e-05 3.3029766e-05 -1.1846695e-05 -410.50621 0 16400 -410.50621 -410.50621 1.1024775e-07 1.3795823e-07 7.5548795e-08 1.1723623e-07 -410.50621 0 16489 -410.50621 -410.50621 -2.1244233e-09 -7.1073632e-09 9.3089664e-09 -8.5748731e-09 -410.50621 0 Loop time of 1.11488 on 1 procs for 911 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.505600525 -410.50620828 -410.50620828 Force two-norm initial, final = 0.508799 1.35385e-11 Force max component initial, final = 0.291106 7.96941e-12 Final line search alpha, max atom move = 1 7.96941e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95719 | 0.95719 | 0.95719 | 0.0 | 85.86 Neigh | 0.0331 | 0.0331 | 0.0331 | 0.0 | 2.97 Comm | 0.031168 | 0.031168 | 0.031168 | 0.0 | 2.80 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00096273 | 0.00096273 | 0.00096273 | 0.0 | 0.09 Other | | 0.09226 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22693 ave 22693 max 22693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22693 Ave neighs/atom = 195.629 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 : 16489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16489 -410.51875 -410.51875 -36.668047 389.52065 -328.76395 -170.76084 -410.51875 0 16500 -410.51897 -410.51897 32.669627 -23.975898 108.93854 13.046242 -410.51897 0 16600 -410.519 -410.519 0.55769075 -0.1739891 -0.57648223 2.4235436 -410.519 0 16700 -410.519 -410.519 3.1284562 0.78532808 3.9001055 4.6999349 -410.519 0 16800 -410.519 -410.519 0.39060373 0.17152249 1.8726198 -0.87233116 -410.519 0 16900 -410.519 -410.519 -0.036173622 -0.17908261 -0.017991765 0.08855351 -410.519 0 17000 -410.519 -410.519 -0.0036665886 0.0048019685 -0.029512657 0.013710923 -410.519 0 Loop time of 0.632115 on 1 procs for 511 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.51875069 -410.518999676 -410.518999676 Force two-norm initial, final = 0.462203 2.96017e-05 Force max component initial, final = 0.333386 2.5266e-05 Final line search alpha, max atom move = 1 2.5266e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55072 | 0.55072 | 0.55072 | 0.0 | 87.12 Neigh | 0.010163 | 0.010163 | 0.010163 | 0.0 | 1.61 Comm | 0.017229 | 0.017229 | 0.017229 | 0.0 | 2.73 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.09 Other | | 0.05328 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22653 ave 22653 max 22653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22653 Ave neighs/atom = 195.284 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 : 17000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17000 -410.51522 -410.51522 24.024084 338.11807 -321.81619 55.77037 -410.51522 0 17100 -410.51534 -410.51534 1.3972654 2.0708113 0.9573427 1.1636421 -410.51534 0 17200 -410.51534 -410.51534 -0.27596033 -0.02105282 -0.00083955047 -0.80598863 -410.51534 0 17300 -410.51534 -410.51534 0.58979089 0.70714403 0.49155098 0.57067766 -410.51534 0 17400 -410.51534 -410.51534 0.039030591 0.020648733 -0.048630367 0.14507341 -410.51534 0 17500 -410.51534 -410.51534 0.0022319356 0.0030137178 0.0029688041 0.00071328502 -410.51534 0 17521 -410.51534 -410.51534 0.0017175702 0.0024299695 0.0011175059 0.0016052352 -410.51534 0 Loop time of 0.630336 on 1 procs for 521 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.515219991 -410.515342763 -410.515342763 Force two-norm initial, final = 0.403021 2.68129e-06 Force max component initial, final = 0.289382 2.07916e-06 Final line search alpha, max atom move = 1 2.07916e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55362 | 0.55362 | 0.55362 | 0.0 | 87.83 Neigh | 0.0057559 | 0.0057559 | 0.0057559 | 0.0 | 0.91 Comm | 0.016932 | 0.016932 | 0.016932 | 0.0 | 2.69 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.09 Other | | 0.05334 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22661 ave 22661 max 22661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22661 Ave neighs/atom = 195.353 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 : 17521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17521 -410.49072 -410.49072 99.013706 329.62106 -367.50223 334.92229 -410.49072 0 17600 -410.49136 -410.49136 -0.75741841 -0.95040802 -0.77196013 -0.54988709 -410.49136 0 17700 -410.49136 -410.49136 0.15295952 1.3706385 -3.0429438 2.1311838 -410.49136 0 17800 -410.49136 -410.49136 -0.68750071 -0.80573413 -0.72549877 -0.53126923 -410.49136 0 17900 -410.49136 -410.49136 0.12723631 0.17554902 0.066803229 0.13935667 -410.49136 0 18000 -410.49136 -410.49136 0.0083892366 0.017702861 -0.00079874146 0.0082635904 -410.49136 0 18100 -410.49136 -410.49136 0.015016213 0.006764912 0.014343379 0.023940347 -410.49136 0 18200 -410.49136 -410.49136 4.9190068e-05 -0.0002113979 8.830722e-05 0.00027066089 -410.49136 0 18300 -410.49136 -410.49136 9.730587e-09 -4.3034436e-08 5.7329206e-08 1.4896991e-08 -410.49136 0 18378 -410.49136 -410.49136 1.1244354e-09 -2.1257765e-10 6.5139031e-10 2.9344936e-09 -410.49136 0 Loop time of 1.08889 on 1 procs for 857 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.490717957 -410.491358128 -410.491358128 Force two-norm initial, final = 0.518134 3.92755e-12 Force max component initial, final = 0.314535 2.51128e-12 Final line search alpha, max atom move = 1 2.51128e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95272 | 0.95272 | 0.95272 | 0.0 | 87.49 Neigh | 0.012016 | 0.012016 | 0.012016 | 0.0 | 1.10 Comm | 0.029713 | 0.029713 | 0.029713 | 0.0 | 2.73 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.09 Other | | 0.09335 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22661 ave 22661 max 22661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22661 Ave neighs/atom = 195.353 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18378 -410.44362 -410.44362 200.68365 301.4909 -322.18271 622.74275 -410.44362 0 18400 -410.4452 -410.4452 85.355475 90.761206 177.18241 -11.877196 -410.4452 0 18500 -410.44549 -410.44549 31.632982 42.630483 50.86739 1.4010733 -410.44549 0 18600 -410.44552 -410.44552 3.2820061 4.1909751 6.1898159 -0.53477273 -410.44552 0 18700 -410.44552 -410.44552 2.3617625 2.9927288 4.7181663 -0.62560755 -410.44552 0 18800 -410.44552 -410.44552 1.0500867 1.2581007 1.8981123 -0.0059529607 -410.44552 0 18900 -410.44552 -410.44552 0.67348593 0.79071313 1.1699329 0.059811724 -410.44552 0 19000 -410.44552 -410.44552 0.91727793 1.1787698 1.8884337 -0.3153697 -410.44552 0 19100 -410.44552 -410.44552 0.23606467 0.20032634 0.18614636 0.32172132 -410.44552 0 19200 -410.44552 -410.44552 0.34310918 0.22968887 0.092819303 0.70681938 -410.44552 0 19300 -410.44552 -410.44552 0.38480493 0.26721683 0.13268466 0.7545133 -410.44552 0 19400 -410.44552 -410.44552 -0.0083436379 0.011541078 -0.013447082 -0.02312491 -410.44552 0 19500 -410.44552 -410.44552 -0.00017416368 -0.00030957003 -0.00024824905 3.5328037e-05 -410.44552 0 19600 -410.44552 -410.44552 -5.5100928e-05 -7.200259e-05 -0.00015512207 6.1821872e-05 -410.44552 0 19700 -410.44552 -410.44552 -2.2282464e-06 1.0179843e-05 1.8989185e-06 -1.87635e-05 -410.44552 0 19800 -410.44552 -410.44552 -4.7208227e-05 -4.2845875e-05 -5.5366003e-05 -4.3412802e-05 -410.44552 0 19900 -410.44552 -410.44552 8.1272892e-08 9.7973176e-08 6.7234437e-08 7.8611063e-08 -410.44552 0 20000 -410.44552 -410.44552 -9.4368246e-09 9.6778431e-09 -2.3829684e-08 -1.4158633e-08 -410.44552 0 20100 -410.44552 -410.44552 1.4227662e-08 1.6454581e-08 2.5026592e-08 1.2018122e-09 -410.44552 0 20200 -410.44552 -410.44552 3.0257092e-09 1.8844205e-09 7.2342173e-09 -4.1510349e-11 -410.44552 0 20206 -410.44552 -410.44552 -6.0873739e-10 -1.0562498e-09 -4.1644495e-10 -3.5351743e-10 -410.44552 0 Loop time of 2.44786 on 1 procs for 1828 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.443617304 -410.445522989 -410.445522989 Force two-norm initial, final = 0.673962 1.41582e-12 Force max component initial, final = 0.53302 9.04103e-13 Final line search alpha, max atom move = 1 9.04103e-13 Iterations, force evaluations = 1828 3656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.996 | 1.996 | 1.996 | 0.0 | 81.54 Neigh | 0.17959 | 0.17959 | 0.17959 | 0.0 | 7.34 Comm | 0.073084 | 0.073084 | 0.073084 | 0.0 | 2.99 Output | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.02 Modify | 0.0021508 | 0.0021508 | 0.0021508 | 0.0 | 0.09 Other | | 0.1967 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22677 ave 22677 max 22677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22677 Ave neighs/atom = 195.491 Neighbor list builds = 321 Dangerous builds = 283 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20206 -410.37572 -410.37572 278.63769 219.27374 -254.56678 871.2061 -410.37572 0 20300 -410.37938 -410.37938 5.6384675 -3.5066222 6.161734 14.260291 -410.37938 0 20400 -410.37939 -410.37939 1.2641809 0.91845288 1.7307987 1.1432912 -410.37939 0 20500 -410.37939 -410.37939 0.88072636 0.89581099 0.26427308 1.482095 -410.37939 0 20600 -410.37939 -410.37939 1.108336 0.18771689 2.4401205 0.69717045 -410.37939 0 20700 -410.37939 -410.37939 -0.20909224 -0.19234511 -0.18013073 -0.25480088 -410.37939 0 20796 -410.37939 -410.37939 0.034604623 0.089848942 0.049241357 -0.035276429 -410.37939 0 Loop time of 0.761325 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 = -410.375719309 -410.379392797 -410.379392797 Force two-norm initial, final = 0.834095 0.000119691 Force max component initial, final = 0.745814 7.69318e-05 Final line search alpha, max atom move = 1 7.69318e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63657 | 0.63657 | 0.63657 | 0.0 | 83.61 Neigh | 0.040183 | 0.040183 | 0.040183 | 0.0 | 5.28 Comm | 0.021915 | 0.021915 | 0.021915 | 0.0 | 2.88 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.08 Other | | 0.06193 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22797 ave 22797 max 22797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22797 Ave neighs/atom = 196.526 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 : 20796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20796 -410.29174 -410.29174 313.9532 133.79516 -228.9154 1036.9798 -410.29174 0 20800 -410.29488 -410.29488 962.40383 83.889506 1623.3473 1179.9746 -410.29488 0 20900 -410.29703 -410.29703 -7.9024915 -23.124331 -10.853186 10.270043 -410.29703 0 21000 -410.29704 -410.29704 0.65404565 0.71986839 0.39086658 0.85140197 -410.29704 0 21100 -410.29704 -410.29704 -0.62173026 -0.9171108 -0.36737822 -0.58070177 -410.29704 0 21200 -410.29704 -410.29704 0.40792843 0.8146109 -0.094253527 0.50342793 -410.29704 0 21300 -410.29704 -410.29704 0.27111724 0.12546976 0.39735131 0.29053066 -410.29704 0 21400 -410.29704 -410.29704 0.19521613 0.23768719 0.15835944 0.18960175 -410.29704 0 21500 -410.29704 -410.29704 -0.41821101 -0.26988632 -0.83157404 -0.15317267 -410.29704 0 21600 -410.29704 -410.29704 -0.0064942468 0.0053438425 -0.01877315 -0.0060534332 -410.29704 0 21601 -410.29704 -410.29704 0.002243934 -0.00057352961 0.0027927391 0.0045125925 -410.29704 0 Loop time of 1.01936 on 1 procs for 805 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.291743451 -410.297037445 -410.297037445 Force two-norm initial, final = 0.962453 9.13006e-06 Force max component initial, final = 0.887922 3.86318e-06 Final line search alpha, max atom move = 1 3.86318e-06 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8558 | 0.8558 | 0.8558 | 0.0 | 83.95 Neigh | 0.050297 | 0.050297 | 0.050297 | 0.0 | 4.93 Comm | 0.029482 | 0.029482 | 0.029482 | 0.0 | 2.89 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.02 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.08 Other | | 0.08274 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22797 ave 22797 max 22797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22797 Ave neighs/atom = 196.526 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 : 21601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21601 -410.19756 -410.19756 331.31566 83.670827 -229.09461 1139.3708 -410.19756 0 21700 -410.204 -410.204 -5.5841699 -19.080003 0.016867835 2.3106253 -410.204 0 21800 -410.204 -410.204 -1.7193099 -1.8082854 -3.1316393 -0.21800491 -410.204 0 21900 -410.204 -410.204 0.71115672 1.5733006 0.76089805 -0.20072844 -410.204 0 22000 -410.204 -410.204 0.015519329 0.012957229 -0.023524432 0.057125191 -410.204 0 22100 -410.204 -410.204 -0.00017536117 6.4684463e-05 0.00065531094 -0.0012460789 -410.204 0 22200 -410.204 -410.204 0.00052636608 0.00086430887 0.0021934711 -0.0014786817 -410.204 0 22300 -410.204 -410.204 -1.0934809e-05 -0.0012266667 1.4648161e-05 0.0011792141 -410.204 0 22400 -410.204 -410.204 -2.4412797e-07 -7.1641977e-08 -4.8250322e-08 -6.1249161e-07 -410.204 0 22488 -410.204 -410.204 -1.1051019e-08 3.2953822e-09 -5.9898945e-08 2.3450505e-08 -410.204 0 Loop time of 1.11853 on 1 procs for 887 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.197555309 -410.2040024 -410.2040024 Force two-norm initial, final = 1.05127 5.56669e-11 Force max component initial, final = 0.975836 5.13228e-11 Final line search alpha, max atom move = 1 5.13228e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96197 | 0.96197 | 0.96197 | 0.0 | 86.00 Neigh | 0.03048 | 0.03048 | 0.03048 | 0.0 | 2.73 Comm | 0.031168 | 0.031168 | 0.031168 | 0.0 | 2.79 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.0011742 | 0.0011742 | 0.0011742 | 0.0 | 0.10 Other | | 0.09357 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22805 ave 22805 max 22805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22805 Ave neighs/atom = 196.595 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 : 22488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22488 -410.09929 -410.09929 299.16119 -65.768361 -209.91642 1173.1683 -410.09929 0 22500 -410.10531 -410.10531 -10.92856 -81.397895 -57.177811 105.79003 -410.10531 0 22600 -410.10616 -410.10616 -2.2726236 -2.4284235 -3.174273 -1.2151742 -410.10616 0 22700 -410.10617 -410.10617 -1.324699 -5.4461836 1.9254142 -0.4533276 -410.10617 0 22800 -410.10617 -410.10617 0.0028277303 -0.050141348 0.021431401 0.037193139 -410.10617 0 22900 -410.10617 -410.10617 0.03691126 -0.083402122 0.099148188 0.094987714 -410.10617 0 23000 -410.10617 -410.10617 0.00079350234 0.0010406223 6.672296e-05 0.0012731618 -410.10617 0 23100 -410.10617 -410.10617 -7.0989671e-06 -0.0012909705 0.00076272749 0.00050694614 -410.10617 0 23109 -410.10617 -410.10617 -0.0034771945 -0.0016419917 -0.0056351676 -0.0031544241 -410.10617 0 Loop time of 0.822692 on 1 procs for 621 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.099290125 -410.106166709 -410.106166709 Force two-norm initial, final = 1.07873 5.74598e-06 Force max component initial, final = 1.00506 4.82946e-06 Final line search alpha, max atom move = 1 4.82946e-06 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69175 | 0.69175 | 0.69175 | 0.0 | 84.08 Neigh | 0.037746 | 0.037746 | 0.037746 | 0.0 | 4.59 Comm | 0.023696 | 0.023696 | 0.023696 | 0.0 | 2.88 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.09 Other | | 0.06861 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22765 ave 22765 max 22765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22765 Ave neighs/atom = 196.25 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 : 23109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23109 -410.00209 -410.00209 126.82768 -466.40472 -232.06397 1078.9517 -410.00209 0 23200 -410.00817 -410.00817 -0.6138761 1.9418723 -1.8598598 -1.9236408 -410.00817 0 23300 -410.00817 -410.00817 2.1777192 2.6267464 2.4137365 1.4926747 -410.00817 0 23400 -410.00817 -410.00817 -0.018237761 -0.19970998 0.20031503 -0.055318334 -410.00817 0 23500 -410.00817 -410.00817 -0.054579068 -0.11064148 -0.0058609676 -0.04723476 -410.00817 0 23600 -410.00817 -410.00817 -0.00062709268 0.00047695439 -0.0067487513 0.0043905189 -410.00817 0 23700 -410.00817 -410.00817 -0.00029556116 -0.00011233873 -0.0005543332 -0.00022001155 -410.00817 0 23800 -410.00817 -410.00817 -4.8065343e-05 -9.5480646e-05 -2.9086027e-05 -1.9629356e-05 -410.00817 0 23818 -410.00817 -410.00817 -4.0297556e-07 -2.8304859e-06 -5.3941495e-07 2.1609741e-06 -410.00817 0 Loop time of 0.935261 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 = -410.002093659 -410.008173589 -410.008173589 Force two-norm initial, final = 1.07699 6.26367e-09 Force max component initial, final = 0.924607 2.42675e-09 Final line search alpha, max atom move = 1 2.42675e-09 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79293 | 0.79293 | 0.79293 | 0.0 | 84.78 Neigh | 0.036124 | 0.036124 | 0.036124 | 0.0 | 3.86 Comm | 0.026502 | 0.026502 | 0.026502 | 0.0 | 2.83 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.08 Other | | 0.07874 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22725 ave 22725 max 22725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22725 Ave neighs/atom = 195.905 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 : 23818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23818 -409.9092 -409.9092 89.285178 -514.21445 -218.4852 1000.5552 -409.9092 0 23900 -409.91447 -409.91447 -14.161466 -81.395239 27.561148 11.349693 -409.91447 0 24000 -409.91451 -409.91451 1.300693 0.50116059 4.6893777 -1.2884592 -409.91451 0 24100 -409.91451 -409.91451 -0.65346215 0.91530371 -1.7537782 -1.1219119 -409.91451 0 24200 -409.91451 -409.91451 -0.012425474 0.0073131744 0.0041825636 -0.04877216 -409.91451 0 24300 -409.91451 -409.91451 0.0001195535 0.00097862647 -0.00047379396 -0.00014617202 -409.91451 0 24400 -409.91451 -409.91451 5.5206959e-05 3.1886049e-05 2.5939348e-05 0.00010779548 -409.91451 0 24500 -409.91451 -409.91451 -6.0286072e-08 -1.1965923e-07 -1.3989783e-07 7.869885e-08 -409.91451 0 24551 -409.91451 -409.91451 1.752416e-09 -7.3710724e-08 5.2419172e-08 2.6548801e-08 -409.91451 0 Loop time of 0.930134 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 = energy tolerance Energy initial, next-to-last, final = -409.909204782 -409.914511114 -409.914511114 Force two-norm initial, final = 1.02953 1.0711e-10 Force max component initial, final = 0.857568 6.32069e-11 Final line search alpha, max atom move = 1 6.32069e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79522 | 0.79522 | 0.79522 | 0.0 | 85.50 Neigh | 0.029669 | 0.029669 | 0.029669 | 0.0 | 3.19 Comm | 0.026121 | 0.026121 | 0.026121 | 0.0 | 2.81 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.09 Other | | 0.07815 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22721 ave 22721 max 22721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22721 Ave neighs/atom = 195.871 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 : 24551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24551 -409.82409 -409.82409 93.425304 -473.67952 -185.42823 939.38366 -409.82409 0 24600 -409.82848 -409.82848 -5.0177825 -8.3464355 -1.6978489 -5.0090632 -409.82848 0 24700 -409.8286 -409.8286 2.0244383 1.8226016 7.6420561 -3.3913428 -409.8286 0 24800 -409.8286 -409.8286 -0.059206726 1.1722713 -0.75072967 -0.59916176 -409.8286 0 24900 -409.8286 -409.8286 -0.068701385 -0.1510335 -0.056623428 0.0015527777 -409.8286 0 25000 -409.8286 -409.8286 -0.00022486326 -0.00069853432 -0.00042721283 0.00045115739 -409.8286 0 25100 -409.8286 -409.8286 -0.00019848451 -0.00026378687 -0.00025740174 -7.4264935e-05 -409.8286 0 25103 -409.8286 -409.8286 -2.6314945e-05 -9.6805835e-06 -4.7195979e-05 -2.2068274e-05 -409.8286 0 Loop time of 0.704931 on 1 procs for 552 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.824085517 -409.828599535 -409.828599535 Force two-norm initial, final = 0.959415 5.53101e-08 Force max component initial, final = 0.805248 4.04613e-08 Final line search alpha, max atom move = 1 4.04613e-08 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59773 | 0.59773 | 0.59773 | 0.0 | 84.79 Neigh | 0.029582 | 0.029582 | 0.029582 | 0.0 | 4.20 Comm | 0.019833 | 0.019833 | 0.019833 | 0.0 | 2.81 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.09 Other | | 0.05705 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22941 ave 22941 max 22941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22941 Ave neighs/atom = 197.767 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 : 25103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25103 -409.74882 -409.74882 95.326979 -415.1926 -154.01691 855.19044 -409.74882 0 25200 -409.75242 -409.75242 -8.1990076 -6.0895973 -19.288252 0.78082633 -409.75242 0 25300 -409.75242 -409.75242 0.20460994 1.3017947 -0.088523439 -0.59944146 -409.75242 0 25400 -409.75242 -409.75242 0.36930407 0.46292661 0.36027236 0.28471323 -409.75242 0 25500 -409.75242 -409.75242 -0.0069736002 0.021179061 -0.02973828 -0.012361582 -409.75242 0 25600 -409.75242 -409.75242 -0.00095882469 0.00030269854 -0.0018308777 -0.0013482949 -409.75242 0 25700 -409.75242 -409.75242 -8.6180852e-05 -0.00015470777 -0.00011705885 1.3224071e-05 -409.75242 0 25800 -409.75242 -409.75242 -3.4987393e-06 6.6826727e-06 -4.7295185e-06 -1.2449372e-05 -409.75242 0 25900 -409.75242 -409.75242 1.6739821e-07 2.1442098e-07 1.6092744e-07 1.2684621e-07 -409.75242 0 26000 -409.75242 -409.75242 -1.0935584e-09 2.6785248e-09 4.9102442e-10 -6.4502243e-09 -409.75242 0 26100 -409.75242 -409.75242 -5.9574569e-09 9.0101958e-09 -8.8471958e-09 -1.8035371e-08 -409.75242 0 26135 -409.75242 -409.75242 3.5291993e-10 -1.6630214e-09 -2.9570229e-10 3.0174835e-09 -409.75242 0 Loop time of 1.35661 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 = -409.748823213 -409.752423207 -409.752423207 Force two-norm initial, final = 0.864443 3.9016e-12 Force max component initial, final = 0.733177 2.58638e-12 Final line search alpha, max atom move = 1 2.58638e-12 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1578 | 1.1578 | 1.1578 | 0.0 | 85.35 Neigh | 0.045575 | 0.045575 | 0.045575 | 0.0 | 3.36 Comm | 0.037877 | 0.037877 | 0.037877 | 0.0 | 2.79 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.02 Modify | 0.0011561 | 0.0011561 | 0.0011561 | 0.0 | 0.09 Other | | 0.114 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22965 ave 22965 max 22965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22965 Ave neighs/atom = 197.974 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 : 26135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26135 -409.68466 -409.68466 88.652676 -350.36676 -127.68438 744.00917 -409.68466 0 26200 -409.68727 -409.68727 -10.956489 7.7609284 -34.291933 -6.3384635 -409.68727 0 26300 -409.68731 -409.68731 -0.89160027 2.0351053 2.1794755 -6.8893817 -409.68731 0 26400 -409.68731 -409.68731 1.4027145 1.3027936 1.5616138 1.3437362 -409.68731 0 26500 -409.68731 -409.68731 0.41892698 0.28876634 0.78496582 0.18304876 -409.68731 0 26600 -409.68731 -409.68731 0.17052864 0.039683019 0.37668134 0.095221575 -409.68731 0 26700 -409.68731 -409.68731 0.18344164 -0.11026178 0.10739471 0.55319199 -409.68731 0 26800 -409.68731 -409.68731 0.028512947 -0.0067759207 0.067699207 0.024615554 -409.68731 0 26900 -409.68731 -409.68731 -0.0015859437 -0.0014393582 -0.0032274777 -9.0995298e-05 -409.68731 0 27000 -409.68731 -409.68731 -4.6350849e-06 -8.3757465e-05 5.1106693e-05 1.8745518e-05 -409.68731 0 27100 -409.68731 -409.68731 9.6051555e-10 2.6624546e-08 -1.608415e-07 1.370985e-07 -409.68731 0 27200 -409.68731 -409.68731 2.7639618e-09 5.1283739e-09 6.9165024e-09 -3.752991e-09 -409.68731 0 27227 -409.68731 -409.68731 -1.7529667e-08 -4.8610619e-09 -3.6367417e-08 -1.1360521e-08 -409.68731 0 Loop time of 1.39002 on 1 procs for 1092 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.684656035 -409.687308188 -409.687308188 Force two-norm initial, final = 0.746704 3.35222e-11 Force max component initial, final = 0.637944 3.11861e-11 Final line search alpha, max atom move = 1 3.11861e-11 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.178 | 1.178 | 1.178 | 0.0 | 84.75 Neigh | 0.055703 | 0.055703 | 0.055703 | 0.0 | 4.01 Comm | 0.040067 | 0.040067 | 0.040067 | 0.0 | 2.88 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.02 Modify | 0.001164 | 0.001164 | 0.001164 | 0.0 | 0.08 Other | | 0.1149 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22989 ave 22989 max 22989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22989 Ave neighs/atom = 198.181 Neighbor list builds = 98 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27227 -409.63234 -409.63234 76.133055 -280.64614 -105.26428 614.30958 -409.63234 0 27300 -409.6341 -409.6341 14.261466 15.616604 8.5460426 18.621751 -409.6341 0 27400 -409.63411 -409.63411 1.3651498 -0.43689148 2.7663767 1.7659643 -409.63411 0 27500 -409.63411 -409.63411 0.065433346 -0.033777738 -0.046383235 0.27646101 -409.63411 0 27600 -409.63411 -409.63411 0.0024311887 0.0085695691 0.0026581381 -0.0039341412 -409.63411 0 27639 -409.63411 -409.63411 0.00017938594 0.00079205485 0.00054400051 -0.00079789753 -409.63411 0 Loop time of 0.527058 on 1 procs for 412 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.632337176 -409.634114621 -409.634114621 Force two-norm initial, final = 0.613146 1.29316e-06 Force max component initial, final = 0.526798 6.84134e-07 Final line search alpha, max atom move = 1 6.84134e-07 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44204 | 0.44204 | 0.44204 | 0.0 | 83.87 Neigh | 0.025997 | 0.025997 | 0.025997 | 0.0 | 4.93 Comm | 0.015147 | 0.015147 | 0.015147 | 0.0 | 2.87 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.09 Other | | 0.04334 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22989 ave 22989 max 22989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22989 Ave neighs/atom = 198.181 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 : 27639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27639 -409.59234 -409.59234 59.860432 -207.34831 -85.740202 472.66981 -409.59234 0 27700 -409.59337 -409.59337 -10.673606 -3.9489554 -23.50699 -4.5648732 -409.59337 0 27800 -409.59338 -409.59338 0.031608894 -0.83673553 1.2992676 -0.36770541 -409.59338 0 27900 -409.59338 -409.59338 -0.77006747 -1.1954368 -1.5674355 0.45266986 -409.59338 0 28000 -409.59338 -409.59338 -0.12647953 0.097821404 0.029714001 -0.50697398 -409.59338 0 28100 -409.59338 -409.59338 -0.0028255318 0.027728599 0.0035193608 -0.039724555 -409.59338 0 28156 -409.59338 -409.59338 0.00036138954 0.00018889657 0.00023781586 0.00065745621 -409.59338 0 Loop time of 0.657009 on 1 procs for 517 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.592339808 -409.593383959 -409.593383959 Force two-norm initial, final = 0.469374 9.43992e-07 Force max component initial, final = 0.405378 5.63797e-07 Final line search alpha, max atom move = 1 5.63797e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55966 | 0.55966 | 0.55966 | 0.0 | 85.18 Neigh | 0.023131 | 0.023131 | 0.023131 | 0.0 | 3.52 Comm | 0.018611 | 0.018611 | 0.018611 | 0.0 | 2.83 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.02 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.09 Other | | 0.05493 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22981 ave 22981 max 22981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22981 Ave neighs/atom = 198.112 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 : 28156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28156 -409.56495 -409.56495 41.43687 -131.58712 -68.268193 324.16593 -409.56495 0 28200 -409.56544 -409.56544 0.09274452 0.82176817 4.9118995 -5.4554341 -409.56544 0 28300 -409.56545 -409.56545 -0.22476454 -1.7546674 2.6819245 -1.6015506 -409.56545 0 28400 -409.56545 -409.56545 0.41002015 0.47932618 0.83605171 -0.08531744 -409.56545 0 28500 -409.56545 -409.56545 0.71856137 1.0442444 0.9847386 0.12670108 -409.56545 0 28600 -409.56545 -409.56545 -0.30944717 -0.16649069 -0.2822671 -0.47958373 -409.56545 0 28700 -409.56545 -409.56545 -0.010566284 -0.015213761 0.017717328 -0.034202418 -409.56545 0 28800 -409.56545 -409.56545 0.01491829 0.015392019 0.010379559 0.018983294 -409.56545 0 28900 -409.56545 -409.56545 0.00068746955 -0.0041925584 0.00076731693 0.0054876501 -409.56545 0 28950 -409.56545 -409.56545 0.0023067358 0.0047234744 0.00067698959 0.0015197434 -409.56545 0 Loop time of 1.02483 on 1 procs for 794 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.564954949 -409.565447795 -409.565447795 Force two-norm initial, final = 0.31997 4.30643e-06 Force max component initial, final = 0.278039 4.05185e-06 Final line search alpha, max atom move = 1 4.05185e-06 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88354 | 0.88354 | 0.88354 | 0.0 | 86.21 Neigh | 0.024494 | 0.024494 | 0.024494 | 0.0 | 2.39 Comm | 0.028153 | 0.028153 | 0.028153 | 0.0 | 2.75 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.08 Other | | 0.0876 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23157 ave 23157 max 23157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23157 Ave neighs/atom = 199.629 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 : 28950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28950 -409.55036 -409.55036 22.115818 -54.256469 -52.150615 172.75454 -409.55036 0 29000 -409.5505 -409.5505 0.60258286 1.4953299 -1.6884555 2.0008742 -409.5505 0 29100 -409.5505 -409.5505 0.14771976 0.041512575 0.71423777 -0.31259105 -409.5505 0 29200 -409.5505 -409.5505 0.0092581022 0.033283843 0.0045760092 -0.010085546 -409.5505 0 29300 -409.5505 -409.5505 -0.051176883 -0.040879606 -0.16306968 0.050418639 -409.5505 0 29400 -409.5505 -409.5505 0.0015173669 8.2283078e-05 0.004135701 0.00033411675 -409.5505 0 29425 -409.5505 -409.5505 -0.0026765505 -0.0093579457 0.0062738739 -0.0049455797 -409.5505 0 Loop time of 0.607798 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 = -409.550357996 -409.550503103 -409.550503103 Force two-norm initial, final = 0.16953 1.0595e-05 Force max component initial, final = 0.148181 8.02724e-06 Final line search alpha, max atom move = 1 8.02724e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52319 | 0.52319 | 0.52319 | 0.0 | 86.08 Neigh | 0.016059 | 0.016059 | 0.016059 | 0.0 | 2.64 Comm | 0.016829 | 0.016829 | 0.016829 | 0.0 | 2.77 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.08 Other | | 0.05111 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23189 ave 23189 max 23189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23189 Ave neighs/atom = 199.905 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 : 29425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29425 -409.54865 -409.54865 2.9285911 23.914105 -36.782745 21.654413 -409.54865 0 29500 -409.54866 -409.54866 -0.14371427 0.10144937 -0.5732841 0.040691917 -409.54866 0 29600 -409.54866 -409.54866 -1.0963221 -1.2740834 -2.0248314 0.0099484797 -409.54866 0 29700 -409.54866 -409.54866 0.19891165 0.18488515 0.11541329 0.29643651 -409.54866 0 29800 -409.54866 -409.54866 0.0024872902 0.0062019103 -0.0010471961 0.0023071563 -409.54866 0 29900 -409.54866 -409.54866 0.00068602012 1.5143176e-05 0.0023407973 -0.00029788015 -409.54866 0 30000 -409.54866 -409.54866 0.00014330813 0.00024151161 2.1806853e-05 0.00016660594 -409.54866 0 30100 -409.54866 -409.54866 1.2202166e-05 2.0302166e-05 2.0543202e-05 -4.2388693e-06 -409.54866 0 30200 -409.54866 -409.54866 5.5432299e-09 9.0732091e-09 -1.205695e-09 8.7621755e-09 -409.54866 0 30282 -409.54866 -409.54866 -2.1644725e-09 1.0833933e-09 -4.8293648e-09 -2.7474461e-09 -409.54866 0 Loop time of 1.08534 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 = -409.548649394 -409.548659045 -409.548659045 Force two-norm initial, final = 0.0439674 5.13988e-12 Force max component initial, final = 0.0315516 4.14268e-12 Final line search alpha, max atom move = 1 4.14268e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95784 | 0.95784 | 0.95784 | 0.0 | 88.25 Neigh | 0.0023193 | 0.0023193 | 0.0023193 | 0.0 | 0.21 Comm | 0.029027 | 0.029027 | 0.029027 | 0.0 | 2.67 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.09 Other | | 0.09503 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23205 ave 23205 max 23205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23205 Ave neighs/atom = 200.043 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 : 30282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30282 -409.55987 -409.55987 -15.178175 102.41276 -21.634974 -126.31231 -409.55987 0 30300 -409.55995 -409.55995 -2.2114699 -35.476058 0.059057141 28.782591 -409.55995 0 30400 -409.55996 -409.55996 0.95417383 1.5312479 1.3953796 -0.064105944 -409.55996 0 30500 -409.55996 -409.55996 -0.74850491 -0.68069454 -0.66160003 -0.90322017 -409.55996 0 30600 -409.55996 -409.55996 -0.39845897 -0.0098546314 0.052603073 -1.2381253 -409.55996 0 30700 -409.55996 -409.55996 -0.014704246 -0.082014377 0.05415539 -0.016253752 -409.55996 0 30800 -409.55996 -409.55996 -0.00017970661 -0.00052888829 -0.000127499 0.00011726746 -409.55996 0 30900 -409.55996 -409.55996 -9.228174e-06 -1.1333213e-05 -1.4072873e-05 -2.2784357e-06 -409.55996 0 31000 -409.55996 -409.55996 -6.4284476e-08 4.6770989e-07 -9.0597618e-07 2.4541287e-07 -409.55996 0 31100 -409.55996 -409.55996 3.3889657e-09 6.4927518e-09 1.2051711e-09 2.4689742e-09 -409.55996 0 31120 -409.55996 -409.55996 7.2433706e-09 4.0353967e-09 4.3188775e-09 1.3375838e-08 -409.55996 0 Loop time of 1.05391 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 = -409.559874385 -409.559960536 -409.559960536 Force two-norm initial, final = 0.145863 1.29851e-11 Force max component initial, final = 0.108349 1.1474e-11 Final line search alpha, max atom move = 1 1.1474e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91625 | 0.91625 | 0.91625 | 0.0 | 86.94 Neigh | 0.017186 | 0.017186 | 0.017186 | 0.0 | 1.63 Comm | 0.02872 | 0.02872 | 0.02872 | 0.0 | 2.73 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.09 Other | | 0.09065 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23181 ave 23181 max 23181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23181 Ave neighs/atom = 199.836 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31120 -409.58402 -409.58402 -31.30398 180.75787 -6.1573168 -268.5125 -409.58402 0 31200 -409.58439 -409.58439 5.6816909 4.2061898 7.6058407 5.2330422 -409.58439 0 31300 -409.58439 -409.58439 -0.73245794 -1.5877416 -1.4346597 0.82502752 -409.58439 0 31400 -409.58439 -409.58439 -0.68967397 -0.93382741 -1.026854 -0.10834044 -409.58439 0 31500 -409.58439 -409.58439 -0.012892168 0.32492771 -0.12872793 -0.23487629 -409.58439 0 31545 -409.58439 -409.58439 -0.01633721 -0.053106707 0.024144484 -0.020049408 -409.58439 0 Loop time of 0.529519 on 1 procs for 425 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.584024658 -409.5843915 -409.5843915 Force two-norm initial, final = 0.288757 6.08408e-05 Force max component initial, final = 0.230321 4.55458e-05 Final line search alpha, max atom move = 1 4.55458e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44912 | 0.44912 | 0.44912 | 0.0 | 84.82 Neigh | 0.020696 | 0.020696 | 0.020696 | 0.0 | 3.91 Comm | 0.015245 | 0.015245 | 0.015245 | 0.0 | 2.88 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.03 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.09 Other | | 0.04385 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23189 ave 23189 max 23189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23189 Ave neighs/atom = 199.905 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 : 31545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31545 -409.62102 -409.62102 -44.49519 258.52004 10.220973 -402.22659 -409.62102 0 31600 -409.62182 -409.62182 12.341302 16.338245 18.612999 2.0726622 -409.62182 0 31700 -409.62185 -409.62185 7.3972053 10.516522 10.401727 1.2733665 -409.62185 0 31800 -409.62186 -409.62186 -2.292915 -0.66580605 -0.10252915 -6.1104098 -409.62186 0 31900 -409.62186 -409.62186 0.32424826 0.41026037 -0.09645652 0.65894094 -409.62186 0 32000 -409.62186 -409.62186 0.14581742 0.42880251 0.0081153247 0.00053441618 -409.62186 0 32100 -409.62186 -409.62186 0.014023453 0.021880564 -0.0030910913 0.023280886 -409.62186 0 32200 -409.62186 -409.62186 0.016404113 0.0047806902 0.054149969 -0.0097183203 -409.62186 0 32264 -409.62186 -409.62186 0.034931996 0.065317299 0.014884012 0.024594676 -409.62186 0 Loop time of 1.04183 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 = -409.621022438 -409.621858292 -409.621858292 Force two-norm initial, final = 0.427082 6.20515e-05 Force max component initial, final = 0.345001 5.60114e-05 Final line search alpha, max atom move = 1 5.60114e-05 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78679 | 0.78679 | 0.78679 | 0.0 | 75.52 Neigh | 0.14143 | 0.14143 | 0.14143 | 0.0 | 13.58 Comm | 0.034152 | 0.034152 | 0.034152 | 0.0 | 3.28 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.08 Other | | 0.07848 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23197 ave 23197 max 23197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23197 Ave neighs/atom = 199.974 Neighbor list builds = 247 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32264 -409.67068 -409.67068 -53.556382 335.56683 28.052917 -524.28889 -409.67068 0 32300 -409.67209 -409.67209 -77.411818 -70.520326 -68.955428 -92.759699 -409.67209 0 32400 -409.67215 -409.67215 -6.4964759 -5.1841229 -5.9961214 -8.3091834 -409.67215 0 32500 -409.67215 -409.67215 -1.6786217 -1.0251791 -1.5525067 -2.4581794 -409.67215 0 32600 -409.67215 -409.67215 0.026503748 0.046924336 0.054565925 -0.021979016 -409.67215 0 32692 -409.67215 -409.67215 0.051554162 0.044443946 0.049580961 0.06063758 -409.67215 0 Loop time of 0.542293 on 1 procs for 428 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.6706832 -409.672151396 -409.672151396 Force two-norm initial, final = 0.556854 7.76849e-05 Force max component initial, final = 0.449665 5.20139e-05 Final line search alpha, max atom move = 1 5.20139e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44689 | 0.44689 | 0.44689 | 0.0 | 82.41 Neigh | 0.035172 | 0.035172 | 0.035172 | 0.0 | 6.49 Comm | 0.016149 | 0.016149 | 0.016149 | 0.0 | 2.98 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.01 Modify | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.08 Other | | 0.04355 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23037 ave 23037 max 23037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23037 Ave neighs/atom = 198.595 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 : 32692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32692 -409.73266 -409.73266 -57.252856 411.25082 48.121505 -631.1309 -409.73266 0 32700 -409.73439 -409.73439 1.4481527 15.703335 28.914907 -40.273783 -409.73439 0 32800 -409.73488 -409.73488 -2.4458462 -10.160747 10.120085 -7.2968758 -409.73488 0 32900 -409.73488 -409.73488 -1.0599489 -1.342199 -1.8691775 0.031529906 -409.73488 0 33000 -409.73488 -409.73488 -0.89779327 -1.1737233 -1.4477675 -0.071889037 -409.73488 0 33100 -409.73488 -409.73488 0.66864505 0.86582174 0.49769178 0.64242164 -409.73488 0 33200 -409.73488 -409.73488 -0.0019311095 -0.0025766636 -0.0010621619 -0.0021545031 -409.73488 0 33300 -409.73488 -409.73488 -0.00025305854 -0.00026065129 -0.00032565556 -0.00017286878 -409.73488 0 33400 -409.73488 -409.73488 2.2773561e-07 1.2187171e-05 -1.0760848e-05 -7.4311661e-07 -409.73488 0 33434 -409.73488 -409.73488 -2.6808028e-08 5.8201193e-08 -2.8013486e-08 -1.1061179e-07 -409.73488 0 Loop time of 0.941302 on 1 procs for 742 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.732658631 -409.734882043 -409.734882043 Force two-norm initial, final = 0.67494 9.32981e-10 Force max component initial, final = 0.54125 2.76863e-10 Final line search alpha, max atom move = 1 2.76863e-10 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80946 | 0.80946 | 0.80946 | 0.0 | 85.99 Neigh | 0.023338 | 0.023338 | 0.023338 | 0.0 | 2.48 Comm | 0.026541 | 0.026541 | 0.026541 | 0.0 | 2.82 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 0.09 Other | | 0.08096 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23033 ave 23033 max 23033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23033 Ave neighs/atom = 198.56 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 : 33434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33434 -409.80632 -409.80632 -67.503693 466.30888 69.458086 -738.27804 -409.80632 0 33500 -409.80932 -409.80932 24.376491 31.724816 28.346411 13.058246 -409.80932 0 33600 -409.80939 -409.80939 9.4502759 12.019335 13.175603 3.1558891 -409.80939 0 33700 -409.80939 -409.80939 -0.93640197 0.071666353 0.66948926 -3.5503615 -409.80939 0 33800 -409.80939 -409.80939 3.3147266 2.4126946 4.298387 3.2330983 -409.80939 0 33900 -409.80939 -409.80939 0.060136615 0.31619022 -0.15572005 0.019939683 -409.80939 0 34000 -409.80939 -409.80939 0.0010415436 0.0045879494 0.0039381614 -0.0054014801 -409.80939 0 34100 -409.80939 -409.80939 1.2758738e-05 1.4926428e-05 0.00012477359 -0.0001014238 -409.80939 0 34200 -409.80939 -409.80939 -3.9799155e-07 -3.9425665e-07 -5.2121646e-07 -2.7850152e-07 -409.80939 0 34300 -409.80939 -409.80939 -8.4628488e-08 -1.0348506e-07 -5.5082683e-08 -9.5317722e-08 -409.80939 0 34391 -409.80939 -409.80939 2.8032602e-10 6.7478955e-09 2.2870471e-09 -8.1939645e-09 -409.80939 0 Loop time of 1.33414 on 1 procs for 957 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.806322108 -409.80938995 -409.80938995 Force two-norm initial, final = 0.783526 1.08431e-11 Force max component initial, final = 0.633069 7.02785e-12 Final line search alpha, max atom move = 1 7.02785e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0444 | 1.0444 | 1.0444 | 0.0 | 78.28 Neigh | 0.14169 | 0.14169 | 0.14169 | 0.0 | 10.62 Comm | 0.042235 | 0.042235 | 0.042235 | 0.0 | 3.17 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.02 Modify | 0.0010827 | 0.0010827 | 0.0010827 | 0.0 | 0.08 Other | | 0.1045 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22821 ave 22821 max 22821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22821 Ave neighs/atom = 196.733 Neighbor list builds = 266 Dangerous builds = 223 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34391 -409.88972 -409.88972 -126.91267 434.1832 87.742389 -902.66361 -409.88972 0 34400 -409.8931 -409.8931 -34.458414 -370.99687 -176.15808 443.77971 -409.8931 0 34500 -409.89397 -409.89397 13.208801 7.6715162 2.1921379 29.76275 -409.89397 0 34600 -409.89401 -409.89401 2.947052 -0.99593658 -3.3113975 13.14849 -409.89401 0 34700 -409.89401 -409.89401 3.7188251 2.2200511 1.5149791 7.4214449 -409.89401 0 34800 -409.89401 -409.89401 0.15661484 -0.83519191 1.5671086 -0.2620722 -409.89401 0 34900 -409.89401 -409.89401 0.34523849 0.4448687 0.56845993 0.022386834 -409.89401 0 35000 -409.89401 -409.89401 -0.02098869 -0.048391618 -0.059523023 0.044948571 -409.89401 0 35100 -409.89401 -409.89401 -0.00019217387 -0.0025432369 0.0022080935 -0.00024137814 -409.89401 0 35200 -409.89401 -409.89401 2.3832775e-06 8.0198464e-05 -2.7539448e-05 -4.5509183e-05 -409.89401 0 35255 -409.89401 -409.89401 -2.9433571e-06 -4.7481159e-06 -7.3331094e-07 -3.3486443e-06 -409.89401 0 Loop time of 1.21548 on 1 procs for 864 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.889716988 -409.89400951 -409.89400951 Force two-norm initial, final = 0.89907 5.07331e-09 Force max component initial, final = 0.77394 4.06903e-09 Final line search alpha, max atom move = 1 4.06903e-09 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94672 | 0.94672 | 0.94672 | 0.0 | 77.89 Neigh | 0.13321 | 0.13321 | 0.13321 | 0.0 | 10.96 Comm | 0.03865 | 0.03865 | 0.03865 | 0.0 | 3.18 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.08 Other | | 0.09575 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22774 ave 22774 max 22774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22774 Ave neighs/atom = 196.328 Neighbor list builds = 240 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35255 -409.98071 -409.98071 -184.31701 383.64757 110.61801 -1047.2166 -409.98071 0 35300 -409.9859 -409.9859 -57.756113 -45.25837 -25.960313 -102.04966 -409.9859 0 35400 -409.98606 -409.98606 -14.331599 -20.032625 -18.44697 -4.5152004 -409.98606 0 35500 -409.98607 -409.98607 -4.3382864 -6.7125724 -6.7855098 0.48322308 -409.98607 0 35600 -409.98607 -409.98607 -1.71349 -2.6897554 -2.8524563 0.40174172 -409.98607 0 35700 -409.98608 -409.98608 -0.40741592 -0.37613078 -0.40954731 -0.43656967 -409.98608 0 35800 -409.98608 -409.98608 -0.063103755 0.025298762 0.025002046 -0.23961207 -409.98608 0 35900 -409.98608 -409.98608 -0.0074205567 -0.040238465 -0.033516749 0.051493544 -409.98608 0 36000 -409.98608 -409.98608 -0.0034024336 0.012567566 -0.015024478 -0.0077503893 -409.98608 0 36093 -409.98608 -409.98608 -3.2630744e-06 -1.699876e-05 2.23918e-06 4.9703571e-06 -409.98608 0 Loop time of 1.16467 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 = -409.98070978 -409.986075784 -409.986075784 Force two-norm initial, final = 1.00114 8.75588e-08 Force max component initial, final = 0.897721 2.21161e-08 Final line search alpha, max atom move = 1 2.21161e-08 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89292 | 0.89292 | 0.89292 | 0.0 | 76.67 Neigh | 0.14374 | 0.14374 | 0.14374 | 0.0 | 12.34 Comm | 0.037693 | 0.037693 | 0.037693 | 0.0 | 3.24 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.07 Other | | 0.08929 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22797 ave 22797 max 22797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22797 Ave neighs/atom = 196.526 Neighbor list builds = 256 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36093 -410.07717 -410.07717 -286.03315 238.98603 130.44382 -1227.5293 -410.07717 0 36100 -410.08208 -410.08208 -86.2105 -96.244172 -139.17714 -23.210192 -410.08208 0 36200 -410.08399 -410.08399 -2.4932085 14.882751 -13.946191 -8.4161857 -410.08399 0 36300 -410.08401 -410.08401 -2.7517446 -2.2170954 -3.6437574 -2.394381 -410.08401 0 36400 -410.08401 -410.08401 1.4920499 1.5023847 2.377323 0.59644185 -410.08401 0 36500 -410.08401 -410.08401 0.13289696 0.20856587 0.075325027 0.11479999 -410.08401 0 36600 -410.08401 -410.08401 -0.034221599 -0.039883682 -0.025142397 -0.037638718 -410.08401 0 36700 -410.08401 -410.08401 -0.0021892392 -0.0018299053 -0.0026237538 -0.0021140584 -410.08401 0 36800 -410.08401 -410.08401 -1.0020177e-06 1.3923251e-06 3.6825053e-07 -4.7666286e-06 -410.08401 0 36900 -410.08401 -410.08401 5.2619977e-09 -4.8621425e-08 -1.166662e-08 7.6074039e-08 -410.08401 0 37000 -410.08401 -410.08401 6.6212651e-10 4.3304106e-10 7.8087053e-11 1.4752514e-09 -410.08401 0 37010 -410.08401 -410.08401 -1.5985033e-09 -4.4844685e-09 2.4778426e-09 -2.7888839e-09 -410.08401 0 Loop time of 1.17588 on 1 procs for 917 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.07716982 -410.084014959 -410.084014959 Force two-norm initial, final = 1.12016 5.11251e-12 Force max component initial, final = 1.05206 3.84135e-12 Final line search alpha, max atom move = 1 3.84135e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99375 | 0.99375 | 0.99375 | 0.0 | 84.51 Neigh | 0.046495 | 0.046495 | 0.046495 | 0.0 | 3.95 Comm | 0.033864 | 0.033864 | 0.033864 | 0.0 | 2.88 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.02 Modify | 0.0010228 | 0.0010228 | 0.0010228 | 0.0 | 0.09 Other | | 0.1005 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22797 ave 22797 max 22797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22797 Ave neighs/atom = 196.526 Neighbor list builds = 83 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37010 -410.17882 -410.17882 -439.12988 -89.73716 125.5224 -1353.1749 -410.17882 0 37100 -410.18694 -410.18694 -7.4247309 -19.232457 1.4069855 -4.4487216 -410.18694 0 37200 -410.18694 -410.18694 0.26839999 0.65938311 -0.4444285 0.59024535 -410.18694 0 37300 -410.18694 -410.18694 0.098888279 0.16923765 -0.34292423 0.47035141 -410.18694 0 37400 -410.18694 -410.18694 -1.2082726 -1.2944789 -1.3007729 -1.029566 -410.18694 0 37500 -410.18694 -410.18694 0.018921156 -0.040953234 0.0041786031 0.093538098 -410.18694 0 37596 -410.18694 -410.18694 -3.8953975e-05 0.00035993419 -0.0005145442 3.7748082e-05 -410.18694 0 Loop time of 0.764295 on 1 procs for 586 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.178824931 -410.186944626 -410.186944626 Force two-norm initial, final = 1.21195 5.49096e-07 Force max component initial, final = 1.1594 4.4063e-07 Final line search alpha, max atom move = 1 4.4063e-07 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64105 | 0.64105 | 0.64105 | 0.0 | 83.87 Neigh | 0.035491 | 0.035491 | 0.035491 | 0.0 | 4.64 Comm | 0.022355 | 0.022355 | 0.022355 | 0.0 | 2.92 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.09 Other | | 0.06464 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22805 ave 22805 max 22805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22805 Ave neighs/atom = 196.595 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37596 -410.28362 -410.28362 -471.49607 -276.19483 158.75954 -1297.0529 -410.28362 0 37600 -410.28642 -410.28642 -1253.7441 -568.7899 -2545.733 -646.70932 -410.28642 0 37700 -410.29141 -410.29141 -32.091379 -50.487897 -12.537523 -33.248716 -410.29141 0 37800 -410.29143 -410.29143 1.542752 -3.9628584 12.138793 -3.5476789 -410.29143 0 37900 -410.29143 -410.29143 0.37678235 -0.99393154 1.3524716 0.77180702 -410.29143 0 38000 -410.29143 -410.29143 0.041495139 0.024125211 0.12519464 -0.024834433 -410.29143 0 38100 -410.29143 -410.29143 0.0044122616 -0.00038284635 0.006423257 0.0071963741 -410.29143 0 38200 -410.29143 -410.29143 -0.00026880619 -0.00033962044 -0.00031650987 -0.00015028826 -410.29143 0 38300 -410.29143 -410.29143 -1.8041469e-06 9.7996007e-05 -4.0638245e-05 -6.2770202e-05 -410.29143 0 38400 -410.29143 -410.29143 5.5352874e-08 2.1329829e-07 -7.6182862e-08 2.894319e-08 -410.29143 0 38406 -410.29143 -410.29143 3.6493468e-08 4.1820418e-08 3.5917474e-08 3.1742512e-08 -410.29143 0 Loop time of 1.01733 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 = -410.283623414 -410.291426331 -410.291426331 Force two-norm initial, final = 1.18945 5.94167e-11 Force max component initial, final = 1.11084 3.58025e-11 Final line search alpha, max atom move = 1 3.58025e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86951 | 0.86951 | 0.86951 | 0.0 | 85.47 Neigh | 0.031346 | 0.031346 | 0.031346 | 0.0 | 3.08 Comm | 0.028887 | 0.028887 | 0.028887 | 0.0 | 2.84 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.08 Other | | 0.08654 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22813 ave 22813 max 22813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22813 Ave neighs/atom = 196.664 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38406 -410.38343 -410.38343 -399.09405 -262.2606 218.04387 -1153.0654 -410.38343 0 38500 -410.38963 -410.38963 9.7683516 -4.9874741 -6.6617523 40.954281 -410.38963 0 38600 -410.3897 -410.3897 6.9212143 -0.62325415 3.9984701 17.388427 -410.3897 0 38700 -410.38971 -410.38971 -1.9150442 1.0106644 -3.9873309 -2.7684661 -410.38971 0 38800 -410.38971 -410.38971 -0.020648773 -0.083720773 -0.074043487 0.09581794 -410.38971 0 38900 -410.38971 -410.38971 0.30315611 0.35782752 0.17251721 0.3791236 -410.38971 0 39000 -410.38971 -410.38971 -0.080514226 -0.3766208 0.34193505 -0.20685693 -410.38971 0 39100 -410.38971 -410.38971 0.0070284381 0.0089186619 0.012236701 -7.0048755e-05 -410.38971 0 39200 -410.38971 -410.38971 -0.0017637423 -0.0032168437 -0.002295871 0.00022148785 -410.38971 0 39300 -410.38971 -410.38971 4.303484e-06 -0.00014392199 0.00025975483 -0.00010292239 -410.38971 0 39400 -410.38971 -410.38971 2.9556965e-06 4.9679042e-06 -1.0770347e-06 4.9762201e-06 -410.38971 0 39500 -410.38971 -410.38971 -8.8357255e-08 -2.4300416e-07 9.6031897e-08 -1.180995e-07 -410.38971 0 39600 -410.38971 -410.38971 3.0772543e-08 3.9524942e-08 2.521357e-08 2.7579118e-08 -410.38971 0 39627 -410.38971 -410.38971 2.5418592e-09 3.5143263e-09 1.3885651e-09 2.7226863e-09 -410.38971 0 Loop time of 1.65796 on 1 procs for 1221 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.383425121 -410.389707706 -410.389707706 Force two-norm initial, final = 1.07161 5.90179e-12 Force max component initial, final = 0.98712 3.0077e-12 Final line search alpha, max atom move = 1 3.0077e-12 Iterations, force evaluations = 1221 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.316 | 1.316 | 1.316 | 0.0 | 79.37 Neigh | 0.15578 | 0.15578 | 0.15578 | 0.0 | 9.40 Comm | 0.05178 | 0.05178 | 0.05178 | 0.0 | 3.12 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.02 Modify | 0.0013745 | 0.0013745 | 0.0013745 | 0.0 | 0.08 Other | | 0.1328 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22821 ave 22821 max 22821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22821 Ave neighs/atom = 196.733 Neighbor list builds = 277 Dangerous builds = 234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39627 -410.4689 -410.4689 -312.84214 -276.63291 283.16928 -945.0628 -410.4689 0 39700 -410.47315 -410.47315 22.053234 16.683512 27.340955 22.135234 -410.47315 0 39800 -410.47323 -410.47323 2.1971548 4.2765738 -1.5594453 3.874336 -410.47323 0 39900 -410.47323 -410.47323 1.6473518 0.30181541 3.4338155 1.2064245 -410.47323 0 40000 -410.47323 -410.47323 -0.10568091 -0.3095652 -0.082661936 0.075184395 -410.47323 0 40100 -410.47323 -410.47323 -0.028767879 -0.05058789 -0.021158681 -0.014557066 -410.47323 0 40200 -410.47323 -410.47323 -0.0024195944 -0.00095536863 -0.0012944932 -0.0050089213 -410.47323 0 40273 -410.47323 -410.47323 0.0021254333 0.0024198686 -0.0025147567 0.0064711879 -410.47323 0 Loop time of 0.831138 on 1 procs for 646 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.468899977 -410.473232626 -410.473232626 Force two-norm initial, final = 0.911681 6.43526e-06 Force max component initial, final = 0.808808 5.53935e-06 Final line search alpha, max atom move = 1 5.53935e-06 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68473 | 0.68473 | 0.68473 | 0.0 | 82.39 Neigh | 0.052447 | 0.052447 | 0.052447 | 0.0 | 6.31 Comm | 0.025455 | 0.025455 | 0.025455 | 0.0 | 3.06 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.08 Other | | 0.06767 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22813 ave 22813 max 22813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22813 Ave neighs/atom = 196.664 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 : 40273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40273 -410.53264 -410.53264 -212.57447 -304.23482 349.97015 -683.45874 -410.53264 0 40300 -410.53461 -410.53461 68.760458 75.294899 133.81135 -2.8248709 -410.53461 0 40400 -410.535 -410.535 16.927672 20.869571 31.684829 -1.7713858 -410.535 0 40500 -410.53504 -410.53504 14.370331 15.954369 26.49407 0.66255416 -410.53504 0 40600 -410.53506 -410.53506 7.701953 10.323937 21.820907 -9.0389851 -410.53506 0 40700 -410.53506 -410.53506 -2.9401077 -3.4052442 -5.7244407 0.30936182 -410.53506 0 40800 -410.53506 -410.53506 -0.92131464 -1.1982374 -2.2884754 0.72276895 -410.53506 0 40900 -410.53506 -410.53506 -0.7328769 -0.78205658 -1.1561623 -0.26041188 -410.53506 0 41000 -410.53506 -410.53506 -2.098258 -2.1954014 -3.1222513 -0.97712117 -410.53506 0 41100 -410.53506 -410.53506 -0.068040239 -0.079469793 -0.13167041 0.007019489 -410.53506 0 41200 -410.53506 -410.53506 0.056412868 0.075382916 0.14346513 -0.049609444 -410.53506 0 41300 -410.53506 -410.53506 -0.010270569 -0.012074884 -0.016084772 -0.0026520508 -410.53506 0 41400 -410.53506 -410.53506 -3.1781633e-05 -1.2543437e-05 6.3049797e-07 -8.343196e-05 -410.53506 0 41500 -410.53506 -410.53506 -2.6663225e-06 -1.8443475e-05 -1.1063304e-06 1.1550838e-05 -410.53506 0 41600 -410.53506 -410.53506 -2.212459e-06 -3.2443671e-06 -1.5427463e-06 -1.8502637e-06 -410.53506 0 41700 -410.53506 -410.53506 -3.2059928e-09 -1.9006978e-08 1.6377738e-08 -6.9887378e-09 -410.53506 0 41800 -410.53506 -410.53506 4.461714e-09 -6.5838256e-10 8.5969524e-09 5.4465722e-09 -410.53506 0 41860 -410.53506 -410.53506 -3.5270598e-10 -9.5122263e-10 4.0103528e-10 -5.0793058e-10 -410.53506 0 Loop time of 2.264 on 1 procs for 1587 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.532642104 -410.535064429 -410.535064429 Force two-norm initial, final = 0.730226 1.58444e-12 Force max component initial, final = 0.584796 8.13881e-13 Final line search alpha, max atom move = 1 8.13881e-13 Iterations, force evaluations = 1587 3174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7011 | 1.7011 | 1.7011 | 0.0 | 75.14 Neigh | 0.31388 | 0.31388 | 0.31388 | 0.0 | 13.86 Comm | 0.07527 | 0.07527 | 0.07527 | 0.0 | 3.32 Output | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.02 Modify | 0.0017414 | 0.0017414 | 0.0017414 | 0.0 | 0.08 Other | | 0.1716 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22637 ave 22637 max 22637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22637 Ave neighs/atom = 195.147 Neighbor list builds = 554 Dangerous builds = 508 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41860 -410.57037 -410.57037 -109.66305 -329.63343 410.61807 -409.97378 -410.57037 0 41900 -410.57125 -410.57125 71.940972 93.201162 68.727151 53.894602 -410.57125 0 42000 -410.5713 -410.5713 1.6693695 -0.73232355 0.3162173 5.4242149 -410.5713 0 42100 -410.57131 -410.57131 -0.65725663 0.67977057 -3.4157589 0.76421839 -410.57131 0 42200 -410.57131 -410.57131 -0.79603212 -0.62969574 -0.13055048 -1.6278501 -410.57131 0 42300 -410.57131 -410.57131 -0.3781668 -0.76706702 0.12798835 -0.49542173 -410.57131 0 42400 -410.57131 -410.57131 -0.006820052 0.0096083492 -0.0056171617 -0.024451343 -410.57131 0 42500 -410.57131 -410.57131 -0.00030897456 -0.00071265679 0.0017261856 -0.0019404524 -410.57131 0 42600 -410.57131 -410.57131 5.0446588e-07 -7.315522e-06 1.8708186e-06 6.9581011e-06 -410.57131 0 42700 -410.57131 -410.57131 -4.0355351e-08 -6.9343469e-08 -6.5234495e-08 1.3511911e-08 -410.57131 0 42800 -410.57131 -410.57131 -6.4679935e-09 -6.4715835e-09 -1.0796188e-08 -2.1362093e-09 -410.57131 0 42852 -410.57131 -410.57131 1.7971884e-10 -5.8303056e-10 -1.6869068e-10 1.2908778e-09 -410.57131 0 Loop time of 1.24023 on 1 procs for 992 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.570368271 -410.571307923 -410.571307923 Force two-norm initial, final = 0.58125 2.07571e-12 Force max component initial, final = 0.351285 1.10448e-12 Final line search alpha, max atom move = 1 1.10448e-12 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0606 | 1.0606 | 1.0606 | 0.0 | 85.52 Neigh | 0.037092 | 0.037092 | 0.037092 | 0.0 | 2.99 Comm | 0.035249 | 0.035249 | 0.035249 | 0.0 | 2.84 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.02 Modify | 0.001106 | 0.001106 | 0.001106 | 0.0 | 0.09 Other | | 0.1059 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22637 ave 22637 max 22637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22637 Ave neighs/atom = 195.147 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 : 42852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42852 -410.58205 -410.58205 -38.909891 -362.34465 371.77926 -126.16428 -410.58205 0 42900 -410.58225 -410.58225 14.982143 21.999398 -1.0655972 24.012629 -410.58225 0 43000 -410.58225 -410.58225 -1.9282369 -2.1655064 0.91120208 -4.5304065 -410.58225 0 43100 -410.58225 -410.58225 -0.29683875 -0.10071652 -0.30176668 -0.48803304 -410.58225 0 43200 -410.58225 -410.58225 -0.047273186 -0.091223539 -0.15512994 0.10453392 -410.58225 0 43300 -410.58225 -410.58225 0.058731896 0.096879831 0.044103664 0.035212193 -410.58225 0 43400 -410.58225 -410.58225 -5.6543319e-05 0.00034279663 5.3970061e-05 -0.00056639665 -410.58225 0 43500 -410.58225 -410.58225 -6.1719207e-05 -9.3816252e-05 -9.8429148e-05 7.0877804e-06 -410.58225 0 43600 -410.58225 -410.58225 -5.4509291e-09 3.9185142e-08 8.9505784e-08 -1.4504371e-07 -410.58225 0 43700 -410.58225 -410.58225 -6.8742192e-09 -3.7304655e-09 -6.1551232e-10 -1.627668e-08 -410.58225 0 43727 -410.58225 -410.58225 9.3402411e-09 3.5769925e-09 2.2021385e-08 2.4223452e-09 -410.58225 0 Loop time of 1.08919 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 = -410.582045267 -410.582251878 -410.582251878 Force two-norm initial, final = 0.458668 1.98874e-11 Force max component initial, final = 0.318027 1.88307e-11 Final line search alpha, max atom move = 1 1.88307e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95008 | 0.95008 | 0.95008 | 0.0 | 87.23 Neigh | 0.0129 | 0.0129 | 0.0129 | 0.0 | 1.18 Comm | 0.029849 | 0.029849 | 0.029849 | 0.0 | 2.74 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.02 Modify | 0.0009377 | 0.0009377 | 0.0009377 | 0.0 | 0.09 Other | | 0.0952 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22613 ave 22613 max 22613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22613 Ave neighs/atom = 194.94 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 : 43727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43727 -410.57863 -410.57863 12.786235 1.2200358 -5.1431712 42.281842 -410.57863 0 43800 -410.57863 -410.57863 0.69325282 -3.3425956 0.58147328 4.8408807 -410.57863 0 43900 -410.57864 -410.57864 -0.068686475 -0.021155926 -0.24525114 0.060347639 -410.57864 0 44000 -410.57864 -410.57864 -0.023719256 -0.0071286237 -0.067735926 0.0037067832 -410.57864 0 44100 -410.57864 -410.57864 -0.010996716 -0.048871133 0.01581989 6.1095316e-05 -410.57864 0 44200 -410.57864 -410.57864 -0.0012729807 -0.0025844454 0.0013113784 -0.0025458752 -410.57864 0 44300 -410.57864 -410.57864 -0.0011152154 -0.00053332745 -0.0014310587 -0.0013812599 -410.57864 0 44400 -410.57864 -410.57864 -0.00096609291 -0.0012714205 -0.00046778852 -0.0011590697 -410.57864 0 44500 -410.57864 -410.57864 2.6477593e-06 6.1919581e-06 -6.1812899e-07 2.3694486e-06 -410.57864 0 44582 -410.57864 -410.57864 -1.8388455e-07 -1.8117965e-07 -1.5191936e-07 -2.1855463e-07 -410.57864 0 Loop time of 1.0137 on 1 procs for 855 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.578626331 -410.578635104 -410.578635104 Force two-norm initial, final = 0.0381407 2.82667e-10 Force max component initial, final = 0.0361679 1.86949e-10 Final line search alpha, max atom move = 1 1.86949e-10 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8924 | 0.8924 | 0.8924 | 0.0 | 88.03 Neigh | 0.0021949 | 0.0021949 | 0.0021949 | 0.0 | 0.22 Comm | 0.027592 | 0.027592 | 0.027592 | 0.0 | 2.72 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.00092387 | 0.00092387 | 0.00092387 | 0.0 | 0.09 Other | | 0.09039 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22640 ave 22640 max 22640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22640 Ave neighs/atom = 195.172 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44582 -410.56717 -410.56717 21.017111 -450.03073 389.27829 123.80377 -410.56717 0 44600 -410.56737 -410.56737 3.2570739 2.554543 3.0417883 4.1748905 -410.56737 0 44700 -410.56739 -410.56739 0.17733955 0.31114642 0.11386468 0.10700756 -410.56739 0 44800 -410.56739 -410.56739 0.76226186 0.62613961 1.1531179 0.50752802 -410.56739 0 44900 -410.56739 -410.56739 -0.10407828 -0.010436898 -0.19791954 -0.1038784 -410.56739 0 45000 -410.56739 -410.56739 -0.0012531591 -0.0010252941 -0.00064863825 -0.0020855448 -410.56739 0 45100 -410.56739 -410.56739 -4.3850811e-05 -7.4235181e-05 -5.3621921e-05 -3.6953308e-06 -410.56739 0 45200 -410.56739 -410.56739 -5.5579275e-08 1.0542819e-07 -2.4899584e-07 -2.3170175e-08 -410.56739 0 45300 -410.56739 -410.56739 -1.1976981e-08 -1.0383666e-08 -8.9425102e-09 -1.6604768e-08 -410.56739 0 45400 -410.56739 -410.56739 -1.4466806e-09 -6.1740972e-10 -3.9201476e-09 1.9751566e-10 -410.56739 0 45492 -410.56739 -410.56739 -6.4264627e-10 5.6554376e-11 1.4094692e-09 -3.3939624e-09 -410.56739 0 Loop time of 1.06566 on 1 procs for 910 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.56716756 -410.567386849 -410.567386849 Force two-norm initial, final = 0.521117 3.54766e-12 Force max component initial, final = 0.38496 2.90307e-12 Final line search alpha, max atom move = 1 2.90307e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93211 | 0.93211 | 0.93211 | 0.0 | 87.47 Neigh | 0.010477 | 0.010477 | 0.010477 | 0.0 | 0.98 Comm | 0.029288 | 0.029288 | 0.029288 | 0.0 | 2.75 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.0009613 | 0.0009613 | 0.0009613 | 0.0 | 0.09 Other | | 0.09262 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22672 ave 22672 max 22672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22672 Ave neighs/atom = 195.448 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 : 45492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45492 -410.53927 -410.53927 77.444288 -462.85669 387.90815 307.2814 -410.53927 0 45500 -410.53971 -410.53971 -11.401251 -18.07745 -3.9238143 -12.202489 -410.53971 0 45600 -410.53984 -410.53984 -2.0097306 -2.444791 -0.98196807 -2.6024329 -410.53984 0 45700 -410.53984 -410.53984 -1.5127361 -2.9961137 -2.7052759 1.1631812 -410.53984 0 45800 -410.53984 -410.53984 -0.054905122 -0.05631282 -0.055537496 -0.052865051 -410.53984 0 45900 -410.53984 -410.53984 0.0044613914 0.0010342524 0.0106042 0.0017457224 -410.53984 0 46000 -410.53984 -410.53984 -7.0720441e-06 -0.0033621319 0.0013635737 0.0019773421 -410.53984 0 46100 -410.53984 -410.53984 0.00061082601 0.00066500832 0.00064371555 0.00052375416 -410.53984 0 46200 -410.53984 -410.53984 -2.2681956e-05 3.8661799e-05 -0.00013365472 2.6947048e-05 -410.53984 0 46246 -410.53984 -410.53984 -9.6082479e-05 -0.00011089071 -0.00011831604 -5.9040686e-05 -410.53984 0 Loop time of 0.947863 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 = -410.539267796 -410.539841767 -410.539841767 Force two-norm initial, final = 0.585132 1.48908e-07 Force max component initial, final = 0.395937 1.01185e-07 Final line search alpha, max atom move = 1 1.01185e-07 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8125 | 0.8125 | 0.8125 | 0.0 | 85.72 Neigh | 0.02588 | 0.02588 | 0.02588 | 0.0 | 2.73 Comm | 0.026707 | 0.026707 | 0.026707 | 0.0 | 2.82 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.09 Other | | 0.08175 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22892 ave 22892 max 22892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22892 Ave neighs/atom = 197.345 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 : 46246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46246 -410.50185 -410.50185 137.96853 -401.41155 376.91589 438.40126 -410.50185 0 46300 -410.50272 -410.50272 5.3542825 6.1436459 4.1794227 5.7397788 -410.50272 0 46400 -410.50276 -410.50276 -2.206613 -0.2602855 -3.7643697 -2.5951839 -410.50276 0 46500 -410.50276 -410.50276 -0.97828197 -0.66909061 -1.5273507 -0.73840464 -410.50276 0 46600 -410.50276 -410.50276 -1.8492283 -1.81866 -0.6970221 -3.0320029 -410.50276 0 46700 -410.50276 -410.50276 0.030681519 0.25637053 0.043922232 -0.2082482 -410.50276 0 46800 -410.50276 -410.50276 -0.03629131 0.034916677 -0.10653747 -0.037253137 -410.50276 0 46900 -410.50276 -410.50276 -0.0090189386 0.0049330252 -0.016125919 -0.015863922 -410.50276 0 47000 -410.50276 -410.50276 -0.00060523159 0.0033890223 -0.0096664301 0.0044617131 -410.50276 0 47070 -410.50276 -410.50276 1.9951947e-05 0.00013930084 -4.1189462e-05 -3.825554e-05 -410.50276 0 Loop time of 1.01108 on 1 procs for 824 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.501853583 -410.50276031 -410.50276031 Force two-norm initial, final = 0.61175 2.71128e-07 Force max component initial, final = 0.375038 1.19222e-07 Final line search alpha, max atom move = 1 1.19222e-07 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87487 | 0.87487 | 0.87487 | 0.0 | 86.53 Neigh | 0.019501 | 0.019501 | 0.019501 | 0.0 | 1.93 Comm | 0.028359 | 0.028359 | 0.028359 | 0.0 | 2.80 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.09 Other | | 0.08729 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22908 ave 22908 max 22908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22908 Ave neighs/atom = 197.483 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 : 47070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47070 -410.46151 -410.46151 169.5733 -316.46269 351.89608 473.28651 -410.46151 0 47100 -410.46243 -410.46243 33.831756 97.381816 -16.029973 20.143426 -410.46243 0 47200 -410.46248 -410.46248 -0.52576971 0.058923109 -0.41242095 -1.2238113 -410.46248 0 47300 -410.46248 -410.46248 -0.19615724 0.00028056061 -0.42944467 -0.15930761 -410.46248 0 47400 -410.46248 -410.46248 -0.026201423 -0.049886789 -0.009487746 -0.019229735 -410.46248 0 47500 -410.46248 -410.46248 -0.022873859 -0.024124752 0.056996735 -0.10149356 -410.46248 0 47600 -410.46248 -410.46248 0.003420828 0.0061286608 0.0026039229 0.0015299004 -410.46248 0 47700 -410.46248 -410.46248 0.00054534524 0.00072159189 0.00034420966 0.00057023418 -410.46248 0 47800 -410.46248 -410.46248 3.6461856e-08 1.6747456e-07 -3.3477838e-08 -2.4611153e-08 -410.46248 0 47836 -410.46248 -410.46248 -3.8852469e-08 -9.6753482e-08 -1.9105461e-08 -6.984633e-10 -410.46248 0 Loop time of 0.974742 on 1 procs for 766 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.461512826 -410.462482502 -410.462482502 Force two-norm initial, final = 0.584371 1.1137e-10 Force max component initial, final = 0.40492 8.28104e-11 Final line search alpha, max atom move = 1 8.28104e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83898 | 0.83898 | 0.83898 | 0.0 | 86.07 Neigh | 0.020766 | 0.020766 | 0.020766 | 0.0 | 2.13 Comm | 0.027623 | 0.027623 | 0.027623 | 0.0 | 2.83 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.09 Other | | 0.08628 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22908 ave 22908 max 22908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22908 Ave neighs/atom = 197.483 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 : 47836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47836 -410.42334 -410.42334 186.10437 -214.85198 317.83139 455.33369 -410.42334 0 47900 -410.42419 -410.42419 1.5382371 0.11645111 14.561424 -10.063164 -410.42419 0 48000 -410.4242 -410.4242 0.15260306 0.91419595 -0.62491393 0.16852717 -410.4242 0 48100 -410.4242 -410.4242 -0.069243749 0.032684359 -0.12465218 -0.11576342 -410.4242 0 48196 -410.4242 -410.4242 0.13542478 0.14697428 0.24652441 0.012775637 -410.4242 0 Loop time of 0.47707 on 1 procs for 360 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.423343739 -410.424199681 -410.424199681 Force two-norm initial, final = 0.521163 0.000248389 Force max component initial, final = 0.389603 0.000210931 Final line search alpha, max atom move = 1 0.000210931 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40321 | 0.40321 | 0.40321 | 0.0 | 84.52 Neigh | 0.018733 | 0.018733 | 0.018733 | 0.0 | 3.93 Comm | 0.013665 | 0.013665 | 0.013665 | 0.0 | 2.86 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.09 Other | | 0.04097 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22904 ave 22904 max 22904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22904 Ave neighs/atom = 197.448 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 : 48196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48196 -410.39125 -410.39125 197.22374 -100.40004 279.36159 412.70965 -410.39125 0 48200 -410.39157 -410.39157 -553.40998 -337.39138 -739.65883 -583.17975 -410.39157 0 48300 -410.39189 -410.39189 -2.6017312 -0.45585948 -4.0120573 -3.3372769 -410.39189 0 48400 -410.39189 -410.39189 -0.24551083 -1.3281396 -1.1696364 1.7612436 -410.39189 0 48500 -410.39189 -410.39189 -0.12181958 0.012626273 -0.30005197 -0.078033059 -410.39189 0 48553 -410.39189 -410.39189 -0.0013392183 -0.0017784981 -0.0014375348 -0.00080162199 -410.39189 0 Loop time of 0.447168 on 1 procs for 357 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 = -410.391252229 -410.391886939 -410.391886939 Force two-norm initial, final = 0.4448 2.90943e-06 Force max component initial, final = 0.353176 1.52235e-06 Final line search alpha, max atom move = 1 1.52235e-06 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37503 | 0.37503 | 0.37503 | 0.0 | 83.87 Neigh | 0.021707 | 0.021707 | 0.021707 | 0.0 | 4.85 Comm | 0.013093 | 0.013093 | 0.013093 | 0.0 | 2.93 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.10 Other | | 0.03683 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22872 ave 22872 max 22872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22872 Ave neighs/atom = 197.172 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 : 48553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48553 -410.36803 -410.36803 191.75875 6.0083425 227.2493 342.0186 -410.36803 0 48600 -410.36839 -410.36839 -22.953913 -16.918506 1.464022 -53.407254 -410.36839 0 48700 -410.36841 -410.36841 -0.65189668 -1.562603 0.38297015 -0.77605715 -410.36841 0 48800 -410.36841 -410.36841 -0.35936186 -0.3210569 -0.71678763 -0.040241047 -410.36841 0 48900 -410.36841 -410.36841 -0.10618848 -0.14185394 -0.0087565578 -0.16795494 -410.36841 0 49000 -410.36841 -410.36841 0.033596412 0.055852165 0.012486503 0.032450568 -410.36841 0 49100 -410.36841 -410.36841 0.0099908467 0.0029386571 0.014226243 0.01280764 -410.36841 0 49111 -410.36841 -410.36841 -0.0060327022 -0.0077879498 -0.0056653335 -0.0046448235 -410.36841 0 Loop time of 0.710904 on 1 procs for 558 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.368028882 -410.368405529 -410.368405529 Force two-norm initial, final = 0.35794 1.60588e-05 Force max component initial, final = 0.292723 6.66669e-06 Final line search alpha, max atom move = 1 6.66669e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60127 | 0.60127 | 0.60127 | 0.0 | 84.58 Neigh | 0.028472 | 0.028472 | 0.028472 | 0.0 | 4.01 Comm | 0.020401 | 0.020401 | 0.020401 | 0.0 | 2.87 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.09 Other | | 0.06003 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22864 ave 22864 max 22864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22864 Ave neighs/atom = 197.103 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 : 49111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49111 -410.35606 -410.35606 159.2976 80.648945 146.61473 250.62912 -410.35606 0 49200 -410.35622 -410.35622 1.0228684 -0.33507937 -1.0966409 4.5003253 -410.35622 0 49300 -410.35622 -410.35622 -0.51092865 -0.53425844 -0.7967155 -0.201812 -410.35622 0 49400 -410.35622 -410.35622 0.020044453 0.029308029 0.014261578 0.016563753 -410.35622 0 49500 -410.35622 -410.35622 3.4476652e-05 0.00037921575 -0.00022935355 -4.6432243e-05 -410.35622 0 49600 -410.35622 -410.35622 2.4964105e-05 4.9920759e-05 2.0350501e-05 4.6210538e-06 -410.35622 0 49700 -410.35622 -410.35622 1.4962473e-07 3.0673682e-07 8.5597043e-09 1.3357767e-07 -410.35622 0 49800 -410.35622 -410.35622 4.1255509e-09 3.0524168e-10 -5.5376729e-09 1.7609084e-08 -410.35622 0 49900 -410.35622 -410.35622 3.2033349e-09 1.1637984e-09 1.7862896e-09 6.6599166e-09 -410.35622 0 49964 -410.35622 -410.35622 7.3106304e-10 2.3599806e-09 1.2998227e-09 -1.4666142e-09 -410.35622 0 Loop time of 1.06166 on 1 procs for 853 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.356064472 -410.356219812 -410.356219812 Force two-norm initial, final = 0.26069 2.97515e-12 Force max component initial, final = 0.214535 2.02032e-12 Final line search alpha, max atom move = 1 2.02032e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92508 | 0.92508 | 0.92508 | 0.0 | 87.14 Neigh | 0.013395 | 0.013395 | 0.013395 | 0.0 | 1.26 Comm | 0.029288 | 0.029288 | 0.029288 | 0.0 | 2.76 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.09 Other | | 0.09278 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22868 ave 22868 max 22868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22868 Ave neighs/atom = 197.138 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 : 49964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49964 -410.35687 -410.35687 121.87736 153.05282 58.46129 154.11798 -410.35687 0 50000 -410.35691 -410.35691 3.71093 -3.0572378 7.1695834 7.0204444 -410.35691 0 50100 -410.35691 -410.35691 1.8082069 2.3434198 1.9022695 1.1789312 -410.35691 0 50200 -410.35691 -410.35691 0.9569482 0.63467606 1.4679727 0.76819582 -410.35691 0 50300 -410.35691 -410.35691 -0.31746598 -0.53342268 0.068500005 -0.48747528 -410.35691 0 50400 -410.35691 -410.35691 0.0066560501 0.070297402 0.0013734289 -0.051702681 -410.35691 0 50500 -410.35691 -410.35691 0.0014067017 0.0021560141 -0.001796816 0.003860907 -410.35691 0 50600 -410.35691 -410.35691 4.5864683e-05 -0.0015075313 -0.0012866147 0.00293174 -410.35691 0 50700 -410.35691 -410.35691 -1.3751655e-05 -1.7916637e-05 -1.7317178e-05 -6.0211491e-06 -410.35691 0 50701 -410.35691 -410.35691 2.1003214e-06 -4.7815453e-07 -1.9197996e-07 6.9710987e-06 -410.35691 0 Loop time of 0.905122 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 = -410.356867778 -410.356914161 -410.356914161 Force two-norm initial, final = 0.19328 7.6367e-09 Force max component initial, final = 0.131939 5.96814e-09 Final line search alpha, max atom move = 1 5.96814e-09 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79004 | 0.79004 | 0.79004 | 0.0 | 87.29 Neigh | 0.011484 | 0.011484 | 0.011484 | 0.0 | 1.27 Comm | 0.02464 | 0.02464 | 0.02464 | 0.0 | 2.72 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.09 Other | | 0.07801 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 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 : 50701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50701 -410.3695 -410.3695 74.356683 208.32062 -28.986115 43.735541 -410.3695 0 50800 -410.36957 -410.36957 -0.58207351 0.14939541 -4.0808974 2.1852815 -410.36957 0 50900 -410.36957 -410.36957 -0.5345213 -0.28376115 -0.34406584 -0.97573691 -410.36957 0 51000 -410.36957 -410.36957 -0.13684895 0.052964252 -0.26854495 -0.19496616 -410.36957 0 51100 -410.36957 -410.36957 0.162526 0.43026889 0.39140617 -0.33409707 -410.36957 0 51200 -410.36957 -410.36957 -0.007871134 0.014914179 -0.018853571 -0.01967401 -410.36957 0 51300 -410.36957 -410.36957 0.0018250384 0.014588636 -0.0041297004 -0.0049838205 -410.36957 0 51400 -410.36957 -410.36957 0.001982847 0.0060033062 0.005896619 -0.0059513841 -410.36957 0 51500 -410.36957 -410.36957 -2.2371219e-06 1.1181652e-05 -1.3987977e-05 -3.9050408e-06 -410.36957 0 51600 -410.36957 -410.36957 -2.3266179e-06 -1.3268938e-06 -3.7593119e-06 -1.8936481e-06 -410.36957 0 51700 -410.36957 -410.36957 -9.2083153e-09 1.0037281e-08 -6.8255273e-09 -3.08367e-08 -410.36957 0 51800 -410.36957 -410.36957 -1.1282663e-09 3.6454009e-09 -1.9657362e-09 -5.0644637e-09 -410.36957 0 51831 -410.36957 -410.36957 -8.9691503e-09 -6.5191695e-09 -9.6435325e-09 -1.0744749e-08 -410.36957 0 Loop time of 1.40919 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 = -410.369501345 -410.369567235 -410.369567235 Force two-norm initial, final = 0.187318 1.43616e-11 Force max component initial, final = 0.178357 9.19976e-12 Final line search alpha, max atom move = 1 9.19976e-12 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2405 | 1.2405 | 1.2405 | 0.0 | 88.03 Neigh | 0.0049028 | 0.0049028 | 0.0049028 | 0.0 | 0.35 Comm | 0.038294 | 0.038294 | 0.038294 | 0.0 | 2.72 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.02 Modify | 0.0012555 | 0.0012555 | 0.0012555 | 0.0 | 0.09 Other | | 0.1239 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22892 ave 22892 max 22892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22892 Ave neighs/atom = 197.345 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51831 -410.39097 -410.39097 -22.568919 208.78515 -134.90757 -141.58434 -410.39097 0 51900 -410.39123 -410.39123 0.63101523 3.9663165 3.9607919 -6.0340626 -410.39123 0 52000 -410.39123 -410.39123 -5.4308432 -14.600357 -12.999027 11.306855 -410.39123 0 52100 -410.39123 -410.39123 0.013076423 0.17234046 -0.33576419 0.202653 -410.39123 0 52200 -410.39123 -410.39123 0.048744849 0.26839534 -0.021105642 -0.10105515 -410.39123 0 52300 -410.39123 -410.39123 -0.053406608 -0.085463487 -0.046213634 -0.028542704 -410.39123 0 52400 -410.39123 -410.39123 0.035204676 0.046347716 0.031845778 0.027420534 -410.39123 0 52500 -410.39123 -410.39123 0.009740635 0.018164335 0.029419713 -0.018362143 -410.39123 0 52600 -410.39123 -410.39123 0.0057885533 0.0062282632 0.0058056645 0.0053317322 -410.39123 0 52700 -410.39123 -410.39123 2.4330646e-06 3.0715743e-06 1.0910854e-06 3.136534e-06 -410.39123 0 52800 -410.39123 -410.39123 6.7181682e-09 1.2036402e-08 4.9635994e-09 3.1545029e-09 -410.39123 0 52900 -410.39123 -410.39123 -1.965264e-09 -2.5681283e-09 1.2657356e-10 -3.4542373e-09 -410.39123 0 52928 -410.39123 -410.39123 2.339902e-09 1.5577952e-09 4.3296943e-09 1.1322166e-09 -410.39123 0 Loop time of 1.35767 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 = -410.390970635 -410.391234139 -410.391234139 Force two-norm initial, final = 0.253626 4.3935e-12 Force max component initial, final = 0.178764 3.70744e-12 Final line search alpha, max atom move = 1 3.70744e-12 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1824 | 1.1824 | 1.1824 | 0.0 | 87.09 Neigh | 0.019578 | 0.019578 | 0.019578 | 0.0 | 1.44 Comm | 0.037399 | 0.037399 | 0.037399 | 0.0 | 2.75 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.02 Modify | 0.0012195 | 0.0012195 | 0.0012195 | 0.0 | 0.09 Other | | 0.1169 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22908 ave 22908 max 22908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22908 Ave neighs/atom = 197.483 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 : 52928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52928 -410.41823 -410.41823 -83.093025 245.38974 -214.62209 -280.04672 -410.41823 0 53000 -410.41875 -410.41875 6.2635261 7.1338069 5.21759 6.4391814 -410.41875 0 53100 -410.41876 -410.41876 0.099092139 0.087617939 0.25613447 -0.046475991 -410.41876 0 53200 -410.41876 -410.41876 0.0741974 0.025079776 0.18768947 0.0098229585 -410.41876 0 53300 -410.41876 -410.41876 -0.064995354 -0.061511399 -0.050935228 -0.082539434 -410.41876 0 53400 -410.41876 -410.41876 -0.00065034737 -0.0010517564 -0.001844189 0.00094490327 -410.41876 0 53500 -410.41876 -410.41876 -0.0010502367 -0.0047363352 0.0014513385 0.00013428662 -410.41876 0 53600 -410.41876 -410.41876 -0.00042583807 -0.00052556491 -0.00023307247 -0.00051887684 -410.41876 0 53700 -410.41876 -410.41876 8.0452602e-06 1.1605387e-06 3.0078616e-06 1.996738e-05 -410.41876 0 53800 -410.41876 -410.41876 6.7796344e-08 3.0033685e-08 1.724531e-07 9.0224243e-10 -410.41876 0 53838 -410.41876 -410.41876 2.1880124e-08 3.1175968e-08 4.9191133e-09 2.954529e-08 -410.41876 0 Loop time of 1.1626 on 1 procs for 910 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.418234068 -410.418758239 -410.418758239 Force two-norm initial, final = 0.378316 3.70866e-11 Force max component initial, final = 0.239775 2.66855e-11 Final line search alpha, max atom move = 1 2.66855e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0056 | 1.0056 | 1.0056 | 0.0 | 86.50 Neigh | 0.024177 | 0.024177 | 0.024177 | 0.0 | 2.08 Comm | 0.032019 | 0.032019 | 0.032019 | 0.0 | 2.75 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00099564 | 0.00099564 | 0.00099564 | 0.0 | 0.09 Other | | 0.09961 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22920 ave 22920 max 22920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22920 Ave neighs/atom = 197.586 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 : 53838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53838 -410.4482 -410.4482 -109.06227 308.57422 -285.10634 -350.6547 -410.4482 0 53900 -410.44892 -410.44892 -3.9378864 -14.320612 5.7431398 -3.2361867 -410.44892 0 54000 -410.44894 -410.44894 -0.74710737 -0.6051026 -0.59424255 -1.041977 -410.44894 0 54100 -410.44894 -410.44894 -0.041604307 -0.06284183 -0.27167914 0.20970805 -410.44894 0 54104 -410.44894 -410.44894 -0.085704758 -0.080545931 -0.073422264 -0.10314608 -410.44894 0 Loop time of 0.361531 on 1 procs for 266 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.448204922 -410.448939206 -410.448939206 Force two-norm initial, final = 0.479015 0.000157313 Force max component initial, final = 0.30021 8.83147e-05 Final line search alpha, max atom move = 1 8.83147e-05 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28855 | 0.28855 | 0.28855 | 0.0 | 79.81 Neigh | 0.033412 | 0.033412 | 0.033412 | 0.0 | 9.24 Comm | 0.010942 | 0.010942 | 0.010942 | 0.0 | 3.03 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.09 Other | | 0.02824 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22904 ave 22904 max 22904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22904 Ave neighs/atom = 197.448 Neighbor list builds = 66 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54104 -410.47755 -410.47755 -137.85646 315.00736 -329.14003 -399.43672 -410.47755 0 54200 -410.47838 -410.47838 -0.73881984 -2.8501662 2.0386776 -1.404971 -410.47838 0 54300 -410.47838 -410.47838 0.64260963 -0.67108181 1.2616684 1.3372423 -410.47838 0 54400 -410.47838 -410.47838 0.037343291 0.056112324 -0.093256582 0.14917413 -410.47838 0 54500 -410.47838 -410.47838 0.041556835 0.0057402414 0.056456138 0.062474125 -410.47838 0 54600 -410.47838 -410.47838 8.8271496e-05 -0.00018526271 0.00018169295 0.00026838424 -410.47838 0 54700 -410.47838 -410.47838 7.5531468e-05 0.00011506724 -3.3639445e-05 0.00014516661 -410.47838 0 54769 -410.47838 -410.47838 -1.9974071e-06 -3.9076426e-06 -1.9045132e-06 -1.8006551e-07 -410.47838 0 Loop time of 0.834015 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 = -410.477553647 -410.478383299 -410.478383299 Force two-norm initial, final = 0.528442 1.01614e-08 Force max component initial, final = 0.341945 3.34385e-09 Final line search alpha, max atom move = 1 3.34385e-09 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70952 | 0.70952 | 0.70952 | 0.0 | 85.07 Neigh | 0.029771 | 0.029771 | 0.029771 | 0.0 | 3.57 Comm | 0.023612 | 0.023612 | 0.023612 | 0.0 | 2.83 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.09 Other | | 0.0702 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22920 ave 22920 max 22920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22920 Ave neighs/atom = 197.586 Neighbor list builds = 62 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 : 54769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54769 -410.50204 -410.50204 -113.25988 338.69125 -334.76822 -343.70268 -410.50204 0 54800 -410.50262 -410.50262 -6.6910099 -7.8417674 1.7555628 -13.986825 -410.50262 0 54900 -410.50266 -410.50266 0.65205274 -0.27006307 0.9165924 1.3096289 -410.50266 0 55000 -410.50266 -410.50266 0.97703684 2.5202545 -1.5418303 1.9526863 -410.50266 0 55100 -410.50266 -410.50266 -0.011690367 0.024257458 -0.017856329 -0.041472229 -410.50266 0 55200 -410.50266 -410.50266 -0.0035512401 -0.0039584816 -0.0024113734 -0.0042838653 -410.50266 0 55300 -410.50266 -410.50266 -4.2185808e-05 -2.3385034e-05 -8.182224e-05 -2.1350149e-05 -410.50266 0 55400 -410.50266 -410.50266 -2.7819132e-07 2.614325e-07 7.6319797e-07 -1.8592044e-06 -410.50266 0 55500 -410.50266 -410.50266 -1.3821885e-08 -4.5999275e-09 -1.0484492e-08 -2.6381235e-08 -410.50266 0 55510 -410.50266 -410.50266 -1.5337391e-08 -1.7653202e-08 -5.5860282e-09 -2.2772944e-08 -410.50266 0 Loop time of 0.923155 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 = -410.502041582 -410.502662876 -410.502662876 Force two-norm initial, final = 0.5096 2.5759e-11 Force max component initial, final = 0.294202 1.94946e-11 Final line search alpha, max atom move = 1 1.94946e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79565 | 0.79565 | 0.79565 | 0.0 | 86.19 Neigh | 0.021073 | 0.021073 | 0.021073 | 0.0 | 2.28 Comm | 0.025869 | 0.025869 | 0.025869 | 0.0 | 2.80 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.09 Other | | 0.07955 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22680 ave 22680 max 22680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22680 Ave neighs/atom = 195.517 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 : 55510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55510 -410.51566 -410.51566 -42.602895 384.31313 -335.23917 -176.88264 -410.51566 0 55600 -410.51592 -410.51592 -0.90310225 0.48046582 -3.7046768 0.51490422 -410.51592 0 55700 -410.51592 -410.51592 0.059227133 0.026537085 0.05616569 0.094978625 -410.51592 0 55800 -410.51592 -410.51592 0.0095000473 0.024338354 -0.012762736 0.016924524 -410.51592 0 55900 -410.51592 -410.51592 0.00025979496 0.00023057578 0.00024317625 0.00030563284 -410.51592 0 56000 -410.51592 -410.51592 2.3849055e-07 2.1916229e-07 2.2719486e-07 2.6911448e-07 -410.51592 0 56100 -410.51592 -410.51592 -5.3440576e-09 7.142056e-09 -7.1657035e-09 -1.6008525e-08 -410.51592 0 56125 -410.51592 -410.51592 -1.0837724e-08 -2.076568e-09 -1.3774348e-08 -1.6662255e-08 -410.51592 0 Loop time of 0.77863 on 1 procs for 615 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.515663592 -410.515922191 -410.515922191 Force two-norm initial, final = 0.464252 1.88406e-11 Force max component initial, final = 0.328934 1.42621e-11 Final line search alpha, max atom move = 1 1.42621e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67381 | 0.67381 | 0.67381 | 0.0 | 86.54 Neigh | 0.014266 | 0.014266 | 0.014266 | 0.0 | 1.83 Comm | 0.021791 | 0.021791 | 0.021791 | 0.0 | 2.80 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.09 Other | | 0.06796 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22661 ave 22661 max 22661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22661 Ave neighs/atom = 195.353 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 : 56125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56125 -410.51244 -410.51244 4.1123544 323.52132 -355.90498 44.720723 -410.51244 0 56200 -410.51257 -410.51257 1.0968261 4.6999435 0.47621171 -1.8856768 -410.51257 0 56300 -410.51257 -410.51257 -1.3046218 -1.9633767 -1.308029 -0.64245973 -410.51257 0 56400 -410.51257 -410.51257 -0.64011608 -0.82051037 -0.08354206 -1.0162958 -410.51257 0 56500 -410.51257 -410.51257 -0.95135838 1.1855805 -2.5229539 -1.5167017 -410.51257 0 56600 -410.51257 -410.51257 0.029215414 0.17046986 -0.11736099 0.034537374 -410.51257 0 56700 -410.51257 -410.51257 -0.0039973725 -0.058843199 0.035873634 0.010977448 -410.51257 0 56800 -410.51257 -410.51257 -0.029273292 -0.025021475 -0.029246299 -0.033552102 -410.51257 0 56900 -410.51257 -410.51257 -3.2180365e-05 -6.5512451e-05 -6.6205994e-05 3.517735e-05 -410.51257 0 56959 -410.51257 -410.51257 -1.0044946e-05 -6.7369613e-05 7.4122682e-05 -3.6887906e-05 -410.51257 0 Loop time of 1.05641 on 1 procs for 834 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.512442801 -410.51256775 -410.51256775 Force two-norm initial, final = 0.414029 9.15739e-08 Force max component initial, final = 0.304609 6.34591e-08 Final line search alpha, max atom move = 1 6.34591e-08 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92563 | 0.92563 | 0.92563 | 0.0 | 87.62 Neigh | 0.0084074 | 0.0084074 | 0.0084074 | 0.0 | 0.80 Comm | 0.028574 | 0.028574 | 0.028574 | 0.0 | 2.70 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.09 Other | | 0.0927 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22660 ave 22660 max 22660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22660 Ave neighs/atom = 195.345 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 : 56959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56959 -410.48834 -410.48834 116.35203 341.32697 -328.50658 336.2357 -410.48834 0 57000 -410.48894 -410.48894 -24.932114 -39.708614 8.9858764 -44.073605 -410.48894 0 57100 -410.48897 -410.48897 -0.39369895 0.73954501 0.97652462 -2.8971665 -410.48897 0 57200 -410.48897 -410.48897 -0.0670049 -0.0010713491 0.052813274 -0.25275662 -410.48897 0 57300 -410.48897 -410.48897 0.27713338 0.62604076 0.014687375 0.19067201 -410.48897 0 57400 -410.48897 -410.48897 0.84436216 0.84999361 0.95385726 0.72923561 -410.48897 0 57500 -410.48897 -410.48897 0.36108712 0.052914855 0.72395346 0.30639303 -410.48897 0 57600 -410.48897 -410.48897 -0.024558961 -0.032101339 -0.047719212 0.0061436681 -410.48897 0 57700 -410.48897 -410.48897 -0.0074589499 -0.010839702 -0.0081414951 -0.0033956528 -410.48897 0 57800 -410.48897 -410.48897 -4.8543045e-05 0.00013151684 0.0009246586 -0.0012018046 -410.48897 0 57828 -410.48897 -410.48897 0.00072881378 0.0015043679 0.0008268822 -0.00014480877 -410.48897 0 Loop time of 1.06066 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 = -410.488336431 -410.488970434 -410.488970434 Force two-norm initial, final = 0.504975 1.59655e-06 Force max component initial, final = 0.292132 1.28735e-06 Final line search alpha, max atom move = 1 1.28735e-06 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.922 | 0.922 | 0.922 | 0.0 | 86.93 Neigh | 0.018498 | 0.018498 | 0.018498 | 0.0 | 1.74 Comm | 0.028833 | 0.028833 | 0.028833 | 0.0 | 2.72 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.09 Other | | 0.0902 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22660 ave 22660 max 22660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22660 Ave neighs/atom = 195.345 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 : 57828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57828 -410.44187 -410.44187 199.30658 298.81465 -317.06799 616.17308 -410.44187 0 57900 -410.44363 -410.44363 -25.384503 -32.88096 -51.62193 8.349382 -410.44363 0 58000 -410.44372 -410.44372 -21.633835 -19.97181 -34.208164 -10.721531 -410.44372 0 58100 -410.44373 -410.44373 -3.410261 -4.6724328 -7.8422278 2.2838778 -410.44373 0 58200 -410.44373 -410.44373 -6.6184168 -9.0530201 -15.142128 4.339898 -410.44373 0 58300 -410.44373 -410.44373 -0.61488978 -0.82078321 -1.3535844 0.32969822 -410.44373 0 58400 -410.44373 -410.44373 -0.72331193 -0.97732445 -1.6259704 0.43335909 -410.44373 0 58500 -410.44373 -410.44373 -0.37533411 -0.50203495 -0.8281383 0.20417093 -410.44373 0 58600 -410.44373 -410.44373 -0.20894092 -0.13018496 -0.028741745 -0.46789605 -410.44373 0 58700 -410.44373 -410.44373 -0.10523784 -0.17285308 -0.34443581 0.20157536 -410.44373 0 58797 -410.44373 -410.44373 -0.011343546 -0.026275053 -0.023691957 0.01593637 -410.44373 0 Loop time of 1.32736 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 = -410.441867062 -410.443732886 -410.443732886 Force two-norm initial, final = 0.666422 3.39547e-05 Force max component initial, final = 0.527403 2.24906e-05 Final line search alpha, max atom move = 1 2.24906e-05 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0203 | 1.0203 | 1.0203 | 0.0 | 76.87 Neigh | 0.16231 | 0.16231 | 0.16231 | 0.0 | 12.23 Comm | 0.042542 | 0.042542 | 0.042542 | 0.0 | 3.20 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.0010293 | 0.0010293 | 0.0010293 | 0.0 | 0.08 Other | | 0.101 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22676 ave 22676 max 22676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22676 Ave neighs/atom = 195.483 Neighbor list builds = 314 Dangerous builds = 270 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58797 -410.37454 -410.37454 269.73893 212.7094 -258.72782 855.2352 -410.37454 0 58800 -410.37545 -410.37545 -290.23097 -1210.427 374.45485 -34.720717 -410.37545 0 58900 -410.3781 -410.3781 -1.0253518 3.1225209 -12.426146 6.2275698 -410.3781 0 59000 -410.3781 -410.3781 1.5755904 1.8780922 1.6759622 1.1727167 -410.3781 0 59100 -410.3781 -410.3781 0.10893064 0.025199624 0.095571751 0.20602054 -410.3781 0 59200 -410.3781 -410.3781 0.015020504 0.084399961 -0.069582636 0.030244187 -410.3781 0 59300 -410.3781 -410.3781 0.038904287 -0.0016282581 0.061521134 0.056819984 -410.3781 0 59361 -410.3781 -410.3781 -0.0011677925 -0.0019124518 -0.00068580362 -0.00090512218 -410.3781 0 Loop time of 0.729796 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 = -410.374541932 -410.378100923 -410.378100923 Force two-norm initial, final = 0.82087 2.10717e-06 Force max component initial, final = 0.73215 1.6375e-06 Final line search alpha, max atom move = 1 1.6375e-06 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61723 | 0.61723 | 0.61723 | 0.0 | 84.58 Neigh | 0.02932 | 0.02932 | 0.02932 | 0.0 | 4.02 Comm | 0.020826 | 0.020826 | 0.020826 | 0.0 | 2.85 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.09 Other | | 0.06162 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22808 ave 22808 max 22808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22808 Ave neighs/atom = 196.621 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 : 59361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59361 -410.29067 -410.29067 321.9886 137.53347 -217.11828 1045.5506 -410.29067 0 59400 -410.2957 -410.2957 52.639122 41.658285 47.993716 68.265365 -410.2957 0 59500 -410.29594 -410.29594 -0.27368007 1.2163533 6.6652265 -8.70262 -410.29594 0 59600 -410.29594 -410.29594 0.45364472 -0.13564431 0.62775027 0.86882819 -410.29594 0 59700 -410.29594 -410.29594 0.32785904 0.30872343 0.011220857 0.66363284 -410.29594 0 59800 -410.29594 -410.29594 -0.041099003 -0.11997363 -0.040747454 0.037424078 -410.29594 0 59900 -410.29594 -410.29594 -0.027642983 0.0076521834 -0.021686308 -0.068894826 -410.29594 0 60000 -410.29594 -410.29594 -0.0031835339 0.043881808 0.015039475 -0.068471885 -410.29594 0 60100 -410.29594 -410.29594 -0.069668569 -0.085226162 -0.079130226 -0.044649318 -410.29594 0 60194 -410.29594 -410.29594 -0.00064538067 0.015479526 -0.0026656769 -0.014749991 -410.29594 0 Loop time of 1.08789 on 1 procs for 833 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.290666443 -410.295944483 -410.295944483 Force two-norm initial, final = 0.967541 1.90162e-05 Force max component initial, final = 0.895257 1.32581e-05 Final line search alpha, max atom move = 1 1.32581e-05 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91916 | 0.91916 | 0.91916 | 0.0 | 84.49 Neigh | 0.044584 | 0.044584 | 0.044584 | 0.0 | 4.10 Comm | 0.031299 | 0.031299 | 0.031299 | 0.0 | 2.88 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.09 Other | | 0.09168 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22784 ave 22784 max 22784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22784 Ave neighs/atom = 196.414 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 : 60194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60194 -410.19661 -410.19661 343.99464 85.665901 -208.22954 1154.5476 -410.19661 0 60200 -410.20157 -410.20157 21.474554 -7.8255461 -110.05625 182.30546 -410.20157 0 60300 -410.20314 -410.20314 -51.475949 -56.54537 -51.433222 -46.449255 -410.20314 0 60400 -410.20315 -410.20315 1.9941329 5.8119701 1.3910211 -1.2205926 -410.20315 0 60500 -410.20315 -410.20315 0.5663151 -0.22778718 -0.41035029 2.3370828 -410.20315 0 60600 -410.20315 -410.20315 -0.60979097 -1.8049577 -0.36464241 0.3402272 -410.20315 0 60700 -410.20315 -410.20315 0.015881254 -0.031769571 -0.04966188 0.12907521 -410.20315 0 60800 -410.20315 -410.20315 0.0019538831 0.014149196 -0.017640738 0.009353191 -410.20315 0 60900 -410.20315 -410.20315 -0.0098189858 -0.0092105616 -0.0095031749 -0.010743221 -410.20315 0 60935 -410.20315 -410.20315 -0.00073711779 -0.00062456314 -0.00032615154 -0.0012606387 -410.20315 0 Loop time of 0.998183 on 1 procs for 741 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.196608724 -410.203147722 -410.203147722 Force two-norm initial, final = 1.06039 1.76849e-06 Force max component initial, final = 0.988825 1.07949e-06 Final line search alpha, max atom move = 1 1.07949e-06 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83589 | 0.83589 | 0.83589 | 0.0 | 83.74 Neigh | 0.046854 | 0.046854 | 0.046854 | 0.0 | 4.69 Comm | 0.029036 | 0.029036 | 0.029036 | 0.0 | 2.91 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.09 Other | | 0.08534 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22784 ave 22784 max 22784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22784 Ave neighs/atom = 196.414 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 : 60935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60935 -410.09903 -410.09903 292.36081 -82.662607 -208.29707 1168.0421 -410.09903 0 61000 -410.10572 -410.10572 -13.084108 -1.0050834 1.1030524 -39.350293 -410.10572 0 61100 -410.10581 -410.10581 2.9732918 5.461145 6.4133155 -2.9545851 -410.10581 0 61200 -410.10581 -410.10581 -0.63113219 0.24741405 -1.2846108 -0.85619982 -410.10581 0 61300 -410.10581 -410.10581 -2.7807249 -1.7474641 -2.2952396 -4.299471 -410.10581 0 61400 -410.10581 -410.10581 0.93158348 1.5312837 0.84482036 0.4186464 -410.10581 0 61500 -410.10582 -410.10582 0.056169477 0.096265813 0.068538424 0.0037041937 -410.10582 0 61600 -410.10582 -410.10582 0.0293561 0.047727797 -0.011606691 0.051947194 -410.10582 0 61700 -410.10582 -410.10582 -0.00094305993 -0.0010472408 -0.00083735379 -0.0009445852 -410.10582 0 61738 -410.10582 -410.10582 1.947613e-05 -1.4433599e-05 3.0939189e-05 4.1922801e-05 -410.10582 0 Loop time of 0.999394 on 1 procs for 803 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.099028576 -410.105815045 -410.105815045 Force two-norm initial, final = 1.07465 4.82906e-08 Force max component initial, final = 1.00067 3.59081e-08 Final line search alpha, max atom move = 1 3.59081e-08 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84262 | 0.84262 | 0.84262 | 0.0 | 84.31 Neigh | 0.044021 | 0.044021 | 0.044021 | 0.0 | 4.40 Comm | 0.028756 | 0.028756 | 0.028756 | 0.0 | 2.88 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.08 Other | | 0.08297 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22764 ave 22764 max 22764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22764 Ave neighs/atom = 196.241 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 : 61738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61738 -410.00219 -410.00219 131.24838 -460.02738 -227.78538 1081.5579 -410.00219 0 61800 -410.00811 -410.00811 1.3686243 29.463319 52.516862 -77.874308 -410.00811 0 61900 -410.00821 -410.00821 0.837515 -0.17308357 -0.55907609 3.2447046 -410.00821 0 62000 -410.00821 -410.00821 -2.2486752 -5.3925237 -0.44411836 -0.90938366 -410.00821 0 62100 -410.00822 -410.00822 -0.17631605 -0.3405089 0.013838204 -0.20227744 -410.00822 0 62200 -410.00822 -410.00822 -0.022580736 -5.8935505e-06 -0.039418972 -0.028317344 -410.00822 0 62300 -410.00822 -410.00822 -0.00060045353 -1.4102976e-05 -0.00095505924 -0.00083219837 -410.00822 0 62307 -410.00822 -410.00822 4.8445118e-05 9.1683803e-05 2.5270404e-05 2.8381146e-05 -410.00822 0 Loop time of 0.745964 on 1 procs for 569 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.00218828 -410.008215348 -410.008215348 Force two-norm initial, final = 1.07608 9.77434e-08 Force max component initial, final = 0.926833 7.86056e-08 Final line search alpha, max atom move = 1 7.86056e-08 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61322 | 0.61322 | 0.61322 | 0.0 | 82.21 Neigh | 0.048247 | 0.048247 | 0.048247 | 0.0 | 6.47 Comm | 0.022198 | 0.022198 | 0.022198 | 0.0 | 2.98 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.08 Other | | 0.06157 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22744 ave 22744 max 22744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22744 Ave neighs/atom = 196.069 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 : 62307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62307 -409.90959 -409.90959 98.818651 -503.4407 -211.93971 1011.8364 -409.90959 0 62400 -409.91491 -409.91491 2.0143197 -3.5247204 6.8087815 2.7588979 -409.91491 0 62500 -409.91492 -409.91492 -2.5634105 0.74358741 -3.564647 -4.869172 -409.91492 0 62600 -409.91493 -409.91493 -0.046124104 -0.01877088 -0.042914716 -0.076686716 -409.91493 0 62700 -409.91493 -409.91493 9.1418201e-05 -0.0046833818 0.00025298491 0.0047046515 -409.91493 0 62800 -409.91493 -409.91493 -2.4073131e-05 -2.9421471e-05 -0.00018839675 0.00014559883 -409.91493 0 62900 -409.91493 -409.91493 2.1725776e-09 -1.7639759e-07 1.1471129e-07 6.8204039e-08 -409.91493 0 63000 -409.91493 -409.91493 1.365624e-09 -1.3728671e-08 2.6673327e-09 1.515821e-08 -409.91493 0 63092 -409.91493 -409.91493 -6.8398043e-10 -8.1126637e-10 -3.0306898e-09 1.7900148e-09 -409.91493 0 Loop time of 0.969495 on 1 procs for 785 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.909588232 -409.914925205 -409.914925205 Force two-norm initial, final = 1.03275 3.28234e-12 Force max component initial, final = 0.867231 2.59788e-12 Final line search alpha, max atom move = 1 2.59788e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83376 | 0.83376 | 0.83376 | 0.0 | 86.00 Neigh | 0.024348 | 0.024348 | 0.024348 | 0.0 | 2.51 Comm | 0.027091 | 0.027091 | 0.027091 | 0.0 | 2.79 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.09 Other | | 0.08331 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22724 ave 22724 max 22724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22724 Ave neighs/atom = 195.897 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 : 63092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63092 -409.8248 -409.8248 92.167168 -473.88755 -184.57835 934.9674 -409.8248 0 63100 -409.82832 -409.82832 49.615503 49.029975 111.45983 -11.643296 -409.82832 0 63200 -409.82927 -409.82927 -32.789764 -20.243706 -65.124212 -13.001374 -409.82927 0 63300 -409.82928 -409.82928 -0.48774176 -0.94341018 -1.507522 0.98770695 -409.82928 0 63400 -409.82928 -409.82928 -1.0591253 -1.060325 -0.84020622 -1.2768448 -409.82928 0 63500 -409.82928 -409.82928 0.087193496 0.26481015 -0.044908592 0.041678929 -409.82928 0 63600 -409.82928 -409.82928 0.007647456 0.0080224047 0.0049342809 0.0099856823 -409.82928 0 63677 -409.82928 -409.82928 -0.00065775455 -0.00094165756 -0.00070247299 -0.0003291331 -409.82928 0 Loop time of 0.769312 on 1 procs for 585 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.824797746 -409.829278152 -409.829278152 Force two-norm initial, final = 0.955876 1.18156e-06 Force max component initial, final = 0.801463 8.07548e-07 Final line search alpha, max atom move = 1 8.07548e-07 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64494 | 0.64494 | 0.64494 | 0.0 | 83.83 Neigh | 0.037013 | 0.037013 | 0.037013 | 0.0 | 4.81 Comm | 0.022352 | 0.022352 | 0.022352 | 0.0 | 2.91 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.09 Other | | 0.06419 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22940 ave 22940 max 22940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22940 Ave neighs/atom = 197.759 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63677 -409.74977 -409.74977 94.631416 -414.69293 -153.09461 851.68179 -409.74977 0 63700 -409.75314 -409.75314 11.693638 34.818204 29.056261 -28.793551 -409.75314 0 63800 -409.75335 -409.75335 -0.52096421 -1.1268702 -0.76350846 0.32748609 -409.75335 0 63900 -409.75335 -409.75335 0.80900286 1.3894545 -0.095148155 1.1327022 -409.75335 0 64000 -409.75335 -409.75335 0.028785404 0.021485128 -0.041462099 0.10633318 -409.75335 0 64100 -409.75335 -409.75335 0.0043231866 -0.014363577 0.021670436 0.0056627007 -409.75335 0 64200 -409.75335 -409.75335 0.00040356161 0.0002577302 8.0068128e-05 0.00087288649 -409.75335 0 64300 -409.75335 -409.75335 7.076826e-06 3.3307558e-07 2.7588534e-06 1.8138549e-05 -409.75335 0 64400 -409.75335 -409.75335 -3.3004808e-08 3.4039092e-07 -4.522844e-07 1.2879055e-08 -409.75335 0 64500 -409.75335 -409.75335 1.6749613e-08 -3.683217e-09 1.5515568e-09 5.23805e-08 -409.75335 0 64503 -409.75335 -409.75335 -4.6283505e-09 -5.3558839e-09 -6.006988e-09 -2.5221796e-09 -409.75335 0 Loop time of 1.03402 on 1 procs for 826 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.749773539 -409.753347835 -409.753347835 Force two-norm initial, final = 0.861312 1.14424e-11 Force max component initial, final = 0.730169 5.1505e-12 Final line search alpha, max atom move = 1 5.1505e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88894 | 0.88894 | 0.88894 | 0.0 | 85.97 Neigh | 0.026845 | 0.026845 | 0.026845 | 0.0 | 2.60 Comm | 0.028929 | 0.028929 | 0.028929 | 0.0 | 2.80 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.09 Other | | 0.0882 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22980 ave 22980 max 22980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22980 Ave neighs/atom = 198.103 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 : 64503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64503 -409.68584 -409.68584 88.007573 -349.68908 -126.92196 740.63375 -409.68584 0 64600 -409.68845 -409.68845 -19.428476 -35.168573 -15.881052 -7.2358044 -409.68845 0 64700 -409.68847 -409.68847 0.7648877 -0.53711309 1.3459043 1.4858719 -409.68847 0 64800 -409.68847 -409.68847 1.8402516 2.6236198 2.1098629 0.78727228 -409.68847 0 64900 -409.68847 -409.68847 0.056675819 0.098748655 0.006298316 0.064980487 -409.68847 0 64956 -409.68847 -409.68847 -0.0071810174 -0.034764793 0.022468358 -0.009246617 -409.68847 0 Loop time of 0.635483 on 1 procs for 453 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.685837208 -409.688468278 -409.688468278 Force two-norm initial, final = 0.743633 4.93123e-05 Force max component initial, final = 0.635049 2.98184e-05 Final line search alpha, max atom move = 1 2.98184e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52037 | 0.52037 | 0.52037 | 0.0 | 81.89 Neigh | 0.04277 | 0.04277 | 0.04277 | 0.0 | 6.73 Comm | 0.018881 | 0.018881 | 0.018881 | 0.0 | 2.97 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.08 Other | | 0.05284 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22992 ave 22992 max 22992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22992 Ave neighs/atom = 198.207 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 : 64956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64956 -409.63374 -409.63374 75.527206 -279.84953 -104.62113 611.05228 -409.63374 0 65000 -409.63546 -409.63546 -5.0903047 -25.319802 5.8693972 4.1794904 -409.63546 0 65100 -409.6355 -409.6355 -1.1100303 -0.97416796 -1.8792548 -0.47666823 -409.6355 0 65200 -409.6355 -409.6355 -0.56971194 -0.6682787 -1.1924454 0.15158825 -409.6355 0 65300 -409.6355 -409.6355 -0.55584256 -0.79339469 -0.82347968 -0.050653315 -409.6355 0 65400 -409.6355 -409.6355 -0.051128264 -0.053598954 -0.078670527 -0.021115311 -409.6355 0 65500 -409.6355 -409.6355 -0.018806325 0.070116479 -0.097838116 -0.028697339 -409.6355 0 65503 -409.6355 -409.6355 0.0019283917 0.0038618642 0.0057724175 -0.0038491065 -409.6355 0 Loop time of 0.691898 on 1 procs for 547 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.633741942 -409.635502753 -409.635502753 Force two-norm initial, final = 0.610144 1.41562e-05 Force max component initial, final = 0.524004 4.95055e-06 Final line search alpha, max atom move = 1 4.95055e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58903 | 0.58903 | 0.58903 | 0.0 | 85.13 Neigh | 0.0242 | 0.0242 | 0.0242 | 0.0 | 3.50 Comm | 0.019702 | 0.019702 | 0.019702 | 0.0 | 2.85 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.09 Other | | 0.05821 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23000 ave 23000 max 23000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23000 Ave neighs/atom = 198.276 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 : 65503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65503 -409.59396 -409.59396 59.310185 -206.38144 -85.23972 469.55171 -409.59396 0 65600 -409.59499 -409.59499 0.59834762 1.6291009 1.126857 -0.96091505 -409.59499 0 65700 -409.59499 -409.59499 1.3559616 1.7914126 1.5481983 0.72827381 -409.59499 0 65800 -409.59499 -409.59499 1.1551552 1.0986306 1.2256135 1.1412214 -409.59499 0 65900 -409.59499 -409.59499 -0.80755085 -1.5699666 0.76464225 -1.6173283 -409.59499 0 66000 -409.595 -409.595 0.024506388 0.17061177 -0.10103345 0.0039408425 -409.595 0 66100 -409.595 -409.595 0.0066620577 0.0021028943 0.013270643 0.0046126356 -409.595 0 66200 -409.595 -409.595 -9.4869301e-05 -5.7165987e-05 -0.00011911211 -0.0001083298 -409.595 0 66300 -409.595 -409.595 -4.7005594e-07 -3.2548742e-07 -5.9119091e-07 -4.9348948e-07 -409.595 0 66400 -409.595 -409.595 1.1729368e-08 9.3419139e-09 2.8581225e-08 -2.7350359e-09 -409.595 0 66445 -409.595 -409.595 1.1162575e-10 1.6219933e-09 3.1687287e-10 -1.6039889e-09 -409.595 0 Loop time of 1.17549 on 1 procs for 942 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.59396314 -409.594995004 -409.594995004 Force two-norm initial, final = 0.466439 2.3124e-12 Force max component initial, final = 0.402703 1.39134e-12 Final line search alpha, max atom move = 1 1.39134e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0199 | 1.0199 | 1.0199 | 0.0 | 86.76 Neigh | 0.020787 | 0.020787 | 0.020787 | 0.0 | 1.77 Comm | 0.032272 | 0.032272 | 0.032272 | 0.0 | 2.75 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.0010378 | 0.0010378 | 0.0010378 | 0.0 | 0.09 Other | | 0.1013 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 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 : 66445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66445 -409.56679 -409.56679 40.932785 -130.50888 -67.884407 321.19164 -409.56679 0 66500 -409.56727 -409.56727 -17.239956 -15.073026 -27.738224 -8.9086179 -409.56727 0 66600 -409.56728 -409.56728 0.074554717 0.20413967 -0.32753722 0.3470617 -409.56728 0 66700 -409.56728 -409.56728 -0.037809866 -0.16887527 -0.051442141 0.10688781 -409.56728 0 66800 -409.56728 -409.56728 0.038465855 0.038229404 0.041809859 0.035358302 -409.56728 0 66900 -409.56728 -409.56728 0.0048935022 0.0034130893 0.0054302697 0.0058371476 -409.56728 0 67000 -409.56728 -409.56728 4.0141373e-06 0.0001691177 -3.2486977e-05 -0.00012458831 -409.56728 0 67100 -409.56728 -409.56728 -2.3175936e-06 -1.4380225e-06 -2.1672949e-06 -3.3474632e-06 -409.56728 0 67200 -409.56728 -409.56728 5.1723604e-09 2.9585934e-08 4.4849528e-08 -5.8918381e-08 -409.56728 0 67295 -409.56728 -409.56728 1.0997688e-08 8.3802255e-09 1.5798003e-08 8.814837e-09 -409.56728 0 Loop time of 1.00817 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 = -409.56679357 -409.567278216 -409.567278216 Force two-norm initial, final = 0.31713 1.84394e-11 Force max component initial, final = 0.275487 1.35508e-11 Final line search alpha, max atom move = 1 1.35508e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8783 | 0.8783 | 0.8783 | 0.0 | 87.12 Neigh | 0.015358 | 0.015358 | 0.015358 | 0.0 | 1.52 Comm | 0.02799 | 0.02799 | 0.02799 | 0.0 | 2.78 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.09 Other | | 0.08543 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23168 ave 23168 max 23168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23168 Ave neighs/atom = 199.724 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 : 67295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67295 -409.55241 -409.55241 21.663705 -53.083044 -51.865914 169.94007 -409.55241 0 67300 -409.55252 -409.55252 -30.887526 15.140933 -46.943615 -60.859897 -409.55252 0 67400 -409.55255 -409.55255 3.3987482 0.60190862 2.5391613 7.0551747 -409.55255 0 67500 -409.55255 -409.55255 -0.64464158 -0.64044966 -0.42429145 -0.86918363 -409.55255 0 67600 -409.55255 -409.55255 -0.14754633 -0.11952221 -0.18664801 -0.13646878 -409.55255 0 67665 -409.55255 -409.55255 0.00034754981 0.00037089901 -0.0002696768 0.0009414272 -409.55255 0 Loop time of 0.481204 on 1 procs for 370 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.552409365 -409.552550242 -409.552550242 Force two-norm initial, final = 0.166853 4.25646e-06 Force max component initial, final = 0.145766 9.64301e-07 Final line search alpha, max atom move = 1 9.64301e-07 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41269 | 0.41269 | 0.41269 | 0.0 | 85.76 Neigh | 0.012735 | 0.012735 | 0.012735 | 0.0 | 2.65 Comm | 0.013528 | 0.013528 | 0.013528 | 0.0 | 2.81 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.09 Other | | 0.04175 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23172 ave 23172 max 23172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23172 Ave neighs/atom = 199.759 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 : 67665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67665 -409.55091 -409.55091 2.5441902 25.189734 -36.591422 19.034258 -409.55091 0 67700 -409.55092 -409.55092 0.22024541 0.046689878 0.82808865 -0.21404229 -409.55092 0 67800 -409.55092 -409.55092 0.63350648 0.40129442 0.442859 1.056366 -409.55092 0 67900 -409.55092 -409.55092 -0.061333312 -0.066851929 -0.068276331 -0.048871677 -409.55092 0 68000 -409.55092 -409.55092 -0.0090038353 -0.022454465 0.044708904 -0.049265945 -409.55092 0 68100 -409.55092 -409.55092 -7.1633765e-05 0.0010595825 0.00025884047 -0.0015333242 -409.55092 0 68200 -409.55092 -409.55092 -1.48757e-05 0.00040216252 0.00038114523 -0.00082793484 -409.55092 0 68300 -409.55092 -409.55092 0.00010819351 4.318878e-05 0.00029910391 -1.771216e-05 -409.55092 0 68400 -409.55092 -409.55092 6.8667129e-06 1.2753843e-05 -2.7236317e-07 8.1186584e-06 -409.55092 0 68495 -409.55092 -409.55092 3.1267332e-08 3.4430619e-08 3.1742855e-08 2.7628521e-08 -409.55092 0 Loop time of 1.02957 on 1 procs for 830 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.550911167 -409.550920347 -409.550920347 Force two-norm initial, final = 0.0433779 4.99069e-11 Force max component initial, final = 0.0313873 2.95332e-11 Final line search alpha, max atom move = 1 2.95332e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90915 | 0.90915 | 0.90915 | 0.0 | 88.30 Neigh | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.08 Comm | 0.027592 | 0.027592 | 0.027592 | 0.0 | 2.68 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.09 Other | | 0.09088 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23180 ave 23180 max 23180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23180 Ave neighs/atom = 199.828 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 : 68495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68495 -409.56234 -409.56234 -15.490616 103.75667 -21.513973 -128.71454 -409.56234 0 68500 -409.56241 -409.56241 -39.760823 14.14535 -96.617083 -36.810735 -409.56241 0 68600 -409.56243 -409.56243 -1.8140296 -0.89087751 -3.5204689 -1.0307423 -409.56243 0 68700 -409.56243 -409.56243 0.26799295 -0.69976986 1.1242897 0.37945896 -409.56243 0 68800 -409.56243 -409.56243 -0.42853052 -1.0993068 -0.12704018 -0.059244562 -409.56243 0 68900 -409.56243 -409.56243 0.33707953 0.28533602 0.46492072 0.26098184 -409.56243 0 69000 -409.56243 -409.56243 0.0010406773 -0.002509785 0.014454311 -0.0088224935 -409.56243 0 69100 -409.56243 -409.56243 -0.00010981411 -0.0003079017 -8.2982118e-05 6.144147e-05 -409.56243 0 69171 -409.56243 -409.56243 2.684632e-06 -1.9510886e-05 -9.9917647e-06 3.7556547e-05 -409.56243 0 Loop time of 0.847914 on 1 procs for 676 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.56234343 -409.562432597 -409.562432597 Force two-norm initial, final = 0.148248 7.7941e-08 Force max component initial, final = 0.110409 3.22163e-08 Final line search alpha, max atom move = 1 3.22163e-08 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73858 | 0.73858 | 0.73858 | 0.0 | 87.11 Neigh | 0.010787 | 0.010787 | 0.010787 | 0.0 | 1.27 Comm | 0.023854 | 0.023854 | 0.023854 | 0.0 | 2.81 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.09 Other | | 0.07377 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23176 ave 23176 max 23176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23176 Ave neighs/atom = 199.793 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69171 -409.5867 -409.5867 -31.52415 182.17145 -6.103091 -270.64081 -409.5867 0 69200 -409.58705 -409.58705 5.3809101 1.7174048 9.4521034 4.9732222 -409.58705 0 69300 -409.58707 -409.58707 -2.5188444 -3.1134397 -3.073436 -1.3696575 -409.58707 0 69400 -409.58707 -409.58707 -0.68003651 -0.50376751 -0.060559816 -1.4757822 -409.58707 0 69500 -409.58707 -409.58707 -0.29074731 0.012588119 -0.010597025 -0.87423302 -409.58707 0 69600 -409.58707 -409.58707 0.06678827 0.09329215 0.044071967 0.063000693 -409.58707 0 69700 -409.58707 -409.58707 -0.00075498935 0.0041795957 -0.0017136281 -0.0047309356 -409.58707 0 69800 -409.58707 -409.58707 -5.0475101e-06 -7.1713598e-06 -1.9846124e-05 1.1874954e-05 -409.58707 0 69900 -409.58707 -409.58707 -6.5487726e-07 1.2005594e-07 1.4537138e-06 -3.5384015e-06 -409.58707 0 70000 -409.58707 -409.58707 3.8397434e-09 3.2730341e-09 2.6673568e-09 5.5788393e-09 -409.58707 0 70091 -409.58707 -409.58707 -1.209286e-08 -1.2446523e-08 -1.4094275e-08 -9.7377824e-09 -409.58707 0 Loop time of 1.1626 on 1 procs for 920 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.586695876 -409.587068802 -409.587068802 Force two-norm initial, final = 0.291035 1.83222e-11 Force max component initial, final = 0.232146 1.20896e-11 Final line search alpha, max atom move = 1 1.20896e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0095 | 1.0095 | 1.0095 | 0.0 | 86.83 Neigh | 0.018031 | 0.018031 | 0.018031 | 0.0 | 1.55 Comm | 0.032248 | 0.032248 | 0.032248 | 0.0 | 2.77 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.0010622 | 0.0010622 | 0.0010622 | 0.0 | 0.09 Other | | 0.1016 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23188 ave 23188 max 23188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23188 Ave neighs/atom = 199.897 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70091 -409.62389 -409.62389 -44.581453 260.0487 10.195218 -403.98828 -409.62389 0 70100 -409.62455 -409.62455 -141.65872 -180.19367 -159.74092 -85.041574 -409.62455 0 70200 -409.62472 -409.62472 -15.705341 -19.707902 -21.909864 -5.4982573 -409.62472 0 70300 -409.62473 -409.62473 -4.3029695 -7.740431 -7.3690221 2.2005445 -409.62473 0 70400 -409.62473 -409.62473 0.73053422 1.062485 1.1586284 -0.029510688 -409.62473 0 70500 -409.62473 -409.62473 1.4205362 0.41624758 1.1946936 2.6506675 -409.62473 0 70600 -409.62473 -409.62473 -0.050744036 -0.040383785 -0.054527155 -0.057321167 -409.62473 0 70700 -409.62473 -409.62473 -0.0030165027 -0.0016051704 -0.0054644931 -0.0019798445 -409.62473 0 70780 -409.62473 -409.62473 -0.00020139798 -0.00015393887 -0.000391302 -5.8953082e-05 -409.62473 0 Loop time of 0.98235 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 = -409.62388686 -409.624731465 -409.624731465 Force two-norm initial, final = 0.429139 3.67602e-07 Force max component initial, final = 0.34651 3.35625e-07 Final line search alpha, max atom move = 1 3.35625e-07 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73503 | 0.73503 | 0.73503 | 0.0 | 74.82 Neigh | 0.13846 | 0.13846 | 0.13846 | 0.0 | 14.09 Comm | 0.032675 | 0.032675 | 0.032675 | 0.0 | 3.33 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.07 Other | | 0.07529 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23196 ave 23196 max 23196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23196 Ave neighs/atom = 199.966 Neighbor list builds = 250 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70780 -409.67373 -409.67373 -53.546455 337.03233 27.992072 -525.66377 -409.67373 0 70800 -409.67509 -409.67509 -11.4777 -10.348186 -7.9650731 -16.119841 -409.67509 0 70900 -409.6752 -409.6752 1.3390447 7.8506927 -0.96416595 -2.8693926 -409.6752 0 71000 -409.6752 -409.6752 -1.5285331 -1.6399351 -1.0077729 -1.9378914 -409.6752 0 71100 -409.6752 -409.6752 -0.74288263 -1.1908872 -1.0826773 0.044916629 -409.6752 0 71200 -409.6752 -409.6752 -0.30691723 -0.67648935 -0.71119683 0.46693449 -409.6752 0 71300 -409.6752 -409.6752 -0.097376718 -0.1506936 -0.16382396 0.022387404 -409.6752 0 71369 -409.6752 -409.6752 0.046221057 0.027066948 0.025080209 0.086516016 -409.6752 0 Loop time of 0.785897 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 = -409.673726685 -409.675204775 -409.675204775 Force two-norm initial, final = 0.558586 8.30407e-05 Force max component initial, final = 0.450841 7.42117e-05 Final line search alpha, max atom move = 1 7.42117e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66376 | 0.66376 | 0.66376 | 0.0 | 84.46 Neigh | 0.030778 | 0.030778 | 0.030778 | 0.0 | 3.92 Comm | 0.022871 | 0.022871 | 0.022871 | 0.0 | 2.91 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.09 Other | | 0.06763 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23036 ave 23036 max 23036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23036 Ave neighs/atom = 198.586 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71369 -409.73586 -409.73586 -57.019648 412.81233 48.021542 -631.89282 -409.73586 0 71400 -409.73797 -409.73797 29.141853 22.337892 33.904516 31.183149 -409.73797 0 71500 -409.73809 -409.73809 -2.1366272 -3.9204126 -9.3774785 6.8880093 -409.73809 0 71600 -409.73809 -409.73809 0.27487491 0.49647762 0.15659486 0.17155224 -409.73809 0 71700 -409.73809 -409.73809 -0.17115986 0.070285177 -0.27928797 -0.3044768 -409.73809 0 71800 -409.73809 -409.73809 0.030730321 0.029840214 0.037385989 0.024964759 -409.73809 0 71900 -409.73809 -409.73809 -7.7664551e-05 -0.00044007625 0.00015515472 5.1927881e-05 -409.73809 0 72000 -409.73809 -409.73809 -3.6957619e-07 -8.2664913e-08 -2.5257614e-06 1.4996978e-06 -409.73809 0 72080 -409.73809 -409.73809 -4.211833e-09 -1.4753074e-08 -6.339145e-09 8.45672e-09 -409.73809 0 Loop time of 0.906401 on 1 procs for 711 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.735857139 -409.738090278 -409.738090278 Force two-norm initial, final = 0.676258 2.82352e-10 Force max component initial, final = 0.5419 7.77164e-11 Final line search alpha, max atom move = 1 7.77164e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76446 | 0.76446 | 0.76446 | 0.0 | 84.34 Neigh | 0.037919 | 0.037919 | 0.037919 | 0.0 | 4.18 Comm | 0.02619 | 0.02619 | 0.02619 | 0.0 | 2.89 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.09 Other | | 0.07686 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23028 ave 23028 max 23028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23028 Ave neighs/atom = 198.517 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 : 72080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72080 -409.8096 -409.8096 -68.139922 466.40293 69.086432 -739.90913 -409.8096 0 72100 -409.81245 -409.81245 -34.132633 -25.487372 -3.5429527 -73.367573 -409.81245 0 72200 -409.81268 -409.81268 -15.292376 -21.110307 -19.512302 -5.2545183 -409.81268 0 72300 -409.8127 -409.8127 -1.9887663 -3.6908602 -4.6433971 2.3679584 -409.8127 0 72400 -409.8127 -409.8127 0.54216647 1.5480238 1.7155976 -1.6371219 -409.8127 0 72500 -409.8127 -409.8127 -0.15298111 -0.051208975 -0.020627167 -0.3871072 -409.8127 0 72600 -409.8127 -409.8127 0.12773727 0.20307104 0.072029277 0.1081115 -409.8127 0 72700 -409.8127 -409.8127 -0.018089752 -0.05715166 -0.063616488 0.066498891 -409.8127 0 72800 -409.8127 -409.8127 0.003334688 0.0050363935 0.00099749541 0.003970175 -409.8127 0 72834 -409.8127 -409.8127 -0.00029411179 -0.00045800119 -0.00028641967 -0.00013791452 -409.8127 0 Loop time of 1.05456 on 1 procs for 754 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.809603417 -409.812697743 -409.812697743 Force two-norm initial, final = 0.784756 1.75309e-06 Force max component initial, final = 0.634464 3.92562e-07 Final line search alpha, max atom move = 1 3.92562e-07 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80622 | 0.80622 | 0.80622 | 0.0 | 76.45 Neigh | 0.12999 | 0.12999 | 0.12999 | 0.0 | 12.33 Comm | 0.034675 | 0.034675 | 0.034675 | 0.0 | 3.29 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.08 Other | | 0.08264 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22816 ave 22816 max 22816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22816 Ave neighs/atom = 196.69 Neighbor list builds = 248 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72834 -409.89308 -409.89308 -128.40112 432.96381 87.262983 -905.43017 -409.89308 0 72900 -409.89727 -409.89727 8.598665 7.021723 17.851605 0.92266666 -409.89727 0 73000 -409.89734 -409.89734 4.1907826 3.9478644 3.4650806 5.1594029 -409.89734 0 73100 -409.89734 -409.89734 -0.22818761 -0.5150023 -0.59917098 0.42961045 -409.89734 0 73200 -409.89734 -409.89734 0.56874429 0.47675967 0.7976671 0.4318061 -409.89734 0 73300 -409.89734 -409.89734 0.36826188 0.44051023 0.45587485 0.20840054 -409.89734 0 73400 -409.89734 -409.89734 -0.0038281291 -0.0023998252 -0.0015843388 -0.0075002233 -409.89734 0 73500 -409.89734 -409.89734 -6.3317695e-05 -0.00027280136 0.00091046132 -0.00082761304 -409.89734 0 73600 -409.89734 -409.89734 3.1455941e-06 4.1580273e-06 2.2786516e-06 3.0001033e-06 -409.89734 0 73700 -409.89734 -409.89734 3.1990169e-10 6.6560015e-09 -3.0097377e-09 -2.6865587e-09 -409.89734 0 73714 -409.89734 -409.89734 1.6390832e-09 -1.9952473e-09 -3.3210658e-09 1.0233563e-08 -409.89734 0 Loop time of 1.07054 on 1 procs for 880 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.893081656 -409.897342389 -409.897342389 Force two-norm initial, final = 0.900701 9.87313e-12 Force max component initial, final = 0.776302 8.77626e-12 Final line search alpha, max atom move = 1 8.77626e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90556 | 0.90556 | 0.90556 | 0.0 | 84.59 Neigh | 0.04163 | 0.04163 | 0.04163 | 0.0 | 3.89 Comm | 0.031014 | 0.031014 | 0.031014 | 0.0 | 2.90 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.00093985 | 0.00093985 | 0.00093985 | 0.0 | 0.09 Other | | 0.0912 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22589 ave 22589 max 22589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22589 Ave neighs/atom = 194.733 Neighbor list builds = 74 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73714 -409.98391 -409.98391 -188.88206 376.87394 109.61146 -1053.1316 -409.98391 0 73800 -409.98932 -409.98932 -3.920381 -8.368289 -8.6966262 5.3037722 -409.98932 0 73900 -409.98934 -409.98934 -4.7716659 -2.8497997 -2.417356 -9.0478419 -409.98934 0 74000 -409.98934 -409.98934 1.9941376 1.3517002 1.3170833 3.3136292 -409.98934 0 74100 -409.98934 -409.98934 -1.2816124 -1.6628548 -1.0099575 -1.1720247 -409.98934 0 74200 -409.98934 -409.98934 0.081590487 -0.060685518 0.46528203 -0.15982505 -409.98934 0 74300 -409.98934 -409.98934 -0.24499328 -0.15692506 -0.31637089 -0.2616839 -409.98934 0 74400 -409.98934 -409.98934 0.024211835 0.082985071 0.014933457 -0.025283024 -409.98934 0 74500 -409.98934 -409.98934 0.016386166 0.033566873 0.01029832 0.0052933051 -409.98934 0 74600 -409.98934 -409.98934 2.2796063e-05 1.989344e-05 3.9354061e-06 4.4559342e-05 -409.98934 0 74700 -409.98934 -409.98934 -3.7493379e-06 -5.4201769e-06 -1.3093569e-05 7.2657321e-06 -409.98934 0 74729 -409.98934 -409.98934 -1.3959976e-06 -1.4423822e-06 -3.0856343e-06 3.4002363e-07 -409.98934 0 Loop time of 1.25362 on 1 procs for 1015 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.983910273 -409.989338287 -409.989338287 Force two-norm initial, final = 1.00377 2.97192e-09 Force max component initial, final = 0.902789 2.64464e-09 Final line search alpha, max atom move = 1 2.64464e-09 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.044 | 1.044 | 1.044 | 0.0 | 83.28 Neigh | 0.066296 | 0.066296 | 0.066296 | 0.0 | 5.29 Comm | 0.037017 | 0.037017 | 0.037017 | 0.0 | 2.95 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.02 Modify | 0.0010631 | 0.0010631 | 0.0010631 | 0.0 | 0.08 Other | | 0.105 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 Neighbor list builds = 126 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74729 -410.0803 -410.0803 -280.38665 244.7602 129.68696 -1215.6071 -410.0803 0 74800 -410.08692 -410.08692 -55.013029 -27.62232 -15.83958 -121.57719 -410.08692 0 74900 -410.0871 -410.0871 -5.8984273 -0.31500272 1.312007 -18.692286 -410.0871 0 75000 -410.08711 -410.08711 -2.4132625 -0.70389921 -0.39623981 -6.1396485 -410.08711 0 75100 -410.08712 -410.08712 -1.2150879 -2.7516832 -1.2157404 0.32215991 -410.08712 0 75200 -410.08712 -410.08712 0.12830572 0.42417262 0.059506569 -0.098762024 -410.08712 0 75300 -410.08712 -410.08712 -0.071619836 -0.20929372 -0.017100237 0.011534445 -410.08712 0 75400 -410.08712 -410.08712 2.6704728e-05 0.00024462549 0.00013800896 -0.00030252026 -410.08712 0 75500 -410.08712 -410.08712 8.6450528e-07 1.0467246e-06 8.6048397e-07 6.8630729e-07 -410.08712 0 75600 -410.08712 -410.08712 -3.7115894e-09 -6.3647769e-09 -2.0387032e-08 1.5617041e-08 -410.08712 0 75649 -410.08712 -410.08712 -1.0977329e-08 -3.1753404e-08 -2.0846282e-09 9.060449e-10 -410.08712 0 Loop time of 1.3135 on 1 procs for 920 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.080297328 -410.087117826 -410.087117826 Force two-norm initial, final = 1.11115 2.737e-11 Force max component initial, final = 1.04183 2.71994e-11 Final line search alpha, max atom move = 1 2.71994e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97376 | 0.97376 | 0.97376 | 0.0 | 74.13 Neigh | 0.19596 | 0.19596 | 0.19596 | 0.0 | 14.92 Comm | 0.044039 | 0.044039 | 0.044039 | 0.0 | 3.35 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.08 Other | | 0.09854 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 Neighbor list builds = 356 Dangerous builds = 318 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75649 -410.18168 -410.18168 -430.01115 -79.534251 128.4514 -1338.9506 -410.18168 0 75700 -410.18928 -410.18928 -46.327333 -46.829341 -18.05866 -74.093999 -410.18928 0 75800 -410.18963 -410.18963 -13.470726 -4.3685258 2.5782234 -38.621875 -410.18963 0 75900 -410.18967 -410.18967 -4.9864374 -0.73290822 -0.84951851 -13.376885 -410.18967 0 76000 -410.18968 -410.18968 2.0295264 2.762057 2.3991297 0.92739251 -410.18968 0 76100 -410.18968 -410.18968 -0.47994714 2.493805 -1.9851843 -1.9484621 -410.18968 0 76200 -410.18968 -410.18968 -0.19226689 -0.32558523 -0.060661736 -0.19055372 -410.18968 0 76300 -410.18968 -410.18968 -0.10044137 -0.05485107 -0.12344015 -0.12303288 -410.18968 0 76400 -410.18968 -410.18968 -0.03380179 -0.066480661 0.11874931 -0.15367402 -410.18968 0 76476 -410.18968 -410.18968 -0.0084827271 -0.0055051434 -0.0086555496 -0.011287488 -410.18968 0 Loop time of 1.1951 on 1 procs for 827 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.181684284 -410.189678812 -410.189678812 Force two-norm initial, final = 1.19951 1.36319e-05 Force max component initial, final = 1.14719 9.67258e-06 Final line search alpha, max atom move = 1 9.67258e-06 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87842 | 0.87842 | 0.87842 | 0.0 | 73.50 Neigh | 0.18514 | 0.18514 | 0.18514 | 0.0 | 15.49 Comm | 0.040774 | 0.040774 | 0.040774 | 0.0 | 3.41 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.07 Other | | 0.08967 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 Neighbor list builds = 334 Dangerous builds = 266 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76476 -410.28586 -410.28586 -470.22148 -278.86307 158.20676 -1290.0081 -410.28586 0 76500 -410.29285 -410.29285 -39.935401 120.82992 -100.53293 -140.10319 -410.29285 0 76600 -410.29357 -410.29357 9.221686 -9.6689473 -3.5411699 40.875175 -410.29357 0 76700 -410.29358 -410.29358 0.17733887 -0.42178211 0.93267307 0.021125658 -410.29358 0 76800 -410.29358 -410.29358 0.07687109 0.027198901 0.095030449 0.10838392 -410.29358 0 76900 -410.29358 -410.29358 -0.038619854 -0.064652995 -0.04678477 -0.0044217984 -410.29358 0 77000 -410.29358 -410.29358 -0.063478761 0.032472714 -0.072772768 -0.15013623 -410.29358 0 77100 -410.29358 -410.29358 -0.029819805 0.014045879 -0.052344776 -0.051160518 -410.29358 0 77200 -410.29358 -410.29358 0.016894127 0.011562204 0.037504041 0.0016161351 -410.29358 0 77300 -410.29358 -410.29358 -4.535143e-05 -7.2250332e-05 -3.258905e-05 -3.1214907e-05 -410.29358 0 77400 -410.29358 -410.29358 -5.7260557e-05 -9.4716851e-05 -4.1959539e-05 -3.5105281e-05 -410.29358 0 77500 -410.29358 -410.29358 -6.3941558e-06 -1.2916474e-05 1.2729893e-05 -1.8995886e-05 -410.29358 0 77588 -410.29358 -410.29358 -1.7377208e-07 6.7923389e-07 -9.8174785e-07 -2.1880229e-07 -410.29358 0 Loop time of 1.38839 on 1 procs for 1112 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.285861528 -410.293581685 -410.293581685 Force two-norm initial, final = 1.18375 1.04771e-09 Force max component initial, final = 1.1048 8.40316e-10 Final line search alpha, max atom move = 1 8.40316e-10 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1699 | 1.1699 | 1.1699 | 0.0 | 84.26 Neigh | 0.057944 | 0.057944 | 0.057944 | 0.0 | 4.17 Comm | 0.040988 | 0.040988 | 0.040988 | 0.0 | 2.95 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.02 Modify | 0.0012527 | 0.0012527 | 0.0012527 | 0.0 | 0.09 Other | | 0.1181 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22800 ave 22800 max 22800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22800 Ave neighs/atom = 196.552 Neighbor list builds = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77588 -410.3848 -410.3848 -395.81375 -262.00817 217.57131 -1143.0044 -410.3848 0 77600 -410.39002 -410.39002 21.860486 -96.483742 15.0718 146.9934 -410.39002 0 77700 -410.39096 -410.39096 7.1605127 4.7452404 8.7427954 7.9935022 -410.39096 0 77800 -410.39097 -410.39097 -0.65153207 -2.5278184 0.70255872 -0.12933648 -410.39097 0 77900 -410.39097 -410.39097 -0.35791636 0.050993578 -0.12624859 -0.99849407 -410.39097 0 78000 -410.39097 -410.39097 0.21681409 0.35741707 0.006286077 0.28673912 -410.39097 0 78100 -410.39097 -410.39097 0.087506428 0.015579804 0.074952478 0.171987 -410.39097 0 78200 -410.39097 -410.39097 0.03936149 0.0012351457 0.024317588 0.092531737 -410.39097 0 78211 -410.39097 -410.39097 -0.040100415 -0.0109036 -0.1043882 -0.005009441 -410.39097 0 Loop time of 0.793279 on 1 procs for 623 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.384800367 -410.390972062 -410.390972062 Force two-norm initial, final = 1.06283 9.2476e-05 Force max component initial, final = 0.978502 8.93186e-05 Final line search alpha, max atom move = 1 8.93186e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65596 | 0.65596 | 0.65596 | 0.0 | 82.69 Neigh | 0.046032 | 0.046032 | 0.046032 | 0.0 | 5.80 Comm | 0.023664 | 0.023664 | 0.023664 | 0.0 | 2.98 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.09 Other | | 0.06674 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22824 ave 22824 max 22824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22824 Ave neighs/atom = 196.759 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78211 -410.4691 -410.4691 -308.86868 -276.55835 282.45321 -932.50089 -410.4691 0 78300 -410.47327 -410.47327 15.858262 -22.404947 0.44973935 69.529993 -410.47327 0 78400 -410.47331 -410.47331 2.7960355 4.4273419 3.5617536 0.39901086 -410.47331 0 78500 -410.47332 -410.47332 -1.8451138 -1.7387872 -1.9111517 -1.8854024 -410.47332 0 78600 -410.47332 -410.47332 0.3142576 0.5314414 0.52496937 -0.11363796 -410.47332 0 78700 -410.47332 -410.47332 0.28387233 -0.057979897 0.67527147 0.23432542 -410.47332 0 78800 -410.47332 -410.47332 0.0024441972 0.015814319 -0.0073300956 -0.0011516311 -410.47332 0 78900 -410.47332 -410.47332 0.00024679009 -0.0026061968 0.0013725784 0.0019739887 -410.47332 0 79000 -410.47332 -410.47332 2.7602954e-07 4.3813891e-06 -2.377842e-06 -1.1754586e-06 -410.47332 0 79100 -410.47332 -410.47332 1.6762821e-09 -9.881364e-08 -2.1973003e-07 3.2357252e-07 -410.47332 0 79200 -410.47332 -410.47332 1.1020642e-09 -1.4560275e-09 4.2367244e-09 5.2549573e-10 -410.47332 0 79213 -410.47332 -410.47332 -2.7444669e-09 -3.5285931e-09 -8.9699808e-10 -3.8078096e-09 -410.47332 0 Loop time of 1.32447 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 = -410.469099919 -410.473316695 -410.473316695 Force two-norm initial, final = 0.901049 6.70415e-12 Force max component initial, final = 0.798057 3.25948e-12 Final line search alpha, max atom move = 1 3.25948e-12 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0491 | 1.0491 | 1.0491 | 0.0 | 79.21 Neigh | 0.1266 | 0.1266 | 0.1266 | 0.0 | 9.56 Comm | 0.041651 | 0.041651 | 0.041651 | 0.0 | 3.14 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Modify | 0.0011628 | 0.0011628 | 0.0011628 | 0.0 | 0.09 Other | | 0.1057 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 Neighbor list builds = 224 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79213 -410.53144 -410.53144 -208.04427 -303.98661 348.97449 -669.12069 -410.53144 0 79300 -410.53363 -410.53363 37.472244 45.136984 62.089231 5.1905184 -410.53363 0 79400 -410.53372 -410.53372 22.768882 25.829909 40.980036 1.4966998 -410.53372 0 79500 -410.53375 -410.53375 7.9571545 8.7030552 14.29767 0.87073856 -410.53375 0 79600 -410.53376 -410.53376 -6.9185928 -5.7097227 -1.8874417 -13.158614 -410.53376 0 79700 -410.53376 -410.53376 -0.39994173 -0.27759787 -0.070949483 -0.85127784 -410.53376 0 79800 -410.53376 -410.53376 -0.83128125 -0.6271286 -0.30523482 -1.5614803 -410.53376 0 79900 -410.53376 -410.53376 -0.91994354 -0.59627076 0.02782587 -2.1913857 -410.53376 0 80000 -410.53376 -410.53376 0.31640949 0.34597355 0.53184344 0.071411483 -410.53376 0 80100 -410.53376 -410.53376 0.016758118 0.070766396 0.22544984 -0.24594188 -410.53376 0 80200 -410.53376 -410.53376 -0.014387328 -0.023475984 -0.053048933 0.033362933 -410.53376 0 80253 -410.53376 -410.53376 0.0019606424 0.0019547624 0.0039337649 -6.6000921e-06 -410.53376 0 Loop time of 1.57325 on 1 procs for 1040 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.53144373 -410.533762705 -410.533762705 Force two-norm initial, final = 0.719013 6.24924e-06 Force max component initial, final = 0.572529 3.36433e-06 Final line search alpha, max atom move = 1 3.36433e-06 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0753 | 1.0753 | 1.0753 | 0.0 | 68.35 Neigh | 0.32906 | 0.32906 | 0.32906 | 0.0 | 20.92 Comm | 0.057501 | 0.057501 | 0.057501 | 0.0 | 3.65 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.02 Modify | 0.0011613 | 0.0011613 | 0.0011613 | 0.0 | 0.07 Other | | 0.11 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22636 ave 22636 max 22636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22636 Ave neighs/atom = 195.138 Neighbor list builds = 594 Dangerous builds = 551 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80253 -410.56781 -410.56781 -123.68329 -342.04236 371.97301 -400.98052 -410.56781 0 80300 -410.56868 -410.56868 3.2119914 4.686671 0.79691092 4.1523923 -410.56868 0 80400 -410.56871 -410.56871 -0.076500277 0.48095955 0.015310599 -0.72577098 -410.56871 0 80500 -410.56871 -410.56871 -0.14044473 -0.19010561 -0.096377355 -0.13485124 -410.56871 0 80600 -410.56871 -410.56871 -0.018773969 -0.017383279 -0.014535573 -0.024403056 -410.56871 0 80700 -410.56871 -410.56871 0.00090926416 -0.0029980638 0.0036120007 0.0021138556 -410.56871 0 80800 -410.56871 -410.56871 -0.0053185338 -0.0026643502 -0.0079801175 -0.0053111338 -410.56871 0 80900 -410.56871 -410.56871 -9.4525753e-06 -1.2168586e-05 -6.4371321e-06 -9.7520076e-06 -410.56871 0 81000 -410.56871 -410.56871 3.8564714e-07 1.1231151e-06 -2.9772243e-07 3.3154875e-07 -410.56871 0 81100 -410.56871 -410.56871 1.5046897e-08 -1.2166515e-08 8.2952676e-09 4.9011939e-08 -410.56871 0 81200 -410.56871 -410.56871 -2.2946996e-09 -2.2879171e-09 -4.6567595e-09 6.057796e-11 -410.56871 0 81232 -410.56871 -410.56871 -1.457675e-09 -1.6106141e-09 -4.0024173e-09 1.2400065e-09 -410.56871 0 Loop time of 1.20547 on 1 procs for 979 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.567813981 -410.568709799 -410.568709799 Force two-norm initial, final = 0.562082 4.05304e-12 Force max component initial, final = 0.343041 3.42267e-12 Final line search alpha, max atom move = 1 3.42267e-12 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0331 | 1.0331 | 1.0331 | 0.0 | 85.70 Neigh | 0.030284 | 0.030284 | 0.030284 | 0.0 | 2.51 Comm | 0.034532 | 0.034532 | 0.034532 | 0.0 | 2.86 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.0010617 | 0.0010617 | 0.0010617 | 0.0 | 0.09 Other | | 0.1063 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22640 ave 22640 max 22640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22640 Ave neighs/atom = 195.172 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 : 81232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81232 -410.57842 -410.57842 -17.239641 -350.49875 404.36114 -105.58131 -410.57842 0 81300 -410.57861 -410.57861 5.7815814 2.9911117 3.9547567 10.398876 -410.57861 0 81400 -410.57861 -410.57861 0.28099269 0.23840444 0.26447754 0.34009608 -410.57861 0 81500 -410.57861 -410.57861 0.005709612 0.0069081384 -0.01080806 0.021028757 -410.57861 0 81600 -410.57861 -410.57861 -0.04230091 0.13964881 -0.080612108 -0.18593943 -410.57861 0 81700 -410.57861 -410.57861 -0.0025096168 -0.0027999176 -0.0027202068 -0.0020087262 -410.57861 0 81800 -410.57861 -410.57861 -6.9569561e-06 0.00051952045 -0.00024901013 -0.00029138119 -410.57861 0 81900 -410.57861 -410.57861 -5.8172418e-06 7.7898747e-07 -6.2983619e-06 -1.1932351e-05 -410.57861 0 82000 -410.57861 -410.57861 5.8123553e-08 7.2273852e-08 8.7320447e-08 1.477636e-08 -410.57861 0 82092 -410.57861 -410.57861 5.9288655e-09 -1.8349732e-09 7.1670811e-09 1.2454489e-08 -410.57861 0 Loop time of 1.0322 on 1 procs for 860 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.578420248 -410.578612665 -410.578612665 Force two-norm initial, final = 0.467879 1.30729e-11 Force max component initial, final = 0.345896 1.06543e-11 Final line search alpha, max atom move = 1 1.06543e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9004 | 0.9004 | 0.9004 | 0.0 | 87.23 Neigh | 0.011156 | 0.011156 | 0.011156 | 0.0 | 1.08 Comm | 0.028662 | 0.028662 | 0.028662 | 0.0 | 2.78 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00096154 | 0.00096154 | 0.00096154 | 0.0 | 0.09 Other | | 0.09086 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22640 ave 22640 max 22640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22640 Ave neighs/atom = 195.172 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 : 82092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82092 -410.56751 -410.56751 24.212443 -5.1598103 -44.16895 121.96609 -410.56751 0 82100 -410.56756 -410.56756 -18.317788 -43.488332 -19.514008 8.0489766 -410.56756 0 82200 -410.56758 -410.56758 0.1056101 0.052427772 -0.14963048 0.41403301 -410.56758 0 82300 -410.56758 -410.56758 -0.010424225 0.0041833705 0.079308314 -0.11476436 -410.56758 0 82359 -410.56758 -410.56758 -0.062332526 -0.052448262 -0.1000439 -0.034505414 -410.56758 0 Loop time of 0.321615 on 1 procs for 267 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 = -410.567507231 -410.567579756 -410.567579756 Force two-norm initial, final = 0.115597 0.000112963 Force max component initial, final = 0.104331 8.55835e-05 Final line search alpha, max atom move = 1 8.55835e-05 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.273 | 0.273 | 0.273 | 0.0 | 84.88 Neigh | 0.011372 | 0.011372 | 0.011372 | 0.0 | 3.54 Comm | 0.0092094 | 0.0092094 | 0.0092094 | 0.0 | 2.86 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.02 Modify | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.09 Other | | 0.02769 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22648 ave 22648 max 22648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22648 Ave neighs/atom = 195.241 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 : 82359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82359 -410.55369 -410.55369 51.226309 -432.25345 425.67236 160.26002 -410.55369 0 82400 -410.55396 -410.55396 -1.1202994 -0.66503478 -4.5058266 1.8099631 -410.55396 0 82500 -410.55396 -410.55396 -1.1765509 0.63223869 -2.6600766 -1.5018147 -410.55396 0 82600 -410.55396 -410.55396 -0.26409597 -0.15356049 -0.35974775 -0.27897968 -410.55396 0 82700 -410.55396 -410.55396 0.014078914 0.030125652 0.074013568 -0.061902478 -410.55396 0 82800 -410.55396 -410.55396 0.075974125 0.058989363 0.08718005 0.081752961 -410.55396 0 82861 -410.55396 -410.55396 -0.0010570694 -0.0098001908 0.0076066829 -0.00097770033 -410.55396 0 Loop time of 0.624215 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 = -410.553691642 -410.553962112 -410.553962112 Force two-norm initial, final = 0.538667 1.0717e-05 Force max component initial, final = 0.369759 8.38688e-06 Final line search alpha, max atom move = 1 8.38688e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54069 | 0.54069 | 0.54069 | 0.0 | 86.62 Neigh | 0.011345 | 0.011345 | 0.011345 | 0.0 | 1.82 Comm | 0.017408 | 0.017408 | 0.017408 | 0.0 | 2.79 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.09 Other | | 0.0541 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 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 : 82861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82861 -410.52375 -410.52375 94.426377 -450.33993 396.09163 337.52743 -410.52375 0 82900 -410.52438 -410.52438 6.3612563 4.7956626 -0.12693975 14.415046 -410.52438 0 83000 -410.52441 -410.52441 -1.722571 -0.018981439 -3.6136147 -1.5351169 -410.52441 0 83100 -410.52441 -410.52441 0.1258807 0.06933261 0.16524739 0.1430621 -410.52441 0 83200 -410.52441 -410.52441 0.12278612 -0.043268949 0.18060045 0.23102686 -410.52441 0 83242 -410.52441 -410.52441 0.0043284708 -0.052373292 0.025778943 0.039579761 -410.52441 0 Loop time of 0.474119 on 1 procs for 381 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.523753423 -410.52440938 -410.52440938 Force two-norm initial, final = 0.59518 6.2265e-05 Force max component initial, final = 0.385244 4.48241e-05 Final line search alpha, max atom move = 1 4.48241e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4072 | 0.4072 | 0.4072 | 0.0 | 85.89 Neigh | 0.012277 | 0.012277 | 0.012277 | 0.0 | 2.59 Comm | 0.013325 | 0.013325 | 0.013325 | 0.0 | 2.81 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.09 Other | | 0.04082 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22880 ave 22880 max 22880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22880 Ave neighs/atom = 197.241 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 : 83242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83242 -410.485 -410.485 136.64905 -393.89965 365.7137 438.13311 -410.485 0 83300 -410.48592 -410.48592 -1.062438 -5.7803279 2.1641411 0.42887284 -410.48592 0 83400 -410.48594 -410.48594 1.5404983 -0.91873175 5.4304609 0.10976587 -410.48594 0 83500 -410.48594 -410.48594 -0.53304426 -0.81490486 0.075143941 -0.85937186 -410.48594 0 83600 -410.48594 -410.48594 -0.036141429 -0.044223258 -0.048652033 -0.015548996 -410.48594 0 83700 -410.48594 -410.48594 0.0041214069 -0.020172298 0.0055284817 0.027008036 -410.48594 0 83800 -410.48594 -410.48594 0.00014225606 -3.1794178e-05 1.5141727e-05 0.00044342062 -410.48594 0 83834 -410.48594 -410.48594 0.0004540255 0.00033289214 0.0015393295 -0.00051014515 -410.48594 0 Loop time of 0.732771 on 1 procs for 592 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.484997696 -410.485937083 -410.485937083 Force two-norm initial, final = 0.603762 1.58622e-06 Force max component initial, final = 0.374828 1.31672e-06 Final line search alpha, max atom move = 1 1.31672e-06 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63294 | 0.63294 | 0.63294 | 0.0 | 86.38 Neigh | 0.015023 | 0.015023 | 0.015023 | 0.0 | 2.05 Comm | 0.020416 | 0.020416 | 0.020416 | 0.0 | 2.79 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.10 Other | | 0.06352 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22892 ave 22892 max 22892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22892 Ave neighs/atom = 197.345 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 : 83834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83834 -410.44381 -410.44381 168.69764 -309.04264 342.42124 472.71432 -410.44381 0 83900 -410.4448 -410.4448 11.842207 -6.4318304 27.062623 14.89583 -410.4448 0 84000 -410.44481 -410.44481 -0.24262384 0.011460184 -0.32404022 -0.41529148 -410.44481 0 84100 -410.44481 -410.44481 0.035980115 0.3466312 -0.20640023 -0.032290625 -410.44481 0 84136 -410.44481 -410.44481 -0.013258598 -0.00036536888 -0.021792734 -0.017617691 -410.44481 0 Loop time of 0.384756 on 1 procs for 302 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.443812 -410.44480811 -410.44480811 Force two-norm initial, final = 0.577555 2.94465e-05 Force max component initial, final = 0.40445 1.86441e-05 Final line search alpha, max atom move = 1 1.86441e-05 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32118 | 0.32118 | 0.32118 | 0.0 | 83.48 Neigh | 0.020045 | 0.020045 | 0.020045 | 0.0 | 5.21 Comm | 0.01132 | 0.01132 | 0.01132 | 0.0 | 2.94 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.08 Other | | 0.03183 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22900 ave 22900 max 22900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22900 Ave neighs/atom = 197.414 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 : 84136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84136 -410.40526 -410.40526 189.03703 -207.74224 310.30012 464.55322 -410.40526 0 84200 -410.40613 -410.40613 4.8012233 6.0936332 3.8132586 4.496778 -410.40613 0 84300 -410.40614 -410.40614 2.8125215 5.2010346 -1.5544945 4.7910242 -410.40614 0 84400 -410.40614 -410.40614 0.32479188 0.61455602 0.25556825 0.10425136 -410.40614 0 84500 -410.40614 -410.40614 -0.060831091 -0.086775769 -0.11476079 0.019043282 -410.40614 0 84600 -410.40614 -410.40614 -0.0010607634 0.029908006 0.03299031 -0.066080606 -410.40614 0 84700 -410.40614 -410.40614 0.0095030268 0.0039525852 0.0096485719 0.014907923 -410.40614 0 84800 -410.40614 -410.40614 0.001963533 -0.0070166539 0.0062887215 0.0066185315 -410.40614 0 84900 -410.40614 -410.40614 0.00011919986 0.00011489067 0.00012510426 0.00011760464 -410.40614 0 85000 -410.40614 -410.40614 -6.136579e-07 -1.0458258e-06 -3.2583684e-07 -4.6931111e-07 -410.40614 0 85099 -410.40614 -410.40614 2.8262258e-09 3.3928829e-09 1.5455852e-09 3.5402094e-09 -410.40614 0 Loop time of 1.21908 on 1 procs for 963 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.405258239 -410.406142367 -410.406142367 Force two-norm initial, final = 0.52215 5.91945e-12 Force max component initial, final = 0.397512 3.02914e-12 Final line search alpha, max atom move = 1 3.02914e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0606 | 1.0606 | 1.0606 | 0.0 | 87.00 Neigh | 0.015925 | 0.015925 | 0.015925 | 0.0 | 1.31 Comm | 0.033755 | 0.033755 | 0.033755 | 0.0 | 2.77 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.0011158 | 0.0011158 | 0.0011158 | 0.0 | 0.09 Other | | 0.1075 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22888 ave 22888 max 22888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22888 Ave neighs/atom = 197.31 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 : 85099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85099 -410.37317 -410.37317 199.61567 -93.821379 273.87826 418.79012 -410.37317 0 85100 -410.37321 -410.37321 -121.3098 -262.60551 -58.971912 -42.351971 -410.37321 0 85200 -410.37382 -410.37382 0.51981022 -0.63120016 3.6271166 -1.4364858 -410.37382 0 85300 -410.37382 -410.37382 -0.35317817 -0.58819487 -0.47453928 0.0031996412 -410.37382 0 85400 -410.37382 -410.37382 0.10300224 0.17936361 0.14750424 -0.017861133 -410.37382 0 85500 -410.37382 -410.37382 -0.0027578352 -0.0053009858 0.00045565597 -0.0034281758 -410.37382 0 85570 -410.37382 -410.37382 -0.0034923037 -0.0045771147 0.00051354067 -0.0064133371 -410.37382 0 Loop time of 0.590511 on 1 procs for 471 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.373166801 -410.373816352 -410.373816352 Force two-norm initial, final = 0.445674 6.9838e-06 Force max component initial, final = 0.358399 5.48844e-06 Final line search alpha, max atom move = 1 5.48844e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50591 | 0.50591 | 0.50591 | 0.0 | 85.67 Neigh | 0.016911 | 0.016911 | 0.016911 | 0.0 | 2.86 Comm | 0.016653 | 0.016653 | 0.016653 | 0.0 | 2.82 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.09 Other | | 0.05043 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22892 ave 22892 max 22892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22892 Ave neighs/atom = 197.345 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 : 85570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85570 -410.35049 -410.35049 175.13906 -17.929158 204.31393 339.03241 -410.35049 0 85600 -410.35083 -410.35083 -22.715331 8.4009754 -41.006396 -35.540571 -410.35083 0 85700 -410.35086 -410.35086 0.10297809 0.9619622 -0.73468437 0.081656453 -410.35086 0 85800 -410.35086 -410.35086 0.68217902 -0.52540151 0.41857653 2.1533621 -410.35086 0 85900 -410.35086 -410.35086 0.09688259 0.075459905 0.096596362 0.1185915 -410.35086 0 86000 -410.35086 -410.35086 0.00053806198 -0.0043567511 0.0046991285 0.0012718085 -410.35086 0 86100 -410.35086 -410.35086 9.0204187e-05 0.00015223401 3.2193816e-05 8.6184739e-05 -410.35086 0 86200 -410.35086 -410.35086 -7.7904105e-08 -9.9703832e-07 -2.7976437e-07 1.0430904e-06 -410.35086 0 86240 -410.35086 -410.35086 -5.2486665e-07 3.2684198e-08 -6.3006916e-07 -9.77215e-07 -410.35086 0 Loop time of 0.831611 on 1 procs for 670 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.350491845 -410.35085699 -410.35085699 Force two-norm initial, final = 0.345567 1.02643e-09 Force max component initial, final = 0.290184 8.3642e-10 Final line search alpha, max atom move = 1 8.3642e-10 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71238 | 0.71238 | 0.71238 | 0.0 | 85.66 Neigh | 0.024093 | 0.024093 | 0.024093 | 0.0 | 2.90 Comm | 0.023411 | 0.023411 | 0.023411 | 0.0 | 2.82 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.09 Other | | 0.07086 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22872 ave 22872 max 22872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22872 Ave neighs/atom = 197.172 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 : 86240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86240 -410.33941 -410.33941 166.97209 93.982853 152.60106 254.33238 -410.33941 0 86300 -410.33956 -410.33956 -1.0265565 -1.102312 -1.3580792 -0.61927846 -410.33956 0 86400 -410.33956 -410.33956 -0.51745134 -0.29984586 -0.55079383 -0.70171432 -410.33956 0 86500 -410.33956 -410.33956 -0.0094153732 -0.0076183723 -0.014161332 -0.0064664157 -410.33956 0 86600 -410.33956 -410.33956 -0.13225284 -0.12961324 -0.14303927 -0.124106 -410.33956 0 86700 -410.33956 -410.33956 -0.000341907 -0.0073856506 0.0040194961 0.0023404336 -410.33956 0 86800 -410.33956 -410.33956 -5.4018536e-05 3.6769006e-05 -4.1432917e-05 -0.0001573917 -410.33956 0 86900 -410.33956 -410.33956 -2.3972174e-06 7.2562558e-07 -1.0585404e-06 -6.8587373e-06 -410.33956 0 86939 -410.33956 -410.33956 8.4222225e-07 3.1174983e-07 1.0964998e-06 1.1184171e-06 -410.33956 0 Loop time of 0.833347 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 = -410.33940519 -410.339564556 -410.339564556 Force two-norm initial, final = 0.269039 2.2961e-09 Force max component initial, final = 0.217715 9.57436e-10 Final line search alpha, max atom move = 1 9.57436e-10 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72081 | 0.72081 | 0.72081 | 0.0 | 86.50 Neigh | 0.016939 | 0.016939 | 0.016939 | 0.0 | 2.03 Comm | 0.02313 | 0.02313 | 0.02313 | 0.0 | 2.78 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.09 Other | | 0.07159 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22860 ave 22860 max 22860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22860 Ave neighs/atom = 197.069 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 : 86939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86939 -410.34043 -410.34043 115.03495 144.78039 51.2061 149.11837 -410.34043 0 87000 -410.34047 -410.34047 -1.1493726 -0.81114325 -0.14510205 -2.4918724 -410.34047 0 87100 -410.34047 -410.34047 -0.12504074 0.064345381 -0.21281489 -0.22665272 -410.34047 0 87200 -410.34047 -410.34047 -0.044149054 -0.046017404 -0.12702673 0.040596969 -410.34047 0 87300 -410.34047 -410.34047 0.2506094 0.31369037 0.30939455 0.12874328 -410.34047 0 87400 -410.34047 -410.34047 -0.018062327 -0.047633564 -0.021755226 0.01520181 -410.34047 0 87500 -410.34047 -410.34047 -0.012493032 -0.047838887 0.0065967799 0.0037630124 -410.34047 0 87600 -410.34047 -410.34047 -0.0084292704 -0.026792443 -0.014317956 0.015822588 -410.34047 0 87615 -410.34047 -410.34047 0.020897235 0.021292344 0.029078719 0.012320644 -410.34047 0 Loop time of 0.843062 on 1 procs for 676 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.340428673 -410.340472905 -410.340472905 Force two-norm initial, final = 0.184038 3.64625e-05 Force max component initial, final = 0.127665 2.4898e-05 Final line search alpha, max atom move = 1 2.4898e-05 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73838 | 0.73838 | 0.73838 | 0.0 | 87.58 Neigh | 0.0075562 | 0.0075562 | 0.0075562 | 0.0 | 0.90 Comm | 0.022887 | 0.022887 | 0.022887 | 0.0 | 2.71 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.09 Other | | 0.07332 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22868 ave 22868 max 22868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22868 Ave neighs/atom = 197.138 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 : 87615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87615 -410.35299 -410.35299 62.17767 206.2225 -31.351013 11.661521 -410.35299 0 87700 -410.35307 -410.35307 -11.721741 -8.6599975 -13.621893 -12.883332 -410.35307 0 87800 -410.35307 -410.35307 -0.37478894 -0.87484229 -0.54031725 0.29079273 -410.35307 0 87900 -410.35307 -410.35307 -0.0039506133 -0.010929777 -0.0077100112 0.0067879489 -410.35307 0 88000 -410.35307 -410.35307 -0.00018424452 0.0033723735 -0.0030575676 -0.00086753949 -410.35307 0 88100 -410.35307 -410.35307 -9.6766273e-06 8.3091816e-06 -2.5384533e-05 -1.1954531e-05 -410.35307 0 88157 -410.35307 -410.35307 2.8805046e-06 4.2088729e-06 3.2938156e-06 1.1388252e-06 -410.35307 0 Loop time of 0.621855 on 1 procs for 542 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.352988431 -410.353066128 -410.353066128 Force two-norm initial, final = 0.182706 4.69581e-09 Force max component initial, final = 0.176569 3.60337e-09 Final line search alpha, max atom move = 1 3.60337e-09 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54546 | 0.54546 | 0.54546 | 0.0 | 87.71 Neigh | 0.0072794 | 0.0072794 | 0.0072794 | 0.0 | 1.17 Comm | 0.016799 | 0.016799 | 0.016799 | 0.0 | 2.70 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.09 Other | | 0.05165 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22896 ave 22896 max 22896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22896 Ave neighs/atom = 197.379 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 : 88157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88157 -410.37501 -410.37501 -37.904022 201.97024 -144.94864 -170.73367 -410.37501 0 88200 -410.37528 -410.37528 2.4148155 -0.68856383 -0.39138456 8.324395 -410.37528 0 88300 -410.37529 -410.37529 -1.2499269 1.3080785 0.52719384 -5.5850529 -410.37529 0 88400 -410.37529 -410.37529 0.031420618 0.47690563 0.4104561 -0.79309988 -410.37529 0 88500 -410.3753 -410.3753 0.17417002 -0.22711682 0.44801864 0.30160823 -410.3753 0 88600 -410.3753 -410.3753 -0.005779785 -0.0059628767 -0.0063598553 -0.0050166231 -410.3753 0 88691 -410.3753 -410.3753 0.0049511962 0.0024689661 0.0093718596 0.0030127631 -410.3753 0 Loop time of 0.684805 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 = -410.375011078 -410.375295211 -410.375295211 Force two-norm initial, final = 0.26703 8.71957e-06 Force max component initial, final = 0.172935 8.02514e-06 Final line search alpha, max atom move = 1 8.02514e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5803 | 0.5803 | 0.5803 | 0.0 | 84.74 Neigh | 0.026837 | 0.026837 | 0.026837 | 0.0 | 3.92 Comm | 0.019606 | 0.019606 | 0.019606 | 0.0 | 2.86 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.09 Other | | 0.05735 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22908 ave 22908 max 22908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22908 Ave neighs/atom = 197.483 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 : 88691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88691 -410.40344 -410.40344 -81.880224 252.14324 -212.40553 -285.37838 -410.40344 0 88700 -410.40386 -410.40386 -61.808723 -81.15804 -28.19495 -76.073179 -410.40386 0 88800 -410.40398 -410.40398 -5.3323645 0.92605036 -2.8924824 -14.030662 -410.40398 0 88900 -410.40398 -410.40398 -0.2692764 1.2538558 0.1353124 -2.1969974 -410.40398 0 89000 -410.40398 -410.40398 -0.12337918 -0.16180135 0.013096986 -0.22143318 -410.40398 0 89100 -410.40398 -410.40398 -0.022848676 0.0091694674 -0.024231066 -0.05348443 -410.40398 0 89200 -410.40398 -410.40398 0.0059037579 -0.0061869304 0.0025490195 0.021349185 -410.40398 0 89300 -410.40398 -410.40398 -0.010864633 -0.012954778 -0.0086302901 -0.01100883 -410.40398 0 89400 -410.40398 -410.40398 -0.00076871261 -0.013155653 0.0023810512 0.0084684639 -410.40398 0 89412 -410.40398 -410.40398 -0.0057349017 -0.0065609296 -0.0031984978 -0.0074452777 -410.40398 0 Loop time of 0.927516 on 1 procs for 721 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.403440579 -410.403982813 -410.403982813 Force two-norm initial, final = 0.384014 9.19007e-06 Force max component initial, final = 0.244345 6.37519e-06 Final line search alpha, max atom move = 1 6.37519e-06 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79102 | 0.79102 | 0.79102 | 0.0 | 85.28 Neigh | 0.030759 | 0.030759 | 0.030759 | 0.0 | 3.32 Comm | 0.025917 | 0.025917 | 0.025917 | 0.0 | 2.79 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.09 Other | | 0.07883 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22900 ave 22900 max 22900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22900 Ave neighs/atom = 197.414 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 : 89412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89412 -410.43468 -410.43468 -88.838827 317.10512 -251.92927 -331.69233 -410.43468 0 89500 -410.43538 -410.43538 -2.8960148 -1.7473609 -6.4758371 -0.46484649 -410.43538 0 89600 -410.43539 -410.43539 0.59947476 0.92328461 0.12472522 0.75041444 -410.43539 0 89700 -410.43539 -410.43539 0.056526378 0.02804535 0.09656391 0.044969875 -410.43539 0 89800 -410.43539 -410.43539 0.0013368593 0.0043092814 -0.011712218 0.011413514 -410.43539 0 89900 -410.43539 -410.43539 2.4965368e-05 2.8265912e-05 2.4508503e-05 2.212169e-05 -410.43539 0 90000 -410.43539 -410.43539 3.668747e-07 2.087861e-07 4.4744972e-07 4.4438829e-07 -410.43539 0 90100 -410.43539 -410.43539 3.0833259e-08 1.0988146e-07 -1.135397e-07 9.6158014e-08 -410.43539 0 90200 -410.43539 -410.43539 -7.0663789e-09 -8.5526568e-09 -5.3167437e-09 -7.329736e-09 -410.43539 0 90300 -410.43539 -410.43539 5.0799391e-09 -2.6883599e-09 9.8587913e-09 8.0693858e-09 -410.43539 0 90350 -410.43539 -410.43539 7.7149075e-10 -2.9322163e-10 5.7624818e-10 2.0314457e-09 -410.43539 0 Loop time of 1.1563 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 = -410.434675258 -410.43538968 -410.43538968 Force two-norm initial, final = 0.459325 2.39035e-12 Force max component initial, final = 0.283982 1.7394e-12 Final line search alpha, max atom move = 1 1.7394e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0026 | 1.0026 | 1.0026 | 0.0 | 86.71 Neigh | 0.02123 | 0.02123 | 0.02123 | 0.0 | 1.84 Comm | 0.031984 | 0.031984 | 0.031984 | 0.0 | 2.77 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.001009 | 0.001009 | 0.001009 | 0.0 | 0.09 Other | | 0.09926 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22904 ave 22904 max 22904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22904 Ave neighs/atom = 197.448 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 : 90350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90350 -410.46514 -410.46514 -115.85074 324.93526 -293.17515 -379.31233 -410.46514 0 90400 -410.46593 -410.46593 -18.679077 -27.46724 -12.565194 -16.004798 -410.46593 0 90500 -410.46596 -410.46596 -0.1906044 -0.053842851 -0.31759362 -0.20037674 -410.46596 0 90600 -410.46596 -410.46596 0.15748447 0.40068376 -0.37719715 0.44896681 -410.46596 0 90700 -410.46596 -410.46596 0.017330221 0.0033387022 0.027382085 0.021269877 -410.46596 0 90800 -410.46596 -410.46596 0.00026141969 0.00031697429 0.0002060291 0.00026125569 -410.46596 0 90817 -410.46596 -410.46596 -0.0013665286 -0.001222656 -0.0019287707 -0.000948159 -410.46596 0 Loop time of 0.596829 on 1 procs for 467 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.465139547 -410.465957937 -410.465957937 Force two-norm initial, final = 0.506235 2.14044e-06 Force max component initial, final = 0.32473 1.65141e-06 Final line search alpha, max atom move = 1 1.65141e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50477 | 0.50477 | 0.50477 | 0.0 | 84.57 Neigh | 0.024657 | 0.024657 | 0.024657 | 0.0 | 4.13 Comm | 0.017004 | 0.017004 | 0.017004 | 0.0 | 2.85 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.09 Other | | 0.04978 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22916 ave 22916 max 22916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22916 Ave neighs/atom = 197.552 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 : 90817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90817 -410.49095 -410.49095 -123.54246 330.90175 -341.69871 -359.83041 -410.49095 0 90900 -410.49163 -410.49163 -2.9469392 -1.7218188 -6.3791526 -0.73984619 -410.49163 0 91000 -410.49163 -410.49163 -0.68763567 -2.0453508 -0.70892083 0.69136465 -410.49163 0 91100 -410.49163 -410.49163 -0.055879904 0.014441699 0.023090556 -0.20517197 -410.49163 0 91200 -410.49163 -410.49163 0.056399084 0.044750989 0.079063744 0.045382519 -410.49163 0 91300 -410.49163 -410.49163 0.0080205851 0.005492299 0.011961662 0.0066077939 -410.49163 0 91354 -410.49163 -410.49163 0.00096494451 -0.00096497523 0.0036484977 0.00021131107 -410.49163 0 Loop time of 0.697706 on 1 procs for 537 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.490952275 -410.491631857 -410.491631857 Force two-norm initial, final = 0.518155 5.28201e-06 Force max component initial, final = 0.308023 3.12366e-06 Final line search alpha, max atom move = 1 3.12366e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59302 | 0.59302 | 0.59302 | 0.0 | 85.00 Neigh | 0.024339 | 0.024339 | 0.024339 | 0.0 | 3.49 Comm | 0.019762 | 0.019762 | 0.019762 | 0.0 | 2.83 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.09 Other | | 0.05987 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22676 ave 22676 max 22676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22676 Ave neighs/atom = 195.483 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 : 91354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91354 -410.50614 -410.50614 -71.259223 363.86894 -373.2842 -204.36241 -410.50614 0 91400 -410.50645 -410.50645 4.6553709 4.8877755 7.2088095 1.8695276 -410.50645 0 91500 -410.50646 -410.50646 -2.1399505 -2.5317464 -2.8990461 -0.98905899 -410.50646 0 91600 -410.50646 -410.50646 -0.034339343 -0.11452822 0.055731962 -0.044221771 -410.50646 0 91700 -410.50646 -410.50646 -0.05742075 -0.33573995 0.19763948 -0.034161783 -410.50646 0 91800 -410.50646 -410.50646 -0.013731059 -0.018272997 0.0095827786 -0.032502959 -410.50646 0 91900 -410.50646 -410.50646 -0.029601829 -0.027889147 -0.078951628 0.018035289 -410.50646 0 91940 -410.50646 -410.50646 -0.0097655972 -0.017992269 -0.006002857 -0.0053016653 -410.50646 0 Loop time of 0.724799 on 1 procs for 586 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.506143601 -410.506459506 -410.506459506 Force two-norm initial, final = 0.482199 1.82664e-05 Force max component initial, final = 0.319509 1.53941e-05 Final line search alpha, max atom move = 1 1.53941e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63197 | 0.63197 | 0.63197 | 0.0 | 87.19 Neigh | 0.0092402 | 0.0092402 | 0.0092402 | 0.0 | 1.27 Comm | 0.019963 | 0.019963 | 0.019963 | 0.0 | 2.75 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.09 Other | | 0.06286 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22661 ave 22661 max 22661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22661 Ave neighs/atom = 195.353 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 : 91940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91940 -410.50475 -410.50475 -5.0839925 316.16507 -352.47179 21.054745 -410.50475 0 92000 -410.50486 -410.50486 1.0373123 1.3606201 0.70750391 1.043813 -410.50486 0 92100 -410.50486 -410.50486 0.78160705 1.2018317 -1.2828725 2.425862 -410.50486 0 92200 -410.50486 -410.50486 -0.57312657 -0.90816042 -0.2769554 -0.5342639 -410.50486 0 92300 -410.50486 -410.50486 0.24962208 0.27115114 -0.25857865 0.73629376 -410.50486 0 92400 -410.50486 -410.50486 0.058879198 0.12486922 0.0012961696 0.050472199 -410.50486 0 92500 -410.50486 -410.50486 0.029008227 0.0068715663 0.061456926 0.018696188 -410.50486 0 92598 -410.50486 -410.50486 0.016112859 0.008156116 0.039285273 0.00089718707 -410.50486 0 Loop time of 0.821393 on 1 procs for 658 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.504746677 -410.504861445 -410.504861445 Force two-norm initial, final = 0.406141 3.80278e-05 Force max component initial, final = 0.301678 3.36339e-05 Final line search alpha, max atom move = 1 3.36339e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72451 | 0.72451 | 0.72451 | 0.0 | 88.21 Neigh | 0.0017474 | 0.0017474 | 0.0017474 | 0.0 | 0.21 Comm | 0.021972 | 0.021972 | 0.021972 | 0.0 | 2.67 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.09 Other | | 0.07232 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22668 ave 22668 max 22668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22668 Ave neighs/atom = 195.414 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 : 92598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92598 -410.4827 -410.4827 112.52349 338.83791 -313.88561 312.61816 -410.4827 0 92600 -410.4828 -410.4828 -2.2368051 19.706842 6.3547744 -32.772032 -410.4828 0 92700 -410.48325 -410.48325 -2.2743472 -2.8352443 -1.5848544 -2.4029428 -410.48325 0 92800 -410.48326 -410.48326 3.0788123 4.6453227 0.21503831 4.376076 -410.48326 0 92900 -410.48326 -410.48326 0.39501796 0.45320665 0.18855307 0.54329415 -410.48326 0 93000 -410.48326 -410.48326 0.011975239 0.0062444096 0.0061495839 0.023531723 -410.48326 0 93100 -410.48326 -410.48326 -0.047787967 -0.013681943 -0.078852736 -0.050829221 -410.48326 0 93200 -410.48326 -410.48326 0.08634549 0.10411257 0.11989462 0.035029276 -410.48326 0 93300 -410.48326 -410.48326 0.0021304487 0.0013608426 0.0029242217 0.0021062818 -410.48326 0 93400 -410.48326 -410.48326 5.9913286e-05 3.825479e-05 8.4718356e-05 5.6766714e-05 -410.48326 0 93438 -410.48326 -410.48326 2.4539151e-06 1.3445678e-06 2.1204631e-06 3.8967144e-06 -410.48326 0 Loop time of 1.06867 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 = -410.482702382 -410.483256772 -410.483256772 Force two-norm initial, final = 0.484287 4.94104e-09 Force max component initial, final = 0.290006 3.33489e-09 Final line search alpha, max atom move = 1 3.33489e-09 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91969 | 0.91969 | 0.91969 | 0.0 | 86.06 Neigh | 0.026717 | 0.026717 | 0.026717 | 0.0 | 2.50 Comm | 0.029717 | 0.029717 | 0.029717 | 0.0 | 2.78 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.09 Other | | 0.09141 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22664 ave 22664 max 22664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22664 Ave neighs/atom = 195.379 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 : 93438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93438 -410.4386 -410.4386 213.49808 308.64226 -266.24083 598.0928 -410.4386 0 93500 -410.44025 -410.44025 -17.717467 -10.079165 1.6564673 -44.729704 -410.44025 0 93600 -410.44032 -410.44032 -8.8642721 -12.075968 6.1674555 -20.684303 -410.44032 0 93700 -410.44033 -410.44033 -10.478944 -6.9645459 -4.4706251 -20.001661 -410.44033 0 93800 -410.44033 -410.44033 0.74782136 1.2960578 0.80562737 0.14177889 -410.44033 0 93900 -410.44033 -410.44033 0.62937065 0.38985861 0.056021262 1.4422321 -410.44033 0 94000 -410.44033 -410.44033 0.59574263 0.36860461 0.063420622 1.3552026 -410.44033 0 94100 -410.44033 -410.44033 0.5521056 0.31805471 -0.0078945766 1.3461567 -410.44033 0 94200 -410.44033 -410.44033 0.36851843 0.46058746 0.72784868 -0.082880851 -410.44033 0 94300 -410.44033 -410.44033 -0.051766007 -0.010263413 -0.11525166 -0.029782949 -410.44033 0 94400 -410.44033 -410.44033 0.00059446811 0.00093663666 0.0039109669 -0.0030641993 -410.44033 0 94483 -410.44033 -410.44033 0.0043084113 0.0046988914 0.004746969 0.0034793736 -410.44033 0 Loop time of 1.47905 on 1 procs for 1045 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.438602148 -410.44033141 -410.44033141 Force two-norm initial, final = 0.639454 6.5155e-06 Force max component initial, final = 0.511935 4.06474e-06 Final line search alpha, max atom move = 1 4.06474e-06 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1611 | 1.1611 | 1.1611 | 0.0 | 78.51 Neigh | 0.1524 | 0.1524 | 0.1524 | 0.0 | 10.30 Comm | 0.046691 | 0.046691 | 0.046691 | 0.0 | 3.16 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.02 Modify | 0.0011678 | 0.0011678 | 0.0011678 | 0.0 | 0.08 Other | | 0.1174 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22664 ave 22664 max 22664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22664 Ave neighs/atom = 195.379 Neighbor list builds = 273 Dangerous builds = 211 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94483 -410.37338 -410.37338 244.58664 198.40535 -270.26602 805.62058 -410.37338 0 94500 -410.37626 -410.37626 -32.953514 -18.604514 -47.15444 -33.10159 -410.37626 0 94600 -410.37661 -410.37661 0.20948346 1.7919392 -1.3611557 0.19766692 -410.37661 0 94700 -410.37661 -410.37661 0.34804529 -0.148724 0.25922938 0.93363048 -410.37661 0 94800 -410.37661 -410.37661 0.022435318 0.15136847 0.0054066383 -0.089469158 -410.37661 0 94900 -410.37661 -410.37661 0.030031102 0.032591437 0.015155574 0.042346293 -410.37661 0 95000 -410.37661 -410.37661 0.024136058 0.00053809367 0.048979114 0.022890967 -410.37661 0 95100 -410.37661 -410.37661 0.00058786513 0.0013290165 -0.00050549863 0.00094007748 -410.37661 0 95200 -410.37661 -410.37661 -1.8830523e-06 -0.00031960872 0.00026299414 5.0965426e-05 -410.37661 0 95300 -410.37661 -410.37661 -4.7614778e-08 -1.6095164e-07 -6.8062564e-09 2.4913564e-08 -410.37661 0 95400 -410.37661 -410.37661 2.6897416e-09 4.969001e-11 2.2176335e-08 -1.41568e-08 -410.37661 0 95409 -410.37661 -410.37661 6.2910463e-09 -7.3172944e-09 1.1585075e-08 1.4605358e-08 -410.37661 0 Loop time of 1.15797 on 1 procs for 926 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.373376333 -410.376613144 -410.376613144 Force two-norm initial, final = 0.780648 1.83678e-11 Force max component initial, final = 0.689691 1.25015e-11 Final line search alpha, max atom move = 1 1.25015e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0004 | 1.0004 | 1.0004 | 0.0 | 86.39 Neigh | 0.024357 | 0.024357 | 0.024357 | 0.0 | 2.10 Comm | 0.032533 | 0.032533 | 0.032533 | 0.0 | 2.81 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.02 Modify | 0.0010402 | 0.0010402 | 0.0010402 | 0.0 | 0.09 Other | | 0.09944 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 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 : 95409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95409 -410.29058 -410.29058 295.5508 124.5217 -235.20557 997.33628 -410.29058 0 95500 -410.29553 -410.29553 -8.0430374 5.9417979 -28.095964 -1.9749457 -410.29553 0 95600 -410.29556 -410.29556 0.5133996 -1.0933682 1.714624 0.91894304 -410.29556 0 95700 -410.29556 -410.29556 0.10557396 -0.099641539 0.63470474 -0.21834131 -410.29556 0 95800 -410.29556 -410.29556 -0.0027206462 -0.019501808 -0.015325434 0.026665304 -410.29556 0 95900 -410.29556 -410.29556 -0.002626037 -0.0014798013 -0.042492093 0.036093784 -410.29556 0 95953 -410.29556 -410.29556 -0.00041580367 0.019520457 -0.021987685 0.0012198174 -410.29556 0 Loop time of 0.728233 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 = -410.290580895 -410.295560478 -410.295560478 Force two-norm initial, final = 0.928936 2.8101e-05 Force max component initial, final = 0.853973 1.88344e-05 Final line search alpha, max atom move = 1 1.88344e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59218 | 0.59218 | 0.59218 | 0.0 | 81.32 Neigh | 0.055015 | 0.055015 | 0.055015 | 0.0 | 7.55 Comm | 0.021859 | 0.021859 | 0.021859 | 0.0 | 3.00 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.08 Other | | 0.05845 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22784 ave 22784 max 22784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22784 Ave neighs/atom = 196.414 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 : 95953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95953 -410.19748 -410.19748 335.53566 73.283239 -199.21111 1132.5349 -410.19748 0 96000 -410.20374 -410.20374 8.5647903 10.362901 10.263015 5.0684549 -410.20374 0 96100 -410.20384 -410.20384 1.5204959 1.1726354 1.3079276 2.0809248 -410.20384 0 96200 -410.20384 -410.20384 -3.5057976 -5.0856261 -2.7648097 -2.6669571 -410.20384 0 96300 -410.20384 -410.20384 -0.002182481 0.22572732 0.19611872 -0.42839348 -410.20384 0 96400 -410.20384 -410.20384 -0.0052281932 0.015191405 -0.0060148828 -0.024861102 -410.20384 0 96500 -410.20384 -410.20384 -0.00087089909 -0.0026010705 -0.0024113851 0.0023997583 -410.20384 0 96507 -410.20384 -410.20384 0.0014153021 0.0023256907 0.003805449 -0.0018852335 -410.20384 0 Loop time of 0.723281 on 1 procs for 554 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.197481659 -410.203842752 -410.203842752 Force two-norm initial, final = 1.03926 4.18892e-06 Force max component initial, final = 0.96996 3.26051e-06 Final line search alpha, max atom move = 1 3.26051e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60351 | 0.60351 | 0.60351 | 0.0 | 83.44 Neigh | 0.037314 | 0.037314 | 0.037314 | 0.0 | 5.16 Comm | 0.020948 | 0.020948 | 0.020948 | 0.0 | 2.90 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.08 Other | | 0.06079 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22792 ave 22792 max 22792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22792 Ave neighs/atom = 196.483 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 : 96507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96507 -410.10141 -410.10141 264.10875 -135.94105 -208.52147 1136.7888 -410.10141 0 96600 -410.10795 -410.10795 -3.2037282 -17.980995 8.0512653 0.31854508 -410.10795 0 96700 -410.10796 -410.10796 -2.1402517 -2.6588781 -1.3763825 -2.3854946 -410.10796 0 96800 -410.10796 -410.10796 0.092164955 0.098871853 0.11100812 0.066614895 -410.10796 0 96900 -410.10796 -410.10796 0.17319314 0.10586462 0.092475771 0.32123903 -410.10796 0 96932 -410.10796 -410.10796 -0.0034599728 -0.03255518 -0.012150347 0.034325608 -410.10796 0 Loop time of 0.57213 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 = -410.101411057 -410.107963833 -410.107963833 Force two-norm initial, final = 1.05181 4.53251e-05 Force max component initial, final = 0.97389 2.94002e-05 Final line search alpha, max atom move = 1 2.94002e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47418 | 0.47418 | 0.47418 | 0.0 | 82.88 Neigh | 0.032878 | 0.032878 | 0.032878 | 0.0 | 5.75 Comm | 0.016607 | 0.016607 | 0.016607 | 0.0 | 2.90 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.08 Other | | 0.04793 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22768 ave 22768 max 22768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22768 Ave neighs/atom = 196.276 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96932 -410.00565 -410.00565 146.74022 -421.70453 -214.97705 1076.9022 -410.00565 0 97000 -410.01155 -410.01155 -30.564335 -42.459812 48.614305 -97.847499 -410.01155 0 97100 -410.01164 -410.01164 0.70897169 0.89414603 -0.57171875 1.8044878 -410.01164 0 97200 -410.01164 -410.01164 0.69562124 0.82192315 1.0514984 0.21344222 -410.01164 0 97300 -410.01164 -410.01164 0.045087237 0.0014192832 0.093431192 0.040411235 -410.01164 0 97400 -410.01164 -410.01164 -0.009904449 -0.032627041 -0.011636521 0.014550216 -410.01164 0 97500 -410.01164 -410.01164 -0.00051610124 6.1792402e-05 -4.1045698e-05 -0.0015690504 -410.01164 0 97600 -410.01164 -410.01164 -0.00079800862 -0.00272106 -0.0023829038 0.0027099379 -410.01164 0 97700 -410.01164 -410.01164 -6.2110968e-08 -4.9159655e-08 4.3704052e-08 -1.808773e-07 -410.01164 0 97797 -410.01164 -410.01164 2.5435132e-08 2.7575909e-08 2.6395543e-08 2.2333945e-08 -410.01164 0 Loop time of 1.11702 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 = -410.005653257 -410.011638519 -410.011638519 Force two-norm initial, final = 1.05872 5.01368e-11 Force max component initial, final = 0.922822 2.36416e-11 Final line search alpha, max atom move = 1 2.36416e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95566 | 0.95566 | 0.95566 | 0.0 | 85.55 Neigh | 0.03185 | 0.03185 | 0.03185 | 0.0 | 2.85 Comm | 0.031536 | 0.031536 | 0.031536 | 0.0 | 2.82 Output | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.07 Modify | 0.00096226 | 0.00096226 | 0.00096226 | 0.0 | 0.09 Other | | 0.09623 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22748 ave 22748 max 22748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22748 Ave neighs/atom = 196.103 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 : 97797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97797 -409.91385 -409.91385 108.33958 -492.56155 -202.55891 1020.1392 -409.91385 0 97800 -409.91537 -409.91537 -351.96113 902.19167 -860.02204 -1098.053 -409.91537 0 97900 -409.91916 -409.91916 -4.6753319 -2.9960242 -6.1967043 -4.8332673 -409.91916 0 98000 -409.91917 -409.91917 -1.308494 -0.68347012 -1.8963633 -1.3456484 -409.91917 0 98100 -409.91917 -409.91917 0.5984784 2.0499402 0.61108362 -0.86558861 -409.91917 0 98200 -409.91917 -409.91917 -1.2712349 -2.0010967 -0.96717921 -0.84542888 -409.91917 0 98228 -409.91917 -409.91917 0.0070019061 0.027299517 0.032395555 -0.038689354 -409.91917 0 Loop time of 0.570165 on 1 procs for 431 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.913849799 -409.91917373 -409.91917373 Force two-norm initial, final = 1.03314 8.30334e-05 Force max component initial, final = 0.874339 3.31495e-05 Final line search alpha, max atom move = 1 3.31495e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47223 | 0.47223 | 0.47223 | 0.0 | 82.82 Neigh | 0.033365 | 0.033365 | 0.033365 | 0.0 | 5.85 Comm | 0.016747 | 0.016747 | 0.016747 | 0.0 | 2.94 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.08 Other | | 0.04727 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22748 ave 22748 max 22748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22748 Ave neighs/atom = 196.103 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 : 98228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98228 -409.82956 -409.82956 97.005156 -467.5102 -178.59685 937.12252 -409.82956 0 98300 -409.83398 -409.83398 31.320937 17.11576 44.388804 32.458248 -409.83398 0 98400 -409.83402 -409.83402 6.1456652 8.8687998 2.6086809 6.9595148 -409.83402 0 98500 -409.83402 -409.83402 0.093059385 0.048535027 0.023629185 0.20701394 -409.83402 0 98600 -409.83402 -409.83402 -0.00012254618 -0.0064528543 0.0060569576 2.8258169e-05 -409.83402 0 98690 -409.83402 -409.83402 0.00079634248 0.00073586658 0.00076586605 0.00088729481 -409.83402 0 Loop time of 0.599292 on 1 procs for 462 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.829556423 -409.834019057 -409.834019057 Force two-norm initial, final = 0.953889 1.49308e-06 Force max component initial, final = 0.803302 7.60385e-07 Final line search alpha, max atom move = 1 7.60385e-07 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50107 | 0.50107 | 0.50107 | 0.0 | 83.61 Neigh | 0.030616 | 0.030616 | 0.030616 | 0.0 | 5.11 Comm | 0.017326 | 0.017326 | 0.017326 | 0.0 | 2.89 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.08 Other | | 0.04969 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22956 ave 22956 max 22956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22956 Ave neighs/atom = 197.897 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98690 -409.75495 -409.75495 92.652594 -415.24766 -151.28256 844.488 -409.75495 0 98700 -409.75795 -409.75795 315.91914 108.71463 426.99052 412.05227 -409.75795 0 98800 -409.75847 -409.75847 -0.085012173 -1.180464 -2.9264118 3.8518394 -409.75847 0 98900 -409.75848 -409.75848 0.80414735 1.9179485 -0.67076165 1.1652552 -409.75848 0 99000 -409.75848 -409.75848 0.67704318 1.2265646 0.094159784 0.71040514 -409.75848 0 99100 -409.75848 -409.75848 0.013315694 0.020908575 0.014238298 0.004800209 -409.75848 0 99200 -409.75848 -409.75848 0.0014743135 0.0010178463 0.00092870144 0.0024763927 -409.75848 0 99300 -409.75848 -409.75848 6.9621487e-06 1.3081471e-05 1.38033e-06 6.4246448e-06 -409.75848 0 99400 -409.75848 -409.75848 2.1302302e-06 2.2120964e-06 2.0243416e-06 2.1542526e-06 -409.75848 0 99486 -409.75848 -409.75848 7.2894648e-09 1.7231371e-09 8.2620969e-10 1.9319048e-08 -409.75848 0 Loop time of 0.945973 on 1 procs for 796 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.75494749 -409.758476662 -409.758476662 Force two-norm initial, final = 0.85553 2.10485e-11 Force max component initial, final = 0.723997 1.65589e-11 Final line search alpha, max atom move = 1 1.65589e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81737 | 0.81737 | 0.81737 | 0.0 | 86.40 Neigh | 0.021396 | 0.021396 | 0.021396 | 0.0 | 2.26 Comm | 0.026474 | 0.026474 | 0.026474 | 0.0 | 2.80 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.09 Other | | 0.07973 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22980 ave 22980 max 22980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22980 Ave neighs/atom = 198.103 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 : 99486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99486 -409.69132 -409.69132 86.411011 -349.90009 -125.44318 734.57631 -409.69132 0 99500 -409.69359 -409.69359 -25.153848 -35.49712 32.642053 -72.606476 -409.69359 0 99600 -409.69392 -409.69392 0.85442352 0.5426946 1.0259979 0.99457802 -409.69392 0 99700 -409.69392 -409.69392 1.1873292 2.1796837 -0.013656635 1.3959606 -409.69392 0 99800 -409.69392 -409.69392 -0.084225401 0.51381696 -0.75697551 -0.0095176538 -409.69392 0 99900 -409.69392 -409.69392 -0.70091587 -1.217855 -0.11263091 -0.77226166 -409.69392 0 100000 -409.69392 -409.69392 -0.023869933 -0.043840359 -0.015629301 -0.012140141 -409.69392 0 100100 -409.69392 -409.69392 -6.849095e-05 -1.609196e-05 -6.3528717e-05 -0.00012585217 -409.69392 0 100200 -409.69392 -409.69392 1.0061947e-05 9.4558247e-06 9.9232955e-06 1.080672e-05 -409.69392 0 100300 -409.69392 -409.69392 9.1966844e-10 -6.2203303e-09 2.4584091e-08 -1.5604755e-08 -409.69392 0 100332 -409.69392 -409.69392 1.5195317e-08 1.8986069e-08 4.7298715e-09 2.187001e-08 -409.69392 0 Loop time of 1.0614 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 = -409.691319566 -409.693918363 -409.693918363 Force two-norm initial, final = 0.738659 2.60886e-11 Force max component initial, final = 0.62985 1.87486e-11 Final line search alpha, max atom move = 1 1.87486e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91346 | 0.91346 | 0.91346 | 0.0 | 86.06 Neigh | 0.026387 | 0.026387 | 0.026387 | 0.0 | 2.49 Comm | 0.029763 | 0.029763 | 0.029763 | 0.0 | 2.80 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.00093174 | 0.00093174 | 0.00093174 | 0.0 | 0.09 Other | | 0.09065 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22996 ave 22996 max 22996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22996 Ave neighs/atom = 198.241 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 : 100332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100332 -409.63949 -409.63949 74.233649 -279.70359 -103.47741 605.88195 -409.63949 0 100400 -409.6412 -409.6412 -82.640308 -30.531997 -124.43989 -92.949041 -409.6412 0 100500 -409.64123 -409.64123 -1.5985958 -2.0175349 -0.24994394 -2.5283086 -409.64123 0 100600 -409.64123 -409.64123 0.038006333 0.3804078 0.065101059 -0.33148986 -409.64123 0 100700 -409.64123 -409.64123 -0.19000182 -0.32929075 -0.22737654 -0.013338159 -409.64123 0 100800 -409.64123 -409.64123 -0.012105505 -0.0092230029 -0.016075285 -0.011018228 -409.64123 0 100900 -409.64123 -409.64123 -0.022672849 -0.044955949 -0.01492434 -0.0081382571 -409.64123 0 101000 -409.64123 -409.64123 -0.0037672903 -0.013917793 0.0059754319 -0.0033595094 -409.64123 0 101100 -409.64123 -409.64123 0.0001661065 0.0001280428 0.00019565549 0.00017462121 -409.64123 0 101109 -409.64123 -409.64123 1.2950649e-05 4.5421375e-06 3.0236909e-05 4.0729017e-06 -409.64123 0 Loop time of 1.02756 on 1 procs for 777 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.639491347 -409.641229451 -409.641229451 Force two-norm initial, final = 0.605776 1.45228e-07 Force max component initial, final = 0.519565 3.80004e-08 Final line search alpha, max atom move = 1 3.80004e-08 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87012 | 0.87012 | 0.87012 | 0.0 | 84.68 Neigh | 0.039253 | 0.039253 | 0.039253 | 0.0 | 3.82 Comm | 0.029288 | 0.029288 | 0.029288 | 0.0 | 2.85 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.09 Other | | 0.08782 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22996 ave 22996 max 22996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22996 Ave neighs/atom = 198.241 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101109 -409.59995 -409.59995 58.240259 -205.9756 -84.374989 465.07136 -409.59995 0 101200 -409.60096 -409.60096 4.5009176 7.2904729 7.8768729 -1.6645929 -409.60096 0 101300 -409.60097 -409.60097 0.99211125 4.71512 -1.0909321 -0.64785411 -409.60097 0 101400 -409.60097 -409.60097 -0.16180606 -0.038172695 -0.191074 -0.25617147 -409.60097 0 101500 -409.60097 -409.60097 -0.0039111583 -0.038798854 0.00432171 0.022743669 -409.60097 0 101516 -409.60097 -409.60097 -0.044651489 -0.10544226 -0.040351217 0.011839015 -409.60097 0 Loop time of 0.512652 on 1 procs for 407 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.599952642 -409.600969073 -409.600969073 Force two-norm initial, final = 0.462555 9.79109e-05 Force max component initial, final = 0.398856 9.04469e-05 Final line search alpha, max atom move = 1 9.04469e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43434 | 0.43434 | 0.43434 | 0.0 | 84.72 Neigh | 0.020749 | 0.020749 | 0.020749 | 0.0 | 4.05 Comm | 0.014469 | 0.014469 | 0.014469 | 0.0 | 2.82 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.08 Other | | 0.04258 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23016 ave 23016 max 23016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23016 Ave neighs/atom = 198.414 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 : 101516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101516 -409.57301 -409.57301 40.015006 -129.92629 -67.332133 317.30344 -409.57301 0 101600 -409.57348 -409.57348 -2.9769641 -2.8584532 -3.2496547 -2.8227843 -409.57348 0 101700 -409.57348 -409.57348 -1.7595369 0.036910206 -2.2149044 -3.1006165 -409.57348 0 101800 -409.57348 -409.57348 0.081901853 0.075039703 0.078250401 0.092415454 -409.57348 0 101900 -409.57348 -409.57348 0.00032215782 -0.0014176333 -0.0013200166 0.0037041234 -409.57348 0 101997 -409.57348 -409.57348 2.8370949e-05 0.00069747393 -0.00064993706 3.7575975e-05 -409.57348 0 Loop time of 0.585815 on 1 procs for 481 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.573005495 -409.573480645 -409.573480645 Force two-norm initial, final = 0.313689 8.2395e-07 Force max component initial, final = 0.272149 5.9829e-07 Final line search alpha, max atom move = 1 5.9829e-07 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50291 | 0.50291 | 0.50291 | 0.0 | 85.85 Neigh | 0.01642 | 0.01642 | 0.01642 | 0.0 | 2.80 Comm | 0.016474 | 0.016474 | 0.016474 | 0.0 | 2.81 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.09 Other | | 0.04941 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23176 ave 23176 max 23176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23176 Ave neighs/atom = 199.793 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 : 101997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101997 -409.55883 -409.55883 20.96361 -52.13394 -51.535968 166.56074 -409.55883 0 102000 -409.55888 -409.55888 -66.017162 96.176058 10.70176 -304.9293 -409.55888 0 102100 -409.55896 -409.55896 -4.8751258 -1.5540267 -1.2069184 -11.864432 -409.55896 0 102200 -409.55897 -409.55897 -2.0258503 -0.85506903 -0.74346139 -4.4790205 -409.55897 0 102300 -409.55897 -409.55897 -0.29481332 -0.59705709 -0.66279446 0.37541158 -409.55897 0 102400 -409.55897 -409.55897 0.45911268 0.080168007 0.57347288 0.72369714 -409.55897 0 102500 -409.55897 -409.55897 0.0034029764 0.016295519 -0.0075320007 0.0014454112 -409.55897 0 102600 -409.55897 -409.55897 -0.0034567086 -0.0065940978 0.0010756973 -0.0048517253 -409.55897 0 102671 -409.55897 -409.55897 -0.0021537267 -0.0030595545 -0.0015425635 -0.001859062 -409.55897 0 Loop time of 0.836424 on 1 procs for 674 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.55883188 -409.558968149 -409.558968149 Force two-norm initial, final = 0.163771 3.38105e-06 Force max component initial, final = 0.142866 2.62443e-06 Final line search alpha, max atom move = 1 2.62443e-06 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70485 | 0.70485 | 0.70485 | 0.0 | 84.27 Neigh | 0.037594 | 0.037594 | 0.037594 | 0.0 | 4.49 Comm | 0.024036 | 0.024036 | 0.024036 | 0.0 | 2.87 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.08 Other | | 0.06909 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23168 ave 23168 max 23168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23168 Ave neighs/atom = 199.724 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 : 102671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102671 -409.55753 -409.55753 2.0084983 26.3799 -36.509202 16.154797 -409.55753 0 102700 -409.55754 -409.55754 0.22207008 4.6710305 -0.61694895 -3.3878713 -409.55754 0 102800 -409.55754 -409.55754 0.46874637 0.23833417 -0.068888809 1.2367937 -409.55754 0 102900 -409.55754 -409.55754 0.41291587 -0.18365467 -0.028942642 1.4513449 -409.55754 0 103000 -409.55754 -409.55754 0.37731799 0.1520343 0.084574597 0.89534508 -409.55754 0 103100 -409.55754 -409.55754 0.29608253 0.26262387 0.30523155 0.32039216 -409.55754 0 103200 -409.55754 -409.55754 -0.013317393 -0.035529693 0.01044255 -0.014865036 -409.55754 0 103300 -409.55754 -409.55754 -0.001336483 0.012646559 0.030927818 -0.047583827 -409.55754 0 103400 -409.55754 -409.55754 0.049212665 0.059782875 0.015865882 0.071989237 -409.55754 0 103500 -409.55754 -409.55754 0.00029110153 -0.00027094571 -1.7489285e-05 0.0011617396 -409.55754 0 103555 -409.55754 -409.55754 0.00048874435 0.00046707311 0.00049845823 0.00050070171 -409.55754 0 Loop time of 1.06235 on 1 procs for 884 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.557534762 -409.557543509 -409.557543509 Force two-norm initial, final = 0.04289 7.35755e-07 Force max component initial, final = 0.0313164 4.29484e-07 Final line search alpha, max atom move = 1 4.29484e-07 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93943 | 0.93943 | 0.93943 | 0.0 | 88.43 Neigh | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.08 Comm | 0.028602 | 0.028602 | 0.028602 | 0.0 | 2.69 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.00098395 | 0.00098395 | 0.00098395 | 0.0 | 0.09 Other | | 0.09226 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23168 ave 23168 max 23168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23168 Ave neighs/atom = 199.724 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103555 -409.56916 -409.56916 -15.848984 105.18301 -21.663569 -131.06639 -409.56916 0 103600 -409.56925 -409.56925 -1.6628967 -2.5754789 -2.6617205 0.24850919 -409.56925 0 103700 -409.56925 -409.56925 1.0072317 0.64623583 0.98406026 1.391399 -409.56925 0 103800 -409.56925 -409.56925 -0.28612535 -0.24841665 -0.29581171 -0.31414768 -409.56925 0 103900 -409.56925 -409.56925 0.0044527039 0.022163115 0.017555626 -0.02636063 -409.56925 0 104000 -409.56925 -409.56925 0.029166217 0.024875758 0.062131482 0.00049141004 -409.56925 0 104100 -409.56925 -409.56925 0.046297702 0.039989899 0.068207707 0.030695499 -409.56925 0 104200 -409.56925 -409.56925 -0.00044695174 -0.018681602 0.015658207 0.0016825401 -409.56925 0 104276 -409.56925 -409.56925 -0.00071461475 -0.017801228 0.014632989 0.0010243952 -409.56925 0 Loop time of 0.887869 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.569157936 -409.569250137 -409.569250137 Force two-norm initial, final = 0.150665 2.18934e-05 Force max component initial, final = 0.112425 1.52679e-05 Final line search alpha, max atom move = 1 1.52679e-05 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77297 | 0.77297 | 0.77297 | 0.0 | 87.06 Neigh | 0.012528 | 0.012528 | 0.012528 | 0.0 | 1.41 Comm | 0.024295 | 0.024295 | 0.024295 | 0.0 | 2.74 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 0.10 Other | | 0.07701 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23164 ave 23164 max 23164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23164 Ave neighs/atom = 199.69 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 : 104276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104276 -409.59369 -409.59369 -31.687425 183.80078 -6.4590367 -272.40401 -409.59369 0 104300 -409.59404 -409.59404 -26.777633 -24.321984 -46.190719 -9.8201954 -409.59404 0 104400 -409.59406 -409.59406 3.2895656 -1.268442 -1.0068129 12.143952 -409.59406 0 104500 -409.59407 -409.59407 2.8361921 1.7749129 1.6226602 5.1110032 -409.59407 0 104600 -409.59407 -409.59407 1.2777606 1.6250455 1.706952 0.50128429 -409.59407 0 104700 -409.59407 -409.59407 0.11477983 0.028904685 0.090049113 0.2253857 -409.59407 0 104800 -409.59407 -409.59407 -0.031623663 -0.026688285 -0.038196441 -0.029986262 -409.59407 0 104900 -409.59407 -409.59407 -2.0988892e-05 -0.0001225241 -4.3890634e-05 0.00010344805 -409.59407 0 105000 -409.59407 -409.59407 -9.1155722e-06 -9.1137053e-06 -8.8669721e-06 -9.3660391e-06 -409.59407 0 105048 -409.59407 -409.59407 6.6347452e-08 -8.9156529e-07 -1.1474666e-06 2.2380743e-06 -409.59407 0 Loop time of 1.01984 on 1 procs for 772 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.593687024 -409.594065606 -409.594065606 Force two-norm initial, final = 0.293142 2.32947e-09 Force max component initial, final = 0.233655 1.91983e-09 Final line search alpha, max atom move = 1 1.91983e-09 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83941 | 0.83941 | 0.83941 | 0.0 | 82.31 Neigh | 0.064466 | 0.064466 | 0.064466 | 0.0 | 6.32 Comm | 0.030326 | 0.030326 | 0.030326 | 0.0 | 2.97 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00095558 | 0.00095558 | 0.00095558 | 0.0 | 0.09 Other | | 0.08453 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23176 ave 23176 max 23176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23176 Ave neighs/atom = 199.793 Neighbor list builds = 112 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 : 105048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105048 -409.63103 -409.63103 -44.510024 261.90691 9.6171326 -405.05412 -409.63103 0 105100 -409.63184 -409.63184 -11.840785 -5.8453246 -4.9065433 -24.770488 -409.63184 0 105200 -409.63188 -409.63188 -5.0063134 -0.60735689 0.38029532 -14.791879 -409.63188 0 105300 -409.63188 -409.63188 -1.8722511 -1.2123151 -1.3542701 -3.0501681 -409.63188 0 105400 -409.63188 -409.63188 0.024927181 0.46596392 0.45857182 -0.8497542 -409.63188 0 105500 -409.63188 -409.63188 -0.067371621 -0.35584258 -0.32949822 0.48322594 -409.63188 0 105600 -409.63188 -409.63188 -0.0034242023 0.025941309 0.029478418 -0.065692333 -409.63188 0 105700 -409.63188 -409.63188 -0.0080292583 -0.0049494722 -0.0029063545 -0.016231948 -409.63188 0 105713 -409.63188 -409.63188 0.014472177 0.030208419 0.02352189 -0.010313778 -409.63188 0 Loop time of 0.963952 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 = -409.631032295 -409.63188382 -409.63188382 Force two-norm initial, final = 0.430806 3.40526e-05 Force max component initial, final = 0.347419 2.5904e-05 Final line search alpha, max atom move = 1 2.5904e-05 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72352 | 0.72352 | 0.72352 | 0.0 | 75.06 Neigh | 0.1338 | 0.1338 | 0.1338 | 0.0 | 13.88 Comm | 0.031833 | 0.031833 | 0.031833 | 0.0 | 3.30 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.08 Other | | 0.07391 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23036 ave 23036 max 23036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23036 Ave neighs/atom = 198.586 Neighbor list builds = 238 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105713 -409.68099 -409.68099 -53.167721 339.12221 27.245044 -525.87042 -409.68099 0 105800 -409.68247 -409.68247 -0.52505635 0.55705706 -1.3337945 -0.79843163 -409.68247 0 105900 -409.68247 -409.68247 0.306387 -0.49665768 0.057488791 1.3583299 -409.68247 0 106000 -409.68247 -409.68247 1.2230035 1.1247651 1.1936054 1.35064 -409.68247 0 106100 -409.68247 -409.68247 -0.12269861 -0.17995446 -0.028606377 -0.15953498 -409.68247 0 106200 -409.68247 -409.68247 -0.017367965 -0.041633666 -0.017389011 0.006918782 -409.68247 0 106300 -409.68247 -409.68247 -0.0015555233 -0.0024698315 -0.00064914781 -0.0015475907 -409.68247 0 106400 -409.68247 -409.68247 -3.7566112e-05 -4.291544e-05 3.031616e-06 -7.2814513e-05 -409.68247 0 106500 -409.68247 -409.68247 6.0090504e-09 7.4378982e-09 -1.1081319e-08 2.1670572e-08 -409.68247 0 106600 -409.68247 -409.68247 3.1244753e-09 3.6757575e-09 3.1556601e-09 2.5420083e-09 -409.68247 0 106626 -409.68247 -409.68247 -1.6057287e-09 -2.6903534e-10 -5.4009944e-09 8.528438e-10 -409.68247 0 Loop time of 1.15906 on 1 procs for 913 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.680990441 -409.682474666 -409.682474666 Force two-norm initial, final = 0.55969 4.82795e-12 Force max component initial, final = 0.451012 4.63206e-12 Final line search alpha, max atom move = 1 4.63206e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99113 | 0.99113 | 0.99113 | 0.0 | 85.51 Neigh | 0.034312 | 0.034312 | 0.034312 | 0.0 | 2.96 Comm | 0.032696 | 0.032696 | 0.032696 | 0.0 | 2.82 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.0010154 | 0.0010154 | 0.0010154 | 0.0 | 0.09 Other | | 0.09971 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23036 ave 23036 max 23036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23036 Ave neighs/atom = 198.586 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 : 106626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106626 -409.74318 -409.74318 -58.050879 412.68563 46.798797 -633.63707 -409.74318 0 106700 -409.74535 -409.74535 18.683437 27.096295 24.144247 4.8097692 -409.74535 0 106800 -409.74541 -409.74541 13.275145 14.769048 20.276131 4.7802572 -409.74541 0 106900 -409.74542 -409.74542 -2.040675 0.5853957 1.3305973 -8.0380181 -409.74542 0 107000 -409.74542 -409.74542 0.025335791 2.0592566 -0.86553287 -1.1177163 -409.74542 0 107100 -409.74542 -409.74542 0.52834876 0.79686568 0.8957952 -0.10761459 -409.74542 0 107200 -409.74542 -409.74542 -0.15038821 -0.058801135 -0.032009879 -0.36035363 -409.74542 0 107300 -409.74542 -409.74542 1.2703991 1.5848007 1.5561926 0.67020407 -409.74542 0 107400 -409.74542 -409.74542 -0.0011355137 0.0036338274 0.00061840697 -0.0076587754 -409.74542 0 107500 -409.74542 -409.74542 -1.9976947e-06 -1.7578186e-05 4.8915226e-06 6.6935797e-06 -409.74542 0 107600 -409.74542 -409.74542 -2.4679755e-08 -1.4566796e-08 -7.1304946e-08 1.1832478e-08 -409.74542 0 107645 -409.74542 -409.74542 3.1681686e-10 6.6914323e-10 -3.2389924e-10 6.052066e-10 -409.74542 0 Loop time of 1.38218 on 1 procs for 1019 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.743180682 -409.74541775 -409.74541775 Force two-norm initial, final = 0.677374 2.5051e-12 Force max component initial, final = 0.543388 5.73624e-13 Final line search alpha, max atom move = 1 5.73624e-13 Iterations, force evaluations = 1019 2037 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0753 | 1.0753 | 1.0753 | 0.0 | 77.80 Neigh | 0.15199 | 0.15199 | 0.15199 | 0.0 | 11.00 Comm | 0.044074 | 0.044074 | 0.044074 | 0.0 | 3.19 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.0011518 | 0.0011518 | 0.0011518 | 0.0 | 0.08 Other | | 0.1094 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23028 ave 23028 max 23028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23028 Ave neighs/atom = 198.517 Neighbor list builds = 280 Dangerous builds = 231 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107645 -409.81682 -409.81682 -74.098623 458.84371 66.77776 -747.91734 -409.81682 0 107700 -409.81988 -409.81988 2.0970952 15.643706 -8.7482445 -0.60417542 -409.81988 0 107800 -409.81995 -409.81995 0.758315 0.053956885 -1.3720181 3.5930062 -409.81995 0 107900 -409.81995 -409.81995 -3.2819957 -2.1581441 -5.1452748 -2.5425681 -409.81995 0 108000 -409.81995 -409.81995 0.092155745 0.10753289 0.28930306 -0.12036871 -409.81995 0 108100 -409.81995 -409.81995 -0.017465121 -0.016931992 -0.017884201 -0.017579171 -409.81995 0 108200 -409.81995 -409.81995 0.01391664 0.015864729 0.013728237 0.012156952 -409.81995 0 108300 -409.81995 -409.81995 -5.5556143e-05 -2.696287e-05 -3.1135542e-05 -0.00010857002 -409.81995 0 108400 -409.81995 -409.81995 1.5906538e-06 -8.4050009e-07 -1.9563047e-06 7.5687663e-06 -409.81995 0 108500 -409.81995 -409.81995 -2.0275046e-09 -8.3688826e-10 -3.5896647e-09 -1.6559607e-09 -409.81995 0 108527 -409.81995 -409.81995 1.601987e-09 1.5493598e-09 2.1480299e-09 1.1085711e-09 -409.81995 0 Loop time of 1.11343 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 = -409.816815387 -409.819951497 -409.819951497 Force two-norm initial, final = 0.787001 4.0908e-12 Force max component initial, final = 0.641322 1.84181e-12 Final line search alpha, max atom move = 1 1.84181e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91994 | 0.91994 | 0.91994 | 0.0 | 82.62 Neigh | 0.066176 | 0.066176 | 0.066176 | 0.0 | 5.94 Comm | 0.033301 | 0.033301 | 0.033301 | 0.0 | 2.99 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.0010438 | 0.0010438 | 0.0010438 | 0.0 | 0.09 Other | | 0.09276 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22816 ave 22816 max 22816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22816 Ave neighs/atom = 196.69 Neighbor list builds = 124 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108527 -409.90012 -409.90012 -127.46455 434.68052 85.438724 -902.51288 -409.90012 0 108600 -409.90429 -409.90429 -72.95356 -62.854736 -89.726643 -66.279301 -409.90429 0 108700 -409.90435 -409.90435 3.8211392 7.3633612 6.5538839 -2.4538275 -409.90435 0 108800 -409.90435 -409.90435 0.64331729 -1.0655991 -1.6877507 4.6833016 -409.90435 0 108900 -409.90435 -409.90435 -0.47557877 -1.2652655 0.52637972 -0.68785049 -409.90435 0 109000 -409.90435 -409.90435 0.035180995 0.036113998 0.093822191 -0.024393202 -409.90435 0 109100 -409.90435 -409.90435 0.0066601945 0.0063191988 0.010531641 0.0031297438 -409.90435 0 109200 -409.90435 -409.90435 8.8312115e-05 0.00033101702 -6.8299037e-05 2.2183638e-06 -409.90435 0 109300 -409.90435 -409.90435 -2.6954047e-08 -2.4853425e-07 3.8805989e-07 -2.2038778e-07 -409.90435 0 109383 -409.90435 -409.90435 -4.7520342e-09 -8.6309313e-10 -7.7809897e-10 -1.2614911e-08 -409.90435 0 Loop time of 1.10183 on 1 procs for 856 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.900117774 -409.904350718 -409.904350718 Force two-norm initial, final = 0.898812 1.19999e-11 Force max component initial, final = 0.773786 1.08183e-11 Final line search alpha, max atom move = 1 1.08183e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92457 | 0.92457 | 0.92457 | 0.0 | 83.91 Neigh | 0.04889 | 0.04889 | 0.04889 | 0.0 | 4.44 Comm | 0.032244 | 0.032244 | 0.032244 | 0.0 | 2.93 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.02 Modify | 0.00098109 | 0.00098109 | 0.00098109 | 0.0 | 0.09 Other | | 0.09495 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22781 ave 22781 max 22781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22781 Ave neighs/atom = 196.388 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 : 109383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109383 -409.99051 -409.99051 -190.18274 373.9495 107.48619 -1051.9839 -409.99051 0 109400 -409.99538 -409.99538 81.307938 253.88899 19.977898 -29.943072 -409.99538 0 109500 -409.99591 -409.99591 1.4381139 -0.95088412 2.0459649 3.2192609 -409.99591 0 109600 -409.99592 -409.99592 -0.96356239 -3.0599322 -3.0123378 3.1815828 -409.99592 0 109700 -409.99592 -409.99592 -1.3494429 -1.5068039 -1.4766769 -1.0648479 -409.99592 0 109800 -409.99592 -409.99592 -0.02863849 -0.00053826945 0.0004961537 -0.085873353 -409.99592 0 109900 -409.99592 -409.99592 -0.0014207873 -0.0023407401 -0.0015799187 -0.0003417031 -409.99592 0 110000 -409.99592 -409.99592 -0.0015285205 -0.0013363439 -0.0015592939 -0.0016899237 -409.99592 0 110100 -409.99592 -409.99592 8.3968832e-06 1.3593602e-05 1.2941874e-05 -1.3448258e-06 -409.99592 0 110185 -409.99592 -409.99592 2.8525416e-08 6.4017241e-09 -3.7355523e-08 1.1653005e-07 -409.99592 0 Loop time of 0.971926 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 = -409.990509967 -409.995924476 -409.995924476 Force two-norm initial, final = 1.00163 1.08898e-10 Force max component initial, final = 0.90179 9.99179e-11 Final line search alpha, max atom move = 1 9.99179e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81617 | 0.81617 | 0.81617 | 0.0 | 83.97 Neigh | 0.045017 | 0.045017 | 0.045017 | 0.0 | 4.63 Comm | 0.028421 | 0.028421 | 0.028421 | 0.0 | 2.92 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.09 Other | | 0.08132 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 Neighbor list builds = 87 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110185 -410.08622 -410.08622 -296.02242 210.00235 119.62864 -1217.6982 -410.08622 0 110200 -410.09218 -410.09218 -168.39279 -126.36234 -207.44017 -171.37585 -410.09218 0 110300 -410.09302 -410.09302 -6.4458026 3.4195765 -14.698377 -8.0586075 -410.09302 0 110400 -410.09302 -410.09302 -2.8096065 -6.0756492 -1.6208336 -0.73233685 -410.09302 0 110500 -410.09302 -410.09302 -1.6150573 -3.9994882 -4.5742517 3.7285679 -410.09302 0 110600 -410.09302 -410.09302 -0.32800328 -1.863438 1.1789979 -0.29956969 -410.09302 0 110700 -410.09302 -410.09302 -0.21747826 -0.12387389 -0.28248873 -0.24607215 -410.09302 0 110800 -410.09302 -410.09302 0.033986654 0.015544906 0.043108902 0.043306154 -410.09302 0 110900 -410.09302 -410.09302 -0.0035067332 0.014618042 -0.021579151 -0.0035590909 -410.09302 0 111000 -410.09302 -410.09302 -0.00043316644 -0.0023872214 0.00029983026 0.00078789179 -410.09302 0 111100 -410.09302 -410.09302 -2.6555526e-05 -2.5759474e-05 -8.5658784e-06 -4.5341226e-05 -410.09302 0 111200 -410.09302 -410.09302 -2.3371464e-05 -1.4152327e-05 -3.7305582e-05 -1.8656483e-05 -410.09302 0 111300 -410.09302 -410.09302 -3.1156951e-07 -3.2461922e-07 -2.73272e-07 -3.368173e-07 -410.09302 0 111366 -410.09302 -410.09302 -2.7559307e-09 7.2993896e-09 2.5234233e-09 -1.8090605e-08 -410.09302 0 Loop time of 1.43579 on 1 procs for 1181 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.086222428 -410.093024744 -410.093024744 Force two-norm initial, final = 1.10668 1.71744e-11 Force max component initial, final = 1.04361 1.5508e-11 Final line search alpha, max atom move = 1 1.5508e-11 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2345 | 1.2345 | 1.2345 | 0.0 | 85.98 Neigh | 0.035533 | 0.035533 | 0.035533 | 0.0 | 2.47 Comm | 0.040685 | 0.040685 | 0.040685 | 0.0 | 2.83 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.02 Modify | 0.0012918 | 0.0012918 | 0.0012918 | 0.0 | 0.09 Other | | 0.1235 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 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 : 111366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111366 -410.18655 -410.18655 -419.30595 -68.064671 128.77778 -1318.631 -410.18655 0 111400 -410.19385 -410.19385 17.548015 5.0364883 -14.274131 61.881686 -410.19385 0 111500 -410.19428 -410.19428 12.570684 -13.584118 -8.4619569 59.758128 -410.19428 0 111600 -410.19434 -410.19434 4.0806313 -3.2862671 -1.7078639 17.236025 -410.19434 0 111700 -410.19434 -410.19434 1.4416206 1.7036268 1.6050634 1.0161717 -410.19434 0 111800 -410.19434 -410.19434 0.6089867 1.0770728 0.48003614 0.26985111 -410.19434 0 111900 -410.19434 -410.19434 -0.30847398 -0.14966062 -0.41989599 -0.35586534 -410.19434 0 112000 -410.19434 -410.19434 -0.28686045 -0.10276992 -0.36513942 -0.392672 -410.19434 0 112100 -410.19434 -410.19434 -8.9537931e-06 0.003171085 0.0020348032 -0.0052327496 -410.19434 0 112200 -410.19434 -410.19434 -8.2540844e-06 -0.00032166182 -8.2104637e-05 0.00037900421 -410.19434 0 112300 -410.19434 -410.19434 -2.1828035e-06 -1.3545508e-06 -3.3140484e-06 -1.8798112e-06 -410.19434 0 112400 -410.19434 -410.19434 1.0080959e-08 4.2477554e-08 2.7332303e-07 -2.8555771e-07 -410.19434 0 112493 -410.19434 -410.19434 2.7201949e-08 6.0484239e-09 -1.7836282e-09 7.7341052e-08 -410.19434 0 Loop time of 1.60286 on 1 procs for 1127 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.186548438 -410.194342161 -410.194342161 Force two-norm initial, final = 1.18129 6.66017e-11 Force max component initial, final = 1.12976 6.62745e-11 Final line search alpha, max atom move = 1 6.62745e-11 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.195 | 1.195 | 1.195 | 0.0 | 74.55 Neigh | 0.23045 | 0.23045 | 0.23045 | 0.0 | 14.38 Comm | 0.053535 | 0.053535 | 0.053535 | 0.0 | 3.34 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.0012844 | 0.0012844 | 0.0012844 | 0.0 | 0.08 Other | | 0.1224 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 Neighbor list builds = 396 Dangerous builds = 364 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112493 -410.2891 -410.2891 -458.73983 -264.05072 157.04078 -1269.2095 -410.2891 0 112500 -410.29443 -410.29443 -54.282129 -44.445599 -101.41158 -16.989212 -410.29443 0 112600 -410.29653 -410.29653 -1.047758 11.365946 -17.955205 3.4459855 -410.29653 0 112700 -410.29656 -410.29656 -5.941752 -4.4203205 -4.5396473 -8.8652882 -410.29656 0 112800 -410.29657 -410.29657 2.7600344 5.6174379 3.2467925 -0.58412735 -410.29657 0 112900 -410.29657 -410.29657 -0.11556213 -0.35139366 -0.13985046 0.14455774 -410.29657 0 113000 -410.29657 -410.29657 0.14032778 0.1353856 0.19252051 0.09307722 -410.29657 0 113100 -410.29657 -410.29657 0.40824996 0.27635858 0.39754239 0.55084891 -410.29657 0 113200 -410.29657 -410.29657 -0.020462388 -0.093174293 -0.0054525099 0.037239639 -410.29657 0 113291 -410.29657 -410.29657 0.0070166558 0.01084794 0.0045045089 0.0056975179 -410.29657 0 Loop time of 1.02509 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 = -410.289098946 -410.296566097 -410.296566097 Force two-norm initial, final = 1.16301 1.14182e-05 Force max component initial, final = 1.08697 9.28682e-06 Final line search alpha, max atom move = 1 9.28682e-06 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83575 | 0.83575 | 0.83575 | 0.0 | 81.53 Neigh | 0.073531 | 0.073531 | 0.073531 | 0.0 | 7.17 Comm | 0.030983 | 0.030983 | 0.030983 | 0.0 | 3.02 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.09 Other | | 0.08375 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22800 ave 22800 max 22800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22800 Ave neighs/atom = 196.552 Neighbor list builds = 137 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 : 113291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113291 -410.38573 -410.38573 -388.5467 -261.12811 214.10513 -1118.6171 -410.38573 0 113300 -410.39013 -410.39013 397.42891 562.9249 309.18589 320.17596 -410.39013 0 113400 -410.39162 -410.39162 15.21804 20.658133 11.553075 13.442911 -410.39162 0 113500 -410.39163 -410.39163 0.29052916 -1.1818479 0.68658045 1.3668549 -410.39163 0 113600 -410.39163 -410.39163 -0.36649396 -0.42022394 -0.32255771 -0.35670024 -410.39163 0 113700 -410.39163 -410.39163 0.29183936 0.91392903 -0.19712502 0.15871407 -410.39163 0 113800 -410.39163 -410.39163 0.14783365 0.30060281 0.071463945 0.071434196 -410.39163 0 113900 -410.39163 -410.39163 0.096775077 -0.015522676 0.11144518 0.19440272 -410.39163 0 114000 -410.39163 -410.39163 0.0060658861 -0.017116841 0.20602764 -0.17071314 -410.39163 0 114100 -410.39163 -410.39163 0.0057987637 0.002622489 0.0078149216 0.0069588803 -410.39163 0 114200 -410.39163 -410.39163 0.00083669654 0.00074257366 0.00013284823 0.0016346677 -410.39163 0 114300 -410.39163 -410.39163 1.5863971e-05 5.4166103e-05 -5.9454159e-06 -6.2877482e-07 -410.39163 0 114360 -410.39163 -410.39163 3.0876505e-06 1.5543572e-06 4.6241954e-06 3.0843991e-06 -410.39163 0 Loop time of 1.35949 on 1 procs for 1069 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.385731119 -410.391633479 -410.391633479 Force two-norm initial, final = 1.04113 2.49436e-08 Force max component initial, final = 0.957623 5.18791e-09 Final line search alpha, max atom move = 1 5.18791e-09 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1611 | 1.1611 | 1.1611 | 0.0 | 85.41 Neigh | 0.038729 | 0.038729 | 0.038729 | 0.0 | 2.85 Comm | 0.03903 | 0.03903 | 0.03903 | 0.0 | 2.87 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.02 Modify | 0.0017419 | 0.0017419 | 0.0017419 | 0.0 | 0.13 Other | | 0.1186 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22824 ave 22824 max 22824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22824 Ave neighs/atom = 196.759 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114360 -410.46712 -410.46712 -299.94127 -275.518 278.47564 -902.78146 -410.46712 0 114400 -410.47092 -410.47092 2.398662 7.4392013 4.658591 -4.9018064 -410.47092 0 114500 -410.47107 -410.47107 0.16679052 -0.37289627 0.83889753 0.03437031 -410.47107 0 114600 -410.47107 -410.47107 0.6663024 1.0242848 -0.069543544 1.0441659 -410.47107 0 114700 -410.47107 -410.47107 0.62461682 1.52843 0.19827038 0.14715005 -410.47107 0 114800 -410.47107 -410.47107 0.13202879 0.16934847 0.15655358 0.070184323 -410.47107 0 114900 -410.47107 -410.47107 0.089126655 0.036097645 0.21714097 0.014141348 -410.47107 0 115000 -410.47107 -410.47107 0.0077728663 0.0088103168 0.0035043783 0.011003904 -410.47107 0 115100 -410.47107 -410.47107 -0.00056951234 -0.00015675809 -0.001371955 -0.00017982397 -410.47107 0 115200 -410.47107 -410.47107 -0.0011532159 -0.00045603698 -0.0011783137 -0.001825297 -410.47107 0 115300 -410.47107 -410.47107 -0.0076340951 -0.0063217118 -0.0093093839 -0.0072711894 -410.47107 0 115361 -410.47107 -410.47107 0.00017602467 -0.00011646271 0.0003667866 0.00027775011 -410.47107 0 Loop time of 1.22579 on 1 procs for 1001 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.467123508 -410.471067622 -410.471067622 Force two-norm initial, final = 0.875185 9.89653e-07 Force max component initial, final = 0.772625 3.13758e-07 Final line search alpha, max atom move = 1 3.13758e-07 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0446 | 1.0446 | 1.0446 | 0.0 | 85.22 Neigh | 0.039069 | 0.039069 | 0.039069 | 0.0 | 3.19 Comm | 0.035341 | 0.035341 | 0.035341 | 0.0 | 2.88 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 0.09 Other | | 0.1055 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115361 -410.52621 -410.52621 -211.52826 -312.30029 317.89976 -640.18426 -410.52621 0 115400 -410.52804 -410.52804 72.519001 107.73756 103.06632 6.7531175 -410.52804 0 115500 -410.52828 -410.52828 12.269341 12.309245 22.538361 1.9604165 -410.52828 0 115600 -410.52831 -410.52831 6.6188874 8.2369107 16.683725 -5.0639735 -410.52831 0 115700 -410.52831 -410.52831 2.0139334 2.7665353 5.1472829 -1.872018 -410.52831 0 115800 -410.52831 -410.52831 -0.69676284 -0.78807703 -1.1936705 -0.10854097 -410.52831 0 115900 -410.52831 -410.52831 -1.1537769 -1.4126279 -2.3195583 0.27085547 -410.52831 0 116000 -410.52831 -410.52831 -0.32559906 -0.40987667 -0.68866908 0.12174856 -410.52831 0 116100 -410.52831 -410.52831 -0.090649607 -0.10017035 -0.14556832 -0.026210147 -410.52831 0 116118 -410.52831 -410.52831 -0.0073288825 0.0018920635 0.020242242 -0.044120953 -410.52831 0 Loop time of 1.10952 on 1 procs for 757 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.526206084 -410.528309849 -410.528309849 Force two-norm initial, final = 0.689176 6.03639e-05 Force max component initial, final = 0.547776 3.77578e-05 Final line search alpha, max atom move = 1 3.77578e-05 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79892 | 0.79892 | 0.79892 | 0.0 | 72.01 Neigh | 0.18866 | 0.18866 | 0.18866 | 0.0 | 17.00 Comm | 0.039211 | 0.039211 | 0.039211 | 0.0 | 3.53 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.08 Other | | 0.08172 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22640 ave 22640 max 22640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22640 Ave neighs/atom = 195.172 Neighbor list builds = 364 Dangerous builds = 328 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116118 -410.55953 -410.55953 -120.67898 -344.20988 350.42366 -368.25073 -410.55953 0 116200 -410.5603 -410.5603 -0.26711001 1.6367512 -0.5036503 -1.9344309 -410.5603 0 116300 -410.5603 -410.5603 -0.17514998 0.4767476 -0.6633411 -0.33885644 -410.5603 0 116400 -410.5603 -410.5603 -0.3888391 0.34666402 -1.5017839 -0.011397398 -410.5603 0 116500 -410.5603 -410.5603 -0.10712206 -0.14719502 0.056167823 -0.23033898 -410.5603 0 116600 -410.5603 -410.5603 0.016690686 -0.0069673353 0.056674189 0.00036520383 -410.5603 0 116700 -410.5603 -410.5603 -0.040004612 -0.17003757 -0.026234951 0.076258686 -410.5603 0 116800 -410.5603 -410.5603 -0.0013496538 -0.002649671 -0.0090798999 0.0076806096 -410.5603 0 116889 -410.5603 -410.5603 0.0076652566 0.005039245 0.0051906444 0.012765881 -410.5603 0 Loop time of 0.948378 on 1 procs for 771 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.559533161 -410.560300218 -410.560300218 Force two-norm initial, final = 0.534241 1.29258e-05 Force max component initial, final = 0.315045 1.09222e-05 Final line search alpha, max atom move = 1 1.09222e-05 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80702 | 0.80702 | 0.80702 | 0.0 | 85.10 Neigh | 0.031256 | 0.031256 | 0.031256 | 0.0 | 3.30 Comm | 0.027307 | 0.027307 | 0.027307 | 0.0 | 2.88 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.09 Other | | 0.08178 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22648 ave 22648 max 22648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22648 Ave neighs/atom = 195.241 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 : 116889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116889 -410.56736 -410.56736 -7.1200873 -346.75119 399.34543 -73.954499 -410.56736 0 116900 -410.56751 -410.56751 1.5414355 17.123769 15.36069 -27.860153 -410.56751 0 117000 -410.56751 -410.56751 -0.54700841 -0.44705029 -0.57839997 -0.61557498 -410.56751 0 117100 -410.56751 -410.56751 -0.57591643 -0.53482574 -1.6424018 0.44947828 -410.56751 0 117200 -410.56751 -410.56751 0.01109871 0.006168349 0.030428654 -0.0033008716 -410.56751 0 117300 -410.56751 -410.56751 0.027641907 0.034988806 0.039845008 0.0080919065 -410.56751 0 117400 -410.56751 -410.56751 1.6078639e-05 -0.00022190219 0.0011286085 -0.00085847041 -410.56751 0 117500 -410.56751 -410.56751 -2.6676857e-05 4.0389636e-05 -0.00011772195 -2.6982577e-06 -410.56751 0 117600 -410.56751 -410.56751 -3.5414663e-06 -3.2426725e-06 -3.6870792e-06 -3.6946473e-06 -410.56751 0 117700 -410.56751 -410.56751 2.4083411e-08 1.1062397e-07 -1.1185021e-07 7.3476478e-08 -410.56751 0 117789 -410.56751 -410.56751 -5.9006528e-10 -1.0383535e-10 4.4297512e-09 -6.0961117e-09 -410.56751 0 Loop time of 1.08873 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 = -410.567359244 -410.56751469 -410.56751469 Force two-norm initial, final = 0.457662 6.60138e-12 Force max component initial, final = 0.341608 5.21496e-12 Final line search alpha, max atom move = 1 5.21496e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95307 | 0.95307 | 0.95307 | 0.0 | 87.54 Neigh | 0.0077467 | 0.0077467 | 0.0077467 | 0.0 | 0.71 Comm | 0.02999 | 0.02999 | 0.02999 | 0.0 | 2.75 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00097775 | 0.00097775 | 0.00097775 | 0.0 | 0.09 Other | | 0.09675 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22648 ave 22648 max 22648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22648 Ave neighs/atom = 195.241 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 : 117789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117789 -410.54906 -410.54906 56.935936 3.1269355 -39.042755 206.72363 -410.54906 0 117800 -410.54923 -410.54923 -21.616851 -10.953529 -37.691168 -16.205855 -410.54923 0 117900 -410.54926 -410.54926 2.0226275 1.9310178 -0.46423429 4.6010989 -410.54926 0 118000 -410.54926 -410.54926 -1.0412878 -1.9347679 -0.093928589 -1.0951669 -410.54926 0 118100 -410.54926 -410.54926 0.00087495144 0.0076823306 0.00030054586 -0.0053580221 -410.54926 0 118200 -410.54926 -410.54926 -0.0030959927 -0.0043862975 -0.0019643216 -0.0029373591 -410.54926 0 118300 -410.54926 -410.54926 -5.9582445e-05 -1.1579729e-05 0.00011435683 -0.00028152443 -410.54926 0 118400 -410.54926 -410.54926 -5.4293621e-05 0.00030043724 -0.00025072964 -0.00021258847 -410.54926 0 118500 -410.54926 -410.54926 -3.6495048e-05 -3.5636026e-05 -3.5726367e-05 -3.8122752e-05 -410.54926 0 118600 -410.54926 -410.54926 3.244045e-08 2.0111397e-08 -1.4109729e-08 9.1319682e-08 -410.54926 0 118689 -410.54926 -410.54926 -2.4977647e-08 -1.660343e-08 -3.9413499e-08 -1.8916011e-08 -410.54926 0 Loop time of 1.09983 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 = -410.549064274 -410.549260734 -410.549260734 Force two-norm initial, final = 0.188008 4.01278e-11 Force max component initial, final = 0.176836 3.37181e-11 Final line search alpha, max atom move = 1 3.37181e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95895 | 0.95895 | 0.95895 | 0.0 | 87.19 Neigh | 0.011822 | 0.011822 | 0.011822 | 0.0 | 1.07 Comm | 0.030562 | 0.030562 | 0.030562 | 0.0 | 2.78 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.0010138 | 0.0010138 | 0.0010138 | 0.0 | 0.09 Other | | 0.09728 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22648 ave 22648 max 22648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22648 Ave neighs/atom = 195.241 Neighbor list builds = 20 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118689 -410.5317 -410.5317 66.003332 -424.79859 414.53372 208.27486 -410.5317 0 118700 -410.53201 -410.53201 15.712295 23.891017 6.9877502 16.258118 -410.53201 0 118800 -410.53206 -410.53206 -0.8607299 -0.3980275 -1.1614989 -1.0226633 -410.53206 0 118900 -410.53206 -410.53206 -0.19209053 -0.8829569 0.44875306 -0.14206776 -410.53206 0 119000 -410.53206 -410.53206 0.087725678 0.049240247 0.023649615 0.19028717 -410.53206 0 119100 -410.53206 -410.53206 0.023917309 0.026650145 0.018024828 0.027076953 -410.53206 0 119200 -410.53206 -410.53206 -0.035396638 -0.023751807 -0.053349659 -0.029088448 -410.53206 0 119300 -410.53206 -410.53206 -0.011911216 -0.0017727128 -0.01735571 -0.016605225 -410.53206 0 119400 -410.53206 -410.53206 0.00037476769 -0.00018402299 0.0016973402 -0.00038901418 -410.53206 0 119493 -410.53206 -410.53206 2.9504409e-06 6.3851826e-06 7.4329595e-06 -4.9668195e-06 -410.53206 0 Loop time of 0.96561 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 = -410.531700044 -410.532058107 -410.532058107 Force two-norm initial, final = 0.54116 2.07804e-08 Force max component initial, final = 0.363394 6.35675e-09 Final line search alpha, max atom move = 1 6.35675e-09 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83849 | 0.83849 | 0.83849 | 0.0 | 86.84 Neigh | 0.015922 | 0.015922 | 0.015922 | 0.0 | 1.65 Comm | 0.026808 | 0.026808 | 0.026808 | 0.0 | 2.78 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.09 Other | | 0.08338 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 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 : 119493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119493 -410.49903 -410.49903 124.75088 -428.27176 418.42572 384.09868 -410.49903 0 119500 -410.49963 -410.49963 -25.61182 -16.829843 -35.278934 -24.726684 -410.49963 0 119600 -410.49982 -410.49982 -1.7667842 -1.4174153 -2.6248594 -1.2580779 -410.49982 0 119700 -410.49982 -410.49982 -0.12990718 -0.97120687 1.0766347 -0.4951494 -410.49982 0 119800 -410.49982 -410.49982 0.10113903 0.11123066 0.083816238 0.1083702 -410.49982 0 119900 -410.49982 -410.49982 0.0088356505 0.0092166116 0.010136045 0.0071542944 -410.49982 0 120000 -410.49982 -410.49982 0.0079331745 0.020285818 0.0076311733 -0.0041174674 -410.49982 0 120100 -410.49982 -410.49982 0.0017623076 0.0021730741 0.0011498619 0.0019639868 -410.49982 0 120200 -410.49982 -410.49982 -6.7576232e-05 -4.3667735e-05 -1.9225465e-05 -0.0001398355 -410.49982 0 120300 -410.49982 -410.49982 -2.0805199e-06 7.9272448e-06 -1.6694565e-06 -1.2499348e-05 -410.49982 0 120360 -410.49982 -410.49982 -5.8108149e-08 -5.7635892e-08 -6.6606178e-08 -5.0082378e-08 -410.49982 0 Loop time of 1.09015 on 1 procs for 867 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.499033925 -410.499820224 -410.499820224 Force two-norm initial, final = 0.616604 1.0287e-10 Force max component initial, final = 0.366384 5.6969e-11 Final line search alpha, max atom move = 1 5.6969e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94787 | 0.94787 | 0.94787 | 0.0 | 86.95 Neigh | 0.015765 | 0.015765 | 0.015765 | 0.0 | 1.45 Comm | 0.030138 | 0.030138 | 0.030138 | 0.0 | 2.76 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.000947 | 0.000947 | 0.000947 | 0.0 | 0.09 Other | | 0.09524 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 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 : 120360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120360 -410.45827 -410.45827 160.52614 -373.16174 384.73769 470.00248 -410.45827 0 120400 -410.45927 -410.45927 -1.8767028 -21.465825 16.465196 -0.62947893 -410.45927 0 120500 -410.45931 -410.45931 0.45206972 -1.6820811 2.8188404 0.21944988 -410.45931 0 120600 -410.45931 -410.45931 0.35776091 0.8385527 -0.099128451 0.3338585 -410.45931 0 120700 -410.45931 -410.45931 0.0054170935 0.0082311485 0.0038854014 0.0041347307 -410.45931 0 120800 -410.45931 -410.45931 -0.0016739209 -0.0015977919 -0.00092196373 -0.0025020071 -410.45931 0 120900 -410.45931 -410.45931 -2.5483392e-05 0.0001863667 -3.9962548e-05 -0.00022285433 -410.45931 0 121000 -410.45931 -410.45931 4.6565642e-06 1.047432e-05 5.5305536e-07 2.9423168e-06 -410.45931 0 121100 -410.45931 -410.45931 -4.392157e-08 -3.689116e-08 -2.5959577e-08 -6.8913974e-08 -410.45931 0 121200 -410.45931 -410.45931 -6.9455344e-10 6.2497121e-10 -3.0234094e-09 3.1477785e-10 -410.45931 0 121300 -410.45931 -410.45931 5.6247642e-10 1.2177251e-09 3.1793863e-10 1.5176547e-10 -410.45931 0 121400 -410.45931 -410.45931 -3.1084594e-09 -4.2837347e-09 -2.7373571e-09 -2.3042863e-09 -410.45931 0 121416 -410.45931 -410.45931 -2.4197037e-09 -6.3245719e-09 -1.8857201e-09 9.5118097e-10 -410.45931 0 Loop time of 1.27407 on 1 procs for 1056 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.458271517 -410.459309654 -410.459309654 Force two-norm initial, final = 0.621795 5.89335e-12 Force max component initial, final = 0.402119 5.41352e-12 Final line search alpha, max atom move = 1 5.41352e-12 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1055 | 1.1055 | 1.1055 | 0.0 | 86.77 Neigh | 0.021506 | 0.021506 | 0.021506 | 0.0 | 1.69 Comm | 0.035496 | 0.035496 | 0.035496 | 0.0 | 2.79 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.02 Modify | 0.0011363 | 0.0011363 | 0.0011363 | 0.0 | 0.09 Other | | 0.1102 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22880 ave 22880 max 22880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22880 Ave neighs/atom = 197.241 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 : 121416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121416 -410.41582 -410.41582 174.15204 -298.53851 327.59069 493.40396 -410.41582 0 121500 -410.41688 -410.41688 -7.7763948 -3.1630426 -17.402853 -2.7632889 -410.41688 0 121600 -410.41689 -410.41689 0.67952882 0.029026093 1.3895138 0.62004656 -410.41689 0 121700 -410.41689 -410.41689 0.10885072 0.20613887 -0.020662904 0.1410762 -410.41689 0 121746 -410.41689 -410.41689 0.027110686 0.044513307 0.030078732 0.0067400201 -410.41689 0 Loop time of 0.403723 on 1 procs for 330 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.415818823 -410.416888682 -410.416888682 Force two-norm initial, final = 0.580984 6.44449e-05 Force max component initial, final = 0.422184 3.81029e-05 Final line search alpha, max atom move = 1 3.81029e-05 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33655 | 0.33655 | 0.33655 | 0.0 | 83.36 Neigh | 0.021882 | 0.021882 | 0.021882 | 0.0 | 5.42 Comm | 0.011847 | 0.011847 | 0.011847 | 0.0 | 2.93 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.09 Other | | 0.03302 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22888 ave 22888 max 22888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22888 Ave neighs/atom = 197.31 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 : 121746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121746 -410.3767 -410.3767 193.6267 -197.44234 299.03565 479.28679 -410.3767 0 121800 -410.3776 -410.3776 -6.7803021 -6.8361497 -5.870474 -7.6342826 -410.3776 0 121900 -410.37763 -410.37763 -1.9189783 -2.4507709 -0.51396064 -2.7922033 -410.37763 0 122000 -410.37763 -410.37763 1.4431924 2.2346233 2.6328573 -0.53790361 -410.37763 0 122100 -410.37763 -410.37763 -0.64317577 -1.0972416 -0.090617705 -0.741668 -410.37763 0 122200 -410.37763 -410.37763 0.04277354 -0.0076552313 0.066799734 0.069176118 -410.37763 0 122300 -410.37763 -410.37763 0.034760225 0.036598109 0.012429574 0.055252992 -410.37763 0 122305 -410.37763 -410.37763 -0.0093532336 -0.011165988 -0.016504542 -0.00038917085 -410.37763 0 Loop time of 0.687702 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 = -410.376698611 -410.377629547 -410.377629547 Force two-norm initial, final = 0.524913 2.01193e-05 Force max component initial, final = 0.410152 1.41238e-05 Final line search alpha, max atom move = 1 1.41238e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59121 | 0.59121 | 0.59121 | 0.0 | 85.97 Neigh | 0.017857 | 0.017857 | 0.017857 | 0.0 | 2.60 Comm | 0.019388 | 0.019388 | 0.019388 | 0.0 | 2.82 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.08 Other | | 0.05853 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22872 ave 22872 max 22872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22872 Ave neighs/atom = 197.172 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 : 122305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122305 -410.34465 -410.34465 193.4118 -100.69389 255.63386 425.29544 -410.34465 0 122400 -410.34531 -410.34531 0.5716851 -0.17739265 0.71321319 1.1792348 -410.34531 0 122500 -410.34531 -410.34531 -0.87109827 -1.0264822 -2.2301186 0.64330599 -410.34531 0 122600 -410.34531 -410.34531 -0.038010777 -0.058547716 0.0096298232 -0.065114437 -410.34531 0 122700 -410.34531 -410.34531 0.075912619 0.04030697 0.09077898 0.096651907 -410.34531 0 122800 -410.34531 -410.34531 -0.0086758703 -0.0046745142 -0.0031003707 -0.018252726 -410.34531 0 122900 -410.34531 -410.34531 8.3429362e-05 0.00010845022 -2.3605529e-05 0.00016544339 -410.34531 0 123000 -410.34531 -410.34531 -3.6422803e-05 -4.7357339e-05 -1.1619729e-05 -5.0291342e-05 -410.34531 0 123100 -410.34531 -410.34531 -1.2984317e-08 1.4256344e-07 -1.3863566e-07 -4.288073e-08 -410.34531 0 123200 -410.34531 -410.34531 -2.4792623e-09 1.6555734e-09 -4.7710306e-09 -4.3223299e-09 -410.34531 0 123300 -410.34531 -410.34531 7.7151452e-10 4.5511409e-09 1.8605365e-09 -4.0971339e-09 -410.34531 0 123345 -410.34531 -410.34531 -6.7235575e-11 2.7538763e-09 -2.4309104e-09 -5.2467259e-10 -410.34531 0 Loop time of 1.28381 on 1 procs for 1040 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.344650266 -410.345314389 -410.345314389 Force two-norm initial, final = 0.443592 3.4761e-12 Force max component initial, final = 0.363998 2.35757e-12 Final line search alpha, max atom move = 1 2.35757e-12 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.117 | 1.117 | 1.117 | 0.0 | 87.01 Neigh | 0.018074 | 0.018074 | 0.018074 | 0.0 | 1.41 Comm | 0.035478 | 0.035478 | 0.035478 | 0.0 | 2.76 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.0011151 | 0.0011151 | 0.0011151 | 0.0 | 0.09 Other | | 0.1119 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22888 ave 22888 max 22888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22888 Ave neighs/atom = 197.31 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 : 123345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123345 -410.32277 -410.32277 172.24654 -20.455741 194.07858 343.11678 -410.32277 0 123400 -410.32314 -410.32314 14.113582 15.756468 30.193541 -3.6092637 -410.32314 0 123500 -410.32314 -410.32314 0.12241496 0.28616139 0.38203649 -0.30095298 -410.32314 0 123600 -410.32314 -410.32314 -0.2714144 -0.29144042 -0.20979548 -0.31300731 -410.32314 0 123700 -410.32314 -410.32314 -0.00072231895 0.0039756079 0.006250872 -0.012393437 -410.32314 0 123800 -410.32314 -410.32314 -0.068948781 -0.073927072 -0.069127146 -0.063792125 -410.32314 0 123900 -410.32314 -410.32314 -0.011552165 -0.0091333478 -0.022066048 -0.0034571 -410.32314 0 124000 -410.32314 -410.32314 -0.0014909224 -0.0016046008 -0.0024528075 -0.00041535888 -410.32314 0 124100 -410.32314 -410.32314 8.019601e-05 8.0516019e-05 5.9738853e-05 0.00010033316 -410.32314 0 124200 -410.32314 -410.32314 1.2298853e-09 1.5175071e-08 -3.5551097e-08 2.4065681e-08 -410.32314 0 124242 -410.32314 -410.32314 1.9225004e-08 2.6433099e-08 2.5257056e-09 2.8716206e-08 -410.32314 0 Loop time of 1.12684 on 1 procs for 897 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.322774536 -410.323144145 -410.323144145 Force two-norm initial, final = 0.344353 7.03237e-11 Force max component initial, final = 0.293705 2.45809e-11 Final line search alpha, max atom move = 1 2.45809e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97503 | 0.97503 | 0.97503 | 0.0 | 86.53 Neigh | 0.020622 | 0.020622 | 0.020622 | 0.0 | 1.83 Comm | 0.031488 | 0.031488 | 0.031488 | 0.0 | 2.79 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.02 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.09 Other | | 0.09852 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22868 ave 22868 max 22868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22868 Ave neighs/atom = 197.138 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 : 124242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124242 -410.31264 -410.31264 152.44169 74.786507 130.70495 251.83361 -410.31264 0 124300 -410.31278 -410.31278 10.022536 16.507124 3.5964416 9.9640436 -410.31278 0 124400 -410.31279 -410.31279 0.5671504 1.2241787 1.0547706 -0.57749809 -410.31279 0 124500 -410.31279 -410.31279 -0.014308934 -0.028410587 -0.028373701 0.013857488 -410.31279 0 124600 -410.31279 -410.31279 -0.0041371942 -0.0010400123 -0.0072634136 -0.0041081568 -410.31279 0 124700 -410.31279 -410.31279 0.00018950546 0.0004356167 7.9644364e-05 5.3255317e-05 -410.31279 0 124800 -410.31279 -410.31279 -6.4736594e-06 -6.2373439e-06 -8.1852516e-06 -4.9983826e-06 -410.31279 0 124900 -410.31279 -410.31279 -1.9113437e-07 -3.0075241e-07 -9.8926438e-08 -1.7372426e-07 -410.31279 0 124983 -410.31279 -410.31279 -1.0389058e-08 -6.0138792e-09 -1.3208291e-08 -1.1945005e-08 -410.31279 0 Loop time of 0.915164 on 1 procs for 741 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.312639464 -410.3127906 -410.3127906 Force two-norm initial, final = 0.253881 1.73229e-11 Force max component initial, final = 0.215595 1.13087e-11 Final line search alpha, max atom move = 1 1.13087e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79394 | 0.79394 | 0.79394 | 0.0 | 86.75 Neigh | 0.016016 | 0.016016 | 0.016016 | 0.0 | 1.75 Comm | 0.025405 | 0.025405 | 0.025405 | 0.0 | 2.78 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.08 Other | | 0.07889 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22860 ave 22860 max 22860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22860 Ave neighs/atom = 197.069 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 : 124983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124983 -410.31401 -410.31401 113.78555 149.86564 60.65034 130.84066 -410.31401 0 125000 -410.31404 -410.31404 -0.7215945 -11.25019 7.6239806 1.4614254 -410.31404 0 125100 -410.31405 -410.31405 -0.14778423 0.66394794 0.019924719 -1.1272254 -410.31405 0 125200 -410.31405 -410.31405 0.48145791 0.97594907 -0.17651514 0.6449398 -410.31405 0 125300 -410.31405 -410.31405 0.044090329 -0.049389201 0.034077061 0.14758313 -410.31405 0 125400 -410.31405 -410.31405 -0.0016479802 0.0039186816 -0.010176035 0.0013134125 -410.31405 0 125499 -410.31405 -410.31405 1.3060007e-05 5.6326412e-05 -7.7180718e-06 -9.4283177e-06 -410.31405 0 Loop time of 0.664126 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 = -410.314005721 -410.314045716 -410.314045716 Force two-norm initial, final = 0.178835 1.80456e-07 Force max component initial, final = 0.128314 4.82272e-08 Final line search alpha, max atom move = 1 4.82272e-08 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5755 | 0.5755 | 0.5755 | 0.0 | 86.66 Neigh | 0.011163 | 0.011163 | 0.011163 | 0.0 | 1.68 Comm | 0.018475 | 0.018475 | 0.018475 | 0.0 | 2.78 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.09 Other | | 0.05826 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22868 ave 22868 max 22868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22868 Ave neighs/atom = 197.138 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 : 125499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125499 -410.32664 -410.32664 34.595361 188.73997 -46.204068 -38.749823 -410.32664 0 125500 -410.32665 -410.32665 -59.741187 -36.87795 -88.764048 -53.581561 -410.32665 0 125600 -410.32673 -410.32673 -3.4891248 7.5626543 -5.4134026 -12.616626 -410.32673 0 125700 -410.32673 -410.32673 -0.20739121 -0.20159998 -0.21370284 -0.20687082 -410.32673 0 125800 -410.32673 -410.32673 -0.14110192 -0.13158618 -0.14502571 -0.14669388 -410.32673 0 125900 -410.32673 -410.32673 -0.04779431 -0.19759697 0.20313906 -0.14892503 -410.32673 0 126000 -410.32673 -410.32673 -0.0012067415 -0.0029489407 0.00010429555 -0.00077557944 -410.32673 0 126100 -410.32673 -410.32673 -0.00025389778 -0.00015193217 -0.0026250278 0.0020152666 -410.32673 0 126188 -410.32673 -410.32673 -0.0014957869 -0.0017792133 -0.00081291693 -0.0018952304 -410.32673 0 Loop time of 0.871759 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 = -410.326640898 -410.326730713 -410.326730713 Force two-norm initial, final = 0.174237 2.58282e-06 Force max component initial, final = 0.161612 1.62292e-06 Final line search alpha, max atom move = 1 1.62292e-06 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7653 | 0.7653 | 0.7653 | 0.0 | 87.79 Neigh | 0.0054407 | 0.0054407 | 0.0054407 | 0.0 | 0.62 Comm | 0.023846 | 0.023846 | 0.023846 | 0.0 | 2.74 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.08 Other | | 0.07629 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22884 ave 22884 max 22884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22884 Ave neighs/atom = 197.276 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 : 126188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126188 -410.34939 -410.34939 -39.127598 213.45592 -143.56334 -187.27537 -410.34939 0 126200 -410.34966 -410.34966 0.18466841 2.3129034 2.0559138 -3.814812 -410.34966 0 126300 -410.34969 -410.34969 -0.18945306 0.83303064 0.81161118 -2.213001 -410.34969 0 126400 -410.34969 -410.34969 0.59885006 0.72251434 0.193221 0.88081485 -410.34969 0 126500 -410.34969 -410.34969 0.13615852 0.11623235 0.17680183 0.11544137 -410.34969 0 126600 -410.34969 -410.34969 0.031676264 -0.046199359 0.063474343 0.077753809 -410.34969 0 126700 -410.34969 -410.34969 0.00060464094 0.00026287858 0.0020695187 -0.0005184745 -410.34969 0 126800 -410.34969 -410.34969 2.8246166e-06 1.0919913e-05 2.9968725e-06 -5.4429352e-06 -410.34969 0 126900 -410.34969 -410.34969 -4.248065e-08 -9.8957791e-08 -8.8933384e-08 6.0449226e-08 -410.34969 0 126909 -410.34969 -410.34969 -7.2360816e-09 -8.081185e-08 -6.6944678e-08 1.2604828e-07 -410.34969 0 Loop time of 0.884296 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.349388897 -410.349691083 -410.349691083 Force two-norm initial, final = 0.281282 2.49706e-10 Force max component initial, final = 0.18278 1.0794e-10 Final line search alpha, max atom move = 1 1.0794e-10 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76948 | 0.76948 | 0.76948 | 0.0 | 87.02 Neigh | 0.013966 | 0.013966 | 0.013966 | 0.0 | 1.58 Comm | 0.02435 | 0.02435 | 0.02435 | 0.0 | 2.75 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.09 Other | | 0.07553 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22900 ave 22900 max 22900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22900 Ave neighs/atom = 197.414 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 : 126909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126909 -410.37925 -410.37925 -71.699785 261.48396 -195.37107 -281.21224 -410.37925 0 127000 -410.37981 -410.37981 -11.045935 -20.232614 3.0206915 -15.925882 -410.37981 0 127100 -410.37981 -410.37981 -0.17702219 -1.125504 0.11644007 0.47799735 -410.37981 0 127200 -410.37981 -410.37981 -0.053630066 -0.11152234 -0.013997397 -0.035370463 -410.37981 0 127300 -410.37981 -410.37981 0.15888836 0.028435131 0.30158546 0.14664448 -410.37981 0 127400 -410.37981 -410.37981 0.0072983477 0.0024581233 0.013565939 0.0058709805 -410.37981 0 127500 -410.37981 -410.37981 0.00091563048 0.00061782645 0.00098381666 0.0011452483 -410.37981 0 127600 -410.37981 -410.37981 5.0720675e-05 7.3571634e-05 3.0354753e-05 4.8235639e-05 -410.37981 0 127700 -410.37981 -410.37981 4.1407109e-06 2.1353686e-06 3.937639e-07 9.8930004e-06 -410.37981 0 127800 -410.37981 -410.37981 -2.171827e-09 -1.3206034e-09 -5.2571927e-09 6.2315198e-11 -410.37981 0 127872 -410.37981 -410.37981 -2.5090168e-09 -4.0225016e-09 -1.6768232e-09 -1.8277257e-09 -410.37981 0 Loop time of 1.23914 on 1 procs for 963 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.379253606 -410.379811126 -410.379811126 Force two-norm initial, final = 0.380234 4.3564e-12 Force max component initial, final = 0.24079 3.44339e-12 Final line search alpha, max atom move = 1 3.44339e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0681 | 1.0681 | 1.0681 | 0.0 | 86.20 Neigh | 0.028394 | 0.028394 | 0.028394 | 0.0 | 2.29 Comm | 0.034514 | 0.034514 | 0.034514 | 0.0 | 2.79 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.0011084 | 0.0011084 | 0.0011084 | 0.0 | 0.09 Other | | 0.1068 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22904 ave 22904 max 22904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22904 Ave neighs/atom = 197.448 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 : 127872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127872 -410.41246 -410.41246 -84.363673 316.14504 -231.62802 -337.60804 -410.41246 0 127900 -410.41317 -410.41317 18.918498 -22.411445 20.121092 59.045847 -410.41317 0 128000 -410.4132 -410.4132 3.6682777 6.8669194 1.6394011 2.4985127 -410.4132 0 128100 -410.4132 -410.4132 -0.18319291 0.22934032 0.071791328 -0.85071037 -410.4132 0 128200 -410.4132 -410.4132 -0.33316013 -0.27956111 -0.49891632 -0.22100297 -410.4132 0 128300 -410.4132 -410.4132 0.11601334 0.016923117 0.17703379 0.15408311 -410.4132 0 128400 -410.4132 -410.4132 0.10487545 0.056842632 0.20272463 0.055059096 -410.4132 0 128500 -410.4132 -410.4132 0.050664697 0.056707056 0.04920188 0.046085154 -410.4132 0 128600 -410.4132 -410.4132 0.0028576948 0.0016143695 0.0036131334 0.0033455816 -410.4132 0 128700 -410.4132 -410.4132 -0.00037904287 -0.00033180231 -0.00032284862 -0.00048247769 -410.4132 0 128732 -410.4132 -410.4132 4.3053343e-07 1.5369868e-06 1.4574619e-06 -1.7028484e-06 -410.4132 0 Loop time of 1.0863 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 = -410.41246099 -410.413203864 -410.413203864 Force two-norm initial, final = 0.454991 3.22254e-09 Force max component initial, final = 0.289063 1.45814e-09 Final line search alpha, max atom move = 1 1.45814e-09 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92959 | 0.92959 | 0.92959 | 0.0 | 85.57 Neigh | 0.033064 | 0.033064 | 0.033064 | 0.0 | 3.04 Comm | 0.030453 | 0.030453 | 0.030453 | 0.0 | 2.80 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 0.09 Other | | 0.09208 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22904 ave 22904 max 22904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22904 Ave neighs/atom = 197.448 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 : 128732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128732 -410.44495 -410.44495 -116.71229 321.42918 -294.4835 -377.08256 -410.44495 0 128800 -410.4458 -410.4458 -2.705359 -2.9146638 -0.049222687 -5.1521903 -410.4458 0 128900 -410.44581 -410.44581 0.46907081 -0.22844592 1.2034093 0.43224903 -410.44581 0 129000 -410.44581 -410.44581 -0.05041256 -0.27901922 -0.049359517 0.17714106 -410.44581 0 129100 -410.44581 -410.44581 -0.010926287 -0.004255584 -0.014267862 -0.014255415 -410.44581 0 129200 -410.44581 -410.44581 -6.0001976e-05 0.0017984282 -0.0019165097 -6.192445e-05 -410.44581 0 129300 -410.44581 -410.44581 -8.6348826e-06 1.2037426e-05 -2.8631787e-05 -9.3102871e-06 -410.44581 0 129400 -410.44581 -410.44581 -2.5319657e-08 -3.1714065e-07 -2.6986643e-07 5.1104811e-07 -410.44581 0 129500 -410.44581 -410.44581 2.6610673e-07 3.6228716e-07 1.3724678e-07 2.9878624e-07 -410.44581 0 129564 -410.44581 -410.44581 1.7243527e-08 2.627529e-09 1.8142601e-08 3.0960451e-08 -410.44581 0 Loop time of 1.08483 on 1 procs for 832 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.444949832 -410.44580923 -410.44580923 Force two-norm initial, final = 0.505059 3.08747e-11 Force max component initial, final = 0.322842 2.65094e-11 Final line search alpha, max atom move = 1 2.65094e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93376 | 0.93376 | 0.93376 | 0.0 | 86.07 Neigh | 0.025923 | 0.025923 | 0.025923 | 0.0 | 2.39 Comm | 0.030478 | 0.030478 | 0.030478 | 0.0 | 2.81 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00097442 | 0.00097442 | 0.00097442 | 0.0 | 0.09 Other | | 0.09353 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22888 ave 22888 max 22888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22888 Ave neighs/atom = 197.31 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 : 129564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129564 -410.47274 -410.47274 -129.94595 322.62342 -345.24098 -367.22029 -410.47274 0 129600 -410.47345 -410.47345 -20.334963 -1.6065329 -30.812977 -28.58538 -410.47345 0 129700 -410.47349 -410.47349 1.0040125 2.6487362 -1.5102822 1.8735836 -410.47349 0 129800 -410.47349 -410.47349 0.46316718 0.64560492 1.0066429 -0.26274623 -410.47349 0 129900 -410.47349 -410.47349 0.0027153167 -0.0019046434 -0.0011718203 0.011222414 -410.47349 0 130000 -410.47349 -410.47349 3.4413828e-05 -2.4859398e-05 0.00024306829 -0.00011496741 -410.47349 0 130100 -410.47349 -410.47349 9.3187996e-07 -2.9027809e-05 8.9628218e-05 -5.7804769e-05 -410.47349 0 130200 -410.47349 -410.47349 -8.6669149e-08 -5.1998875e-07 -3.8076463e-07 6.4074593e-07 -410.47349 0 130300 -410.47349 -410.47349 3.7082579e-09 1.4715724e-08 3.4299922e-09 -7.0209424e-09 -410.47349 0 130345 -410.47349 -410.47349 6.4522766e-09 -1.0624429e-09 5.2591895e-09 1.5160083e-08 -410.47349 0 Loop time of 1.00301 on 1 procs for 781 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.472736697 -410.473488597 -410.473488597 Force two-norm initial, final = 0.521133 1.38284e-11 Force max component initial, final = 0.31437 1.29791e-11 Final line search alpha, max atom move = 1 1.29791e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86281 | 0.86281 | 0.86281 | 0.0 | 86.02 Neigh | 0.024377 | 0.024377 | 0.024377 | 0.0 | 2.43 Comm | 0.028174 | 0.028174 | 0.028174 | 0.0 | 2.81 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.09 Other | | 0.08659 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22676 ave 22676 max 22676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22676 Ave neighs/atom = 195.483 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 : 130345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130345 -410.49055 -410.49055 -79.74282 355.13059 -358.77529 -235.58376 -410.49055 0 130400 -410.49092 -410.49092 2.540846 -2.6631093 -3.5541641 13.839811 -410.49092 0 130500 -410.49093 -410.49093 -0.99768852 -1.1937283 -1.2776538 -0.52168346 -410.49093 0 130600 -410.49093 -410.49093 -0.11053716 -0.12633417 -0.13049405 -0.074783274 -410.49093 0 130700 -410.49093 -410.49093 0.010782731 0.01138344 0.0094581449 0.011506608 -410.49093 0 130752 -410.49093 -410.49093 0.0083470615 0.061564566 -0.035012906 -0.0015104751 -410.49093 0 Loop time of 0.524991 on 1 procs for 407 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.490548434 -410.490930149 -410.490930149 Force two-norm initial, final = 0.480875 6.44873e-05 Force max component initial, final = 0.307108 5.26775e-05 Final line search alpha, max atom move = 1 5.26775e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45285 | 0.45285 | 0.45285 | 0.0 | 86.26 Neigh | 0.011325 | 0.011325 | 0.011325 | 0.0 | 2.16 Comm | 0.014573 | 0.014573 | 0.014573 | 0.0 | 2.78 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.09 Other | | 0.04567 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22661 ave 22661 max 22661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22661 Ave neighs/atom = 195.353 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 : 130752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130752 -410.4925 -410.4925 -17.256879 307.08404 -340.39278 -18.461905 -410.4925 0 130800 -410.49261 -410.49261 1.6019247 -0.86239737 1.7670743 3.9010973 -410.49261 0 130900 -410.49261 -410.49261 -5.3704781 -1.4471869 -8.3117961 -6.3524513 -410.49261 0 131000 -410.49261 -410.49261 0.12559454 1.0669493 0.013530139 -0.70369588 -410.49261 0 131100 -410.49261 -410.49261 0.029453149 0.14125571 0.017470251 -0.07036652 -410.49261 0 131200 -410.49261 -410.49261 -0.056827196 -0.033983682 0.06858176 -0.20507967 -410.49261 0 131293 -410.49261 -410.49261 0.0038617005 0.0019689795 -0.00058110206 0.010197224 -410.49261 0 Loop time of 0.687574 on 1 procs for 541 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.492502372 -410.492612838 -410.492612838 Force two-norm initial, final = 0.393235 1.11721e-05 Force max component initial, final = 0.291355 8.72807e-06 Final line search alpha, max atom move = 1 8.72807e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60462 | 0.60462 | 0.60462 | 0.0 | 87.94 Neigh | 0.0027089 | 0.0027089 | 0.0027089 | 0.0 | 0.39 Comm | 0.018606 | 0.018606 | 0.018606 | 0.0 | 2.71 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.09 Other | | 0.06093 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22672 ave 22672 max 22672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22672 Ave neighs/atom = 195.448 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 : 131293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131293 -410.47429 -410.47429 100.7383 331.33072 -299.75966 270.64384 -410.47429 0 131300 -410.47461 -410.47461 -45.523921 -31.781073 -84.869591 -19.9211 -410.47461 0 131400 -410.47472 -410.47472 -0.95936792 0.8101132 -1.6732944 -2.0149226 -410.47472 0 131500 -410.47472 -410.47472 2.1689808 0.26339961 3.459662 2.7838808 -410.47472 0 131600 -410.47472 -410.47472 0.17603062 0.3463527 -0.18135987 0.36309905 -410.47472 0 131700 -410.47472 -410.47472 -0.078849351 -0.1295539 0.011949113 -0.11894326 -410.47472 0 131800 -410.47472 -410.47472 0.019020831 0.0041751194 0.0087369305 0.044150444 -410.47472 0 131900 -410.47472 -410.47472 0.0075049116 0.019697061 -0.0040303779 0.0068480511 -410.47472 0 132000 -410.47472 -410.47472 -0.0021642004 0.021504086 -0.00017571919 -0.027820968 -410.47472 0 132100 -410.47472 -410.47472 -0.00013169371 -0.00020746274 -5.1838908e-05 -0.0001357795 -410.47472 0 132200 -410.47472 -410.47472 -0.00017276741 -0.00040313469 0.0002323078 -0.00034747534 -410.47472 0 132300 -410.47472 -410.47472 -1.4966108e-05 6.1323295e-06 -3.4652204e-05 -1.6378451e-05 -410.47472 0 132400 -410.47472 -410.47472 5.749993e-07 -2.0995215e-07 2.3429223e-07 1.7006578e-06 -410.47472 0 132403 -410.47472 -410.47472 -1.2316927e-06 1.3958106e-07 -3.1865913e-06 -6.4806783e-07 -410.47472 0 Loop time of 1.41531 on 1 procs for 1110 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.474294403 -410.474723426 -410.474723426 Force two-norm initial, final = 0.452509 2.85334e-09 Force max component initial, final = 0.283593 2.72841e-09 Final line search alpha, max atom move = 1 2.72841e-09 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2324 | 1.2324 | 1.2324 | 0.0 | 87.08 Neigh | 0.01859 | 0.01859 | 0.01859 | 0.0 | 1.31 Comm | 0.038675 | 0.038675 | 0.038675 | 0.0 | 2.73 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.02 Modify | 0.0013177 | 0.0013177 | 0.0013177 | 0.0 | 0.09 Other | | 0.124 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22672 ave 22672 max 22672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22672 Ave neighs/atom = 195.448 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 : 132403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132403 -410.43397 -410.43397 178.36168 290.81101 -272.23234 516.50637 -410.43397 0 132500 -410.43532 -410.43532 9.9577314 6.4707323 -8.3557574 31.758219 -410.43532 0 132600 -410.43535 -410.43535 11.370339 6.1225393 -2.2498287 30.238306 -410.43535 0 132700 -410.43535 -410.43535 1.0948462 0.63719227 0.12010733 2.527239 -410.43535 0 132800 -410.43535 -410.43535 2.1799246 1.2421199 0.1632403 5.1344134 -410.43535 0 132900 -410.43535 -410.43535 0.64077658 0.37077223 0.057470028 1.4940875 -410.43535 0 133000 -410.43535 -410.43535 0.38138291 0.20991639 0.005301703 0.92893064 -410.43535 0 133100 -410.43535 -410.43535 0.13110247 0.087701789 0.043149663 0.26245595 -410.43535 0 133200 -410.43535 -410.43535 0.0020193024 0.0061594878 0.018303908 -0.018405489 -410.43535 0 133300 -410.43535 -410.43535 -0.0081573227 -0.0068877113 -0.0098696049 -0.007714652 -410.43535 0 133400 -410.43535 -410.43535 -2.7616814e-05 -8.4911501e-05 0.00026063795 -0.00025857689 -410.43535 0 133500 -410.43535 -410.43535 6.2712695e-05 6.9972035e-05 -0.00042514183 0.00054330788 -410.43535 0 133600 -410.43535 -410.43535 1.3904016e-06 1.7756975e-06 1.7428129e-06 6.5269432e-07 -410.43535 0 133673 -410.43535 -410.43535 -6.3060483e-09 -8.5203526e-09 -2.55461e-08 1.5148307e-08 -410.43535 0 Loop time of 1.73031 on 1 procs for 1270 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.433970979 -410.435354363 -410.435354363 Force two-norm initial, final = 0.576349 2.91607e-11 Force max component initial, final = 0.442118 2.18748e-11 Final line search alpha, max atom move = 1 2.18748e-11 Iterations, force evaluations = 1270 2540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3768 | 1.3768 | 1.3768 | 0.0 | 79.57 Neigh | 0.16071 | 0.16071 | 0.16071 | 0.0 | 9.29 Comm | 0.053379 | 0.053379 | 0.053379 | 0.0 | 3.08 Output | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.02 Modify | 0.0014834 | 0.0014834 | 0.0014834 | 0.0 | 0.09 Other | | 0.1376 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22684 ave 22684 max 22684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22684 Ave neighs/atom = 195.552 Neighbor list builds = 297 Dangerous builds = 273 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133673 -410.37195 -410.37195 216.39479 187.45476 -266.25297 727.98257 -410.37195 0 133700 -410.37456 -410.37456 -6.8226862 -20.120833 4.1321089 -4.4793346 -410.37456 0 133800 -410.37476 -410.37476 0.66986564 2.419904 0.65180412 -1.0621112 -410.37476 0 133900 -410.37476 -410.37476 0.53007522 0.45470247 0.75175284 0.38377036 -410.37476 0 134000 -410.37476 -410.37476 0.056003741 0.0817465 0.046878936 0.039385786 -410.37476 0 134100 -410.37476 -410.37476 -0.0011026144 -5.8485751e-05 -0.0024964916 -0.00075286584 -410.37476 0 134200 -410.37476 -410.37476 -0.00020004616 0.0002052703 -0.00097256859 0.00016715982 -410.37476 0 134299 -410.37476 -410.37476 7.7447383e-06 1.0258904e-05 3.3462092e-06 9.6291016e-06 -410.37476 0 Loop time of 0.817557 on 1 procs for 626 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.371954171 -410.374758935 -410.374758935 Force two-norm initial, final = 0.715215 1.53453e-08 Force max component initial, final = 0.623236 8.78385e-09 Final line search alpha, max atom move = 1 8.78385e-09 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68894 | 0.68894 | 0.68894 | 0.0 | 84.27 Neigh | 0.035176 | 0.035176 | 0.035176 | 0.0 | 4.30 Comm | 0.023624 | 0.023624 | 0.023624 | 0.0 | 2.89 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.09 Other | | 0.06895 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22808 ave 22808 max 22808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22808 Ave neighs/atom = 196.621 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 : 134299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134299 -410.29149 -410.29149 271.70881 106.72558 -234.55067 942.95151 -410.29149 0 134300 -410.29172 -410.29172 -297.75973 -309.56391 -428.09204 -155.62324 -410.29172 0 134400 -410.29607 -410.29607 10.54441 8.4121404 -0.099503023 23.320592 -410.29607 0 134500 -410.29608 -410.29608 8.3684608 9.2291885 8.8507328 7.0254611 -410.29608 0 134600 -410.29609 -410.29609 0.83784573 -0.99803151 -0.9822085 4.4937772 -410.29609 0 134700 -410.29609 -410.29609 -0.062556257 0.13580865 -0.094776577 -0.22870085 -410.29609 0 134800 -410.29609 -410.29609 -0.0074333903 -0.027435248 -0.014819491 0.019954568 -410.29609 0 134900 -410.29609 -410.29609 -0.0013022773 -0.0036054564 0.0032551565 -0.003556532 -410.29609 0 135000 -410.29609 -410.29609 -0.00032432526 0.0002237238 -0.00043133489 -0.0007653647 -410.29609 0 135100 -410.29609 -410.29609 -3.2400638e-05 -5.9294821e-05 -9.2125819e-06 -2.8694512e-05 -410.29609 0 135200 -410.29609 -410.29609 -1.5428679e-07 -2.949782e-08 -3.2238445e-07 -1.1097809e-07 -410.29609 0 135259 -410.29609 -410.29609 1.1871329e-08 2.5127332e-08 -1.2820505e-08 2.3307162e-08 -410.29609 0 Loop time of 1.29317 on 1 procs for 960 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.291492844 -410.296086838 -410.296086838 Force two-norm initial, final = 0.880802 3.20419e-11 Force max component initial, final = 0.807402 2.15207e-11 Final line search alpha, max atom move = 1 2.15207e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.065 | 1.065 | 1.065 | 0.0 | 82.36 Neigh | 0.081946 | 0.081946 | 0.081946 | 0.0 | 6.34 Comm | 0.038473 | 0.038473 | 0.038473 | 0.0 | 2.98 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.0010631 | 0.0010631 | 0.0010631 | 0.0 | 0.08 Other | | 0.1065 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 Neighbor list builds = 146 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135259 -410.20036 -410.20036 319.81204 45.702103 -186.75734 1100.4914 -410.20036 0 135300 -410.20618 -410.20618 40.074315 107.88491 -0.83252395 13.170561 -410.20618 0 135400 -410.20641 -410.20641 2.1000192 -0.51893779 8.9612804 -2.1422849 -410.20641 0 135500 -410.20641 -410.20641 -0.59115208 -3.173924 2.720249 -1.3197812 -410.20641 0 135600 -410.20641 -410.20641 -0.046890718 0.028773838 -0.066114443 -0.10333155 -410.20641 0 135700 -410.20641 -410.20641 -0.040564648 -0.14203095 0.052190607 -0.031853597 -410.20641 0 135800 -410.20641 -410.20641 -0.00064470894 -0.0004819637 -0.0017533576 0.00030119442 -410.20641 0 135900 -410.20641 -410.20641 -0.0003256976 0.00043871224 -0.00057746745 -0.00083833758 -410.20641 0 135913 -410.20641 -410.20641 7.9781217e-05 8.0402854e-05 8.452442e-05 7.4416375e-05 -410.20641 0 Loop time of 0.839707 on 1 procs for 654 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.200362684 -410.206413347 -410.206413347 Force two-norm initial, final = 1.00788 1.62905e-07 Force max component initial, final = 0.942503 7.24181e-08 Final line search alpha, max atom move = 1 7.24181e-08 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69439 | 0.69439 | 0.69439 | 0.0 | 82.69 Neigh | 0.051086 | 0.051086 | 0.051086 | 0.0 | 6.08 Comm | 0.024508 | 0.024508 | 0.024508 | 0.0 | 2.92 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.09 Other | | 0.06883 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22808 ave 22808 max 22808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22808 Ave neighs/atom = 196.621 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135913 -410.10637 -410.10637 252.11706 -172.26879 -190.18007 1118.8 -410.10637 0 136000 -410.11263 -410.11263 -18.039028 -58.717656 -8.9257025 13.526275 -410.11263 0 136100 -410.11267 -410.11267 1.0165247 -0.73835522 1.6123782 2.175551 -410.11267 0 136200 -410.11267 -410.11267 0.21665602 0.12336929 0.35371765 0.17288113 -410.11267 0 136300 -410.11267 -410.11267 0.080933086 0.24575967 -0.020178956 0.017218547 -410.11267 0 136391 -410.11267 -410.11267 -0.024627488 0.062622359 -0.024226457 -0.11227837 -410.11267 0 Loop time of 0.643689 on 1 procs for 478 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.106369506 -410.11266912 -410.11266912 Force two-norm initial, final = 1.03668 0.000112693 Force max component initial, final = 0.958457 9.61644e-05 Final line search alpha, max atom move = 1 9.61644e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51685 | 0.51685 | 0.51685 | 0.0 | 80.29 Neigh | 0.054795 | 0.054795 | 0.054795 | 0.0 | 8.51 Comm | 0.019593 | 0.019593 | 0.019593 | 0.0 | 3.04 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.01 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.08 Other | | 0.05183 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22772 ave 22772 max 22772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22772 Ave neighs/atom = 196.31 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 : 136391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136391 -410.01245 -410.01245 174.79531 -371.72902 -191.83265 1087.9476 -410.01245 0 136400 -410.01718 -410.01718 -197.27901 -426.56502 216.56888 -381.84087 -410.01718 0 136500 -410.01837 -410.01837 1.3485288 -7.5675794 6.1812928 5.4318729 -410.01837 0 136600 -410.01838 -410.01838 0.35238326 -1.3236093 1.3875821 0.99317701 -410.01838 0 136700 -410.01838 -410.01838 -0.089908783 0.90851729 -0.74042939 -0.43781425 -410.01838 0 136800 -410.01838 -410.01838 -0.091943145 0.42244878 -0.29780296 -0.40047525 -410.01838 0 136866 -410.01838 -410.01838 -0.014119468 -0.020282809 -0.0049839887 -0.017091607 -410.01838 0 Loop time of 0.627272 on 1 procs for 475 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.012449257 -410.018377662 -410.018377662 Force two-norm initial, final = 1.04949 3.42073e-05 Force max component initial, final = 0.932255 1.73883e-05 Final line search alpha, max atom move = 1 1.73883e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51536 | 0.51536 | 0.51536 | 0.0 | 82.16 Neigh | 0.040823 | 0.040823 | 0.040823 | 0.0 | 6.51 Comm | 0.018773 | 0.018773 | 0.018773 | 0.0 | 2.99 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.09 Other | | 0.05166 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22772 ave 22772 max 22772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22772 Ave neighs/atom = 196.31 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 : 136866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136866 -409.92183 -409.92183 126.79368 -465.89284 -185.64975 1031.9236 -409.92183 0 136900 -409.92686 -409.92686 -8.1223745 -12.865954 -37.843354 26.342185 -409.92686 0 137000 -409.92714 -409.92714 0.74422982 0.40554785 0.91857709 0.90856452 -409.92714 0 137100 -409.92714 -409.92714 1.0677357 1.4993257 0.22293058 1.4809508 -409.92714 0 137200 -409.92714 -409.92714 0.0055251039 -0.33611059 0.34651399 0.0061719055 -409.92714 0 137300 -409.92714 -409.92714 0.047224784 0.25692431 -0.024157228 -0.091092724 -409.92714 0 137400 -409.92714 -409.92714 0.00010072685 0.00018272672 0.00024782263 -0.00012836881 -409.92714 0 137500 -409.92714 -409.92714 1.2230653e-06 -3.7946749e-05 3.5279544e-05 6.3364008e-06 -409.92714 0 137600 -409.92714 -409.92714 -2.2186937e-10 1.4844721e-07 2.1926458e-07 -3.683774e-07 -409.92714 0 137700 -409.92714 -409.92714 -3.0419157e-09 -5.7250575e-09 2.3283753e-09 -5.7290649e-09 -409.92714 0 137800 -409.92714 -409.92714 5.3974472e-09 7.6651785e-09 6.6629782e-09 1.8641849e-09 -409.92714 0 137820 -409.92714 -409.92714 1.0172683e-10 1.4226181e-09 2.3112787e-10 -1.3485655e-09 -409.92714 0 Loop time of 1.19077 on 1 procs for 954 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.921831527 -409.927139568 -409.927139568 Force two-norm initial, final = 1.02989 2.16492e-12 Force max component initial, final = 0.884413 1.21984e-12 Final line search alpha, max atom move = 1 1.21984e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0193 | 1.0193 | 1.0193 | 0.0 | 85.60 Neigh | 0.034878 | 0.034878 | 0.034878 | 0.0 | 2.93 Comm | 0.033533 | 0.033533 | 0.033533 | 0.0 | 2.82 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.02 Modify | 0.0010593 | 0.0010593 | 0.0010593 | 0.0 | 0.09 Other | | 0.1018 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22768 ave 22768 max 22768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22768 Ave neighs/atom = 196.276 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 : 137820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137820 -409.83835 -409.83835 107.03184 -455.6857 -167.65 944.43121 -409.83835 0 137900 -409.84274 -409.84274 0.99283625 6.6065253 -3.6472077 0.019191202 -409.84274 0 138000 -409.8428 -409.8428 -0.48990273 -0.59571906 -0.58627374 -0.28771541 -409.8428 0 138100 -409.8428 -409.8428 -0.54931951 -0.72524007 -0.98262633 0.059907864 -409.8428 0 138200 -409.8428 -409.8428 -0.0016618314 -0.0013611383 -0.0018439711 -0.001780385 -409.8428 0 138300 -409.8428 -409.8428 -4.4390689e-06 -6.9016737e-06 -3.0406666e-06 -3.3748663e-06 -409.8428 0 138400 -409.8428 -409.8428 1.2684374e-09 4.1317223e-09 2.0953837e-09 -2.4217939e-09 -409.8428 0 138500 -409.8428 -409.8428 1.6772882e-09 -4.4298157e-09 -9.5085782e-11 9.556766e-09 -409.8428 0 138528 -409.8428 -409.8428 -1.8301399e-09 -3.1397155e-09 -6.891372e-10 -1.661567e-09 -409.8428 0 Loop time of 0.903178 on 1 procs for 708 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.838346022 -409.842800713 -409.842800713 Force two-norm initial, final = 0.953038 3.51182e-12 Force max component initial, final = 0.809552 2.6925e-12 Final line search alpha, max atom move = 1 2.6925e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76727 | 0.76727 | 0.76727 | 0.0 | 84.95 Neigh | 0.033542 | 0.033542 | 0.033542 | 0.0 | 3.71 Comm | 0.025636 | 0.025636 | 0.025636 | 0.0 | 2.84 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.09 Other | | 0.07581 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22968 ave 22968 max 22968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22968 Ave neighs/atom = 198 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 : 138528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138528 -409.76433 -409.76433 88.205045 -417.9866 -149.23141 831.83314 -409.76433 0 138600 -409.76775 -409.76775 36.898581 39.733251 31.496298 39.466195 -409.76775 0 138700 -409.76779 -409.76779 -0.63256784 -0.43415207 -0.69625207 -0.76729939 -409.76779 0 138800 -409.76779 -409.76779 -0.24204948 -1.1659532 -0.049609282 0.48941408 -409.76779 0 138900 -409.76779 -409.76779 0.064358579 0.051719737 0.073064238 0.068291763 -409.76779 0 138982 -409.76779 -409.76779 -0.0080810615 -0.0062941196 -0.031842675 0.01389361 -409.76779 0 Loop time of 0.573776 on 1 procs for 454 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.764334189 -409.767792493 -409.767792493 Force two-norm initial, final = 0.846289 4.11759e-05 Force max component initial, final = 0.71314 2.73019e-05 Final line search alpha, max atom move = 1 2.73019e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47911 | 0.47911 | 0.47911 | 0.0 | 83.50 Neigh | 0.029805 | 0.029805 | 0.029805 | 0.0 | 5.19 Comm | 0.016874 | 0.016874 | 0.016874 | 0.0 | 2.94 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.09 Other | | 0.04738 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22972 ave 22972 max 22972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22972 Ave neighs/atom = 198.034 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 : 138982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138982 -409.70109 -409.70109 83.860489 -351.00125 -123.27815 725.86087 -409.70109 0 139000 -409.7034 -409.7034 4.5791804 12.984416 -15.039146 15.792272 -409.7034 0 139100 -409.70364 -409.70364 -5.4527486 -7.7982852 -1.4149383 -7.1450222 -409.70364 0 139200 -409.70364 -409.70364 1.4435076 -0.49498921 1.460701 3.3648109 -409.70364 0 139300 -409.70364 -409.70364 0.055501761 0.015486528 0.091544066 0.059474691 -409.70364 0 139400 -409.70364 -409.70364 0.028645835 0.046268431 0.030873866 0.0087952077 -409.70364 0 139500 -409.70364 -409.70364 0.0010303958 -0.00033333827 0.0011180811 0.0023064447 -409.70364 0 139600 -409.70364 -409.70364 0.00097789638 0.0002809689 0.001196536 0.0014561843 -409.70364 0 139700 -409.70364 -409.70364 1.0430758e-05 1.0250544e-05 1.0531892e-05 1.0509837e-05 -409.70364 0 139800 -409.70364 -409.70364 -6.0839674e-08 -4.7589254e-08 -7.6690207e-08 -5.8239562e-08 -409.70364 0 139900 -409.70364 -409.70364 -1.251948e-09 -1.0210593e-09 -1.740563e-09 -9.942216e-10 -409.70364 0 140000 -409.70364 -409.70364 2.0422954e-09 -8.5655867e-10 5.0597234e-09 1.9237214e-09 -409.70364 0 140029 -409.70364 -409.70364 1.7673475e-10 1.0028778e-10 -8.7475625e-10 1.3046727e-09 -409.70364 0 Loop time of 1.34302 on 1 procs for 1047 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.701086953 -409.703642713 -409.703642713 Force two-norm initial, final = 0.73182 1.61728e-12 Force max component initial, final = 0.622368 1.11845e-12 Final line search alpha, max atom move = 1 1.11845e-12 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1407 | 1.1407 | 1.1407 | 0.0 | 84.94 Neigh | 0.048741 | 0.048741 | 0.048741 | 0.0 | 3.63 Comm | 0.0381 | 0.0381 | 0.0381 | 0.0 | 2.84 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.02 Modify | 0.0011978 | 0.0011978 | 0.0011978 | 0.0 | 0.09 Other | | 0.114 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22980 ave 22980 max 22980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22980 Ave neighs/atom = 198.103 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 : 140029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140029 -409.64957 -409.64957 72.232941 -280.30519 -101.76487 598.76889 -409.64957 0 140100 -409.65127 -409.65127 -9.3813697 -5.3612984 -18.336709 -4.4461014 -409.65127 0 140200 -409.65128 -409.65128 -0.82397176 -0.98912662 -0.42820318 -1.0545855 -409.65128 0 140300 -409.65128 -409.65128 1.0988169 -0.26783709 2.7380279 0.82625986 -409.65128 0 140400 -409.65128 -409.65128 0.39507002 0.36147326 0.36334076 0.46039604 -409.65128 0 140500 -409.65128 -409.65128 0.012056169 0.021518683 0.0026871436 0.011962681 -409.65128 0 140547 -409.65128 -409.65128 -0.012163233 -0.01394351 -0.0057449639 -0.016801223 -409.65128 0 Loop time of 0.674162 on 1 procs for 518 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.6495712 -409.651280511 -409.651280511 Force two-norm initial, final = 0.600064 1.94118e-05 Force max component initial, final = 0.513457 1.44053e-05 Final line search alpha, max atom move = 1 1.44053e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56815 | 0.56815 | 0.56815 | 0.0 | 84.27 Neigh | 0.028995 | 0.028995 | 0.028995 | 0.0 | 4.30 Comm | 0.019416 | 0.019416 | 0.019416 | 0.0 | 2.88 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.09 Other | | 0.0569 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23000 ave 23000 max 23000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23000 Ave neighs/atom = 198.276 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 : 140547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140547 -409.6103 -409.6103 56.647306 -206.12445 -83.135352 459.20172 -409.6103 0 140600 -409.61127 -409.61127 9.1818171 16.621854 -1.7186773 12.642274 -409.61127 0 140700 -409.61129 -409.61129 -0.44400072 -0.031879607 -0.54432893 -0.75579364 -409.61129 0 140800 -409.61129 -409.61129 0.064004158 0.059184231 0.054096443 0.078731802 -409.61129 0 140900 -409.61129 -409.61129 0.011524627 0.00058698995 -0.021548263 0.055535154 -409.61129 0 140977 -409.61129 -409.61129 0.00039991533 0.00035228874 0.0004204816 0.00042697566 -409.61129 0 Loop time of 0.569686 on 1 procs for 430 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.610295443 -409.611293421 -409.611293421 Force two-norm initial, final = 0.457709 6.77542e-07 Force max component initial, final = 0.393815 3.66138e-07 Final line search alpha, max atom move = 1 3.66138e-07 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46999 | 0.46999 | 0.46999 | 0.0 | 82.50 Neigh | 0.035248 | 0.035248 | 0.035248 | 0.0 | 6.19 Comm | 0.016782 | 0.016782 | 0.016782 | 0.0 | 2.95 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.08 Other | | 0.04713 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23024 ave 23024 max 23024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23024 Ave neighs/atom = 198.483 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 : 140977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140977 -409.58358 -409.58358 38.819752 -129.51101 -66.492674 312.46294 -409.58358 0 141000 -409.58401 -409.58401 21.644177 5.6256923 36.483749 22.823088 -409.58401 0 141100 -409.58404 -409.58404 -3.1916272 -1.3029122 -2.4276561 -5.8443133 -409.58404 0 141200 -409.58404 -409.58404 1.7201395 -3.5494867 3.6997861 5.0101191 -409.58404 0 141300 -409.58404 -409.58404 0.46564458 0.51718364 0.5796401 0.30011 -409.58404 0 141302 -409.58404 -409.58404 0.016317454 -0.0041195801 -0.006955028 0.060026969 -409.58404 0 Loop time of 0.443173 on 1 procs for 325 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.583579367 -409.584043669 -409.584043669 Force two-norm initial, final = 0.309501 8.61291e-05 Force max component initial, final = 0.267992 5.148e-05 Final line search alpha, max atom move = 1 5.148e-05 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36725 | 0.36725 | 0.36725 | 0.0 | 82.87 Neigh | 0.024605 | 0.024605 | 0.024605 | 0.0 | 5.55 Comm | 0.012959 | 0.012959 | 0.012959 | 0.0 | 2.92 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.09 Other | | 0.03789 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23020 ave 23020 max 23020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23020 Ave neighs/atom = 198.448 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 : 141302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141302 -409.56962 -409.56962 20.033754 -51.406963 -51.170805 162.67903 -409.56962 0 141400 -409.56974 -409.56974 3.124646 2.6698788 2.0106957 4.6933636 -409.56974 0 141500 -409.56975 -409.56975 0.0060740164 -0.59220287 -0.70305289 1.3134778 -409.56975 0 141600 -409.56975 -409.56975 0.50028768 0.0019556513 0.058028365 1.440879 -409.56975 0 141700 -409.56975 -409.56975 -0.19853262 -0.1125547 -0.54822914 0.065185988 -409.56975 0 141800 -409.56975 -409.56975 0.32305414 0.31470288 0.24474375 0.40971579 -409.56975 0 141900 -409.56975 -409.56975 0.05213691 0.062401792 0.018839451 0.075169487 -409.56975 0 142000 -409.56975 -409.56975 -0.011383926 -0.018107304 -0.003556553 -0.012487919 -409.56975 0 142100 -409.56975 -409.56975 -1.6198922e-05 -0.00010515549 0.0001666019 -0.00011004318 -409.56975 0 142200 -409.56975 -409.56975 1.5876653e-06 2.7443261e-06 9.4042405e-07 1.0782457e-06 -409.56975 0 142300 -409.56975 -409.56975 7.1554026e-07 5.7554014e-07 8.446232e-07 7.2645744e-07 -409.56975 0 142374 -409.56975 -409.56975 -1.9631189e-09 3.8027512e-10 8.502736e-10 -7.1199053e-09 -409.56975 0 Loop time of 1.34399 on 1 procs for 1072 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.569615029 -409.56974657 -409.56974657 Force two-norm initial, final = 0.160335 1.10975e-11 Force max component initial, final = 0.139533 6.10668e-12 Final line search alpha, max atom move = 1 6.10668e-12 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1528 | 1.1528 | 1.1528 | 0.0 | 85.77 Neigh | 0.036379 | 0.036379 | 0.036379 | 0.0 | 2.71 Comm | 0.037877 | 0.037877 | 0.037877 | 0.0 | 2.82 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.02 Modify | 0.0011678 | 0.0011678 | 0.0011678 | 0.0 | 0.09 Other | | 0.1156 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23168 ave 23168 max 23168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23168 Ave neighs/atom = 199.724 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 : 142374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142374 -409.56851 -409.56851 1.3353856 27.519954 -36.545781 13.031983 -409.56851 0 142400 -409.56852 -409.56852 0.45114396 -0.41757242 -0.57505851 2.3460628 -409.56852 0 142500 -409.56852 -409.56852 -0.073471733 0.90111969 -0.93612614 -0.18540874 -409.56852 0 142600 -409.56852 -409.56852 -0.10255112 0.1322035 -0.66093762 0.22108077 -409.56852 0 142700 -409.56852 -409.56852 -0.14909153 -0.51718475 -0.27269949 0.34260966 -409.56852 0 142800 -409.56852 -409.56852 -0.012541039 -0.050384338 -0.068436773 0.081197994 -409.56852 0 142900 -409.56852 -409.56852 -0.0015773149 0.011842091 -0.0010259284 -0.015548108 -409.56852 0 143000 -409.56852 -409.56852 -6.1388439e-05 0.0036970378 -0.0072041156 0.0033229125 -409.56852 0 143100 -409.56852 -409.56852 0.0034589405 0.018280193 0.0066363066 -0.014539678 -409.56852 0 143200 -409.56852 -409.56852 -0.00016896508 2.320591e-05 -3.2322491e-05 -0.00049777865 -409.56852 0 143300 -409.56852 -409.56852 -2.8558837e-07 -1.9854206e-06 -7.6306978e-07 1.8917253e-06 -409.56852 0 143326 -409.56852 -409.56852 -4.4807122e-07 -8.4435858e-07 2.6138472e-06 -3.1137023e-06 -409.56852 0 Loop time of 1.11984 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 = -409.56851081 -409.568519157 -409.568519157 Force two-norm initial, final = 0.0425669 7.71367e-09 Force max component initial, final = 0.031347 2.67076e-09 Final line search alpha, max atom move = 1 2.67076e-09 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99052 | 0.99052 | 0.99052 | 0.0 | 88.45 Neigh | 0.0014009 | 0.0014009 | 0.0014009 | 0.0 | 0.13 Comm | 0.02993 | 0.02993 | 0.02993 | 0.0 | 2.67 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.02 Modify | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 0.09 Other | | 0.0967 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23160 ave 23160 max 23160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23160 Ave neighs/atom = 199.655 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143326 -409.58031 -409.58031 -16.249568 106.70808 -22.094792 -133.36199 -409.58031 0 143400 -409.5804 -409.5804 12.3196 9.8462995 9.3744673 17.738033 -409.5804 0 143500 -409.5804 -409.5804 -3.8653004 -4.8869118 -5.2454068 -1.4635826 -409.5804 0 143600 -409.5804 -409.5804 -0.72905448 -1.0119705 -1.1028626 -0.072330372 -409.5804 0 143700 -409.5804 -409.5804 0.20325761 0.22239602 0.2895506 0.097826206 -409.5804 0 143800 -409.5804 -409.5804 0.1786096 0.17557044 0.25900264 0.10125572 -409.5804 0 143900 -409.5804 -409.5804 -0.013542468 -0.029875479 0.0071377836 -0.017889708 -409.5804 0 144000 -409.5804 -409.5804 0.010824748 0.023719786 0.005635955 0.003118502 -409.5804 0 144064 -409.5804 -409.5804 0.0073041955 0.0065040542 0.011004962 0.0044035704 -409.5804 0 Loop time of 0.958597 on 1 procs for 738 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.580309017 -409.580404273 -409.580404273 Force two-norm initial, final = 0.153116 1.20186e-05 Force max component initial, final = 0.114391 9.43965e-06 Final line search alpha, max atom move = 1 9.43965e-06 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81276 | 0.81276 | 0.81276 | 0.0 | 84.79 Neigh | 0.035556 | 0.035556 | 0.035556 | 0.0 | 3.71 Comm | 0.027316 | 0.027316 | 0.027316 | 0.0 | 2.85 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.08 Other | | 0.08201 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23156 ave 23156 max 23156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23156 Ave neighs/atom = 199.621 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 : 144064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144064 -409.60499 -409.60499 -31.777664 185.72534 -7.2702814 -273.78805 -409.60499 0 144100 -409.60535 -409.60535 6.2679118 -9.7627636 2.5689863 25.997513 -409.60535 0 144200 -409.60537 -409.60537 4.7942866 -0.54421842 2.2789889 12.64809 -409.60537 0 144300 -409.60537 -409.60537 -0.82363248 -0.53759873 -0.55597128 -1.3773274 -409.60537 0 144400 -409.60537 -409.60537 -0.39801239 -0.058598057 0.013432752 -1.1488719 -409.60537 0 144500 -409.60537 -409.60537 0.29305801 0.34954434 0.16387822 0.36575147 -409.60537 0 144600 -409.60537 -409.60537 -0.021823867 -0.014532081 -0.016684312 -0.034255208 -409.60537 0 144700 -409.60537 -409.60537 0.00061859598 0.00078769137 0.0004832807 0.00058481587 -409.60537 0 144800 -409.60537 -409.60537 0.00018400871 0.00024111022 0.00023422918 7.6686722e-05 -409.60537 0 144900 -409.60537 -409.60537 -2.2956987e-08 -8.9588134e-09 -6.0335128e-08 4.2298204e-10 -409.60537 0 145000 -409.60537 -409.60537 2.5479462e-09 -1.4025152e-09 -2.8266457e-09 1.1873e-08 -409.60537 0 145038 -409.60537 -409.60537 -5.993838e-09 -8.0394276e-09 -8.8581554e-09 -1.0839311e-09 -409.60537 0 Loop time of 1.19442 on 1 procs for 974 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.60498924 -409.605372947 -409.605372947 Force two-norm initial, final = 0.295109 1.03677e-11 Force max component initial, final = 0.234836 7.59792e-12 Final line search alpha, max atom move = 1 7.59792e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0213 | 1.0213 | 1.0213 | 0.0 | 85.51 Neigh | 0.037373 | 0.037373 | 0.037373 | 0.0 | 3.13 Comm | 0.033601 | 0.033601 | 0.033601 | 0.0 | 2.81 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 0.09 Other | | 0.1009 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23028 ave 23028 max 23028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23028 Ave neighs/atom = 198.517 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 : 145038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145038 -409.64245 -409.64245 -44.252933 264.16909 8.4483472 -405.37624 -409.64245 0 145100 -409.64329 -409.64329 -15.765239 -31.086214 -22.37164 6.1621366 -409.64329 0 145200 -409.6433 -409.6433 5.1159749 1.3522692 0.54953107 13.446124 -409.6433 0 145300 -409.64331 -409.64331 2.9319742 2.2774335 2.2710171 4.247472 -409.64331 0 145400 -409.64331 -409.64331 -0.53475237 -0.26338758 -0.70809438 -0.63277515 -409.64331 0 145500 -409.64331 -409.64331 0.23579472 0.13115376 0.59171795 -0.015487555 -409.64331 0 145600 -409.64331 -409.64331 0.01285203 -0.013139996 0.055852658 -0.0041565735 -409.64331 0 145700 -409.64331 -409.64331 -9.1835023e-05 -3.1419198e-05 -0.00011643746 -0.00012764841 -409.64331 0 145800 -409.64331 -409.64331 4.849591e-07 2.3862003e-07 7.0974791e-08 1.1452825e-06 -409.64331 0 145900 -409.64331 -409.64331 6.3612712e-09 7.7627997e-09 1.762045e-08 -6.2994365e-09 -409.64331 0 146000 -409.64331 -409.64331 -5.2751393e-09 -9.6131857e-09 -4.916929e-09 -1.2953033e-09 -409.64331 0 146039 -409.64331 -409.64331 -7.5597394e-10 -3.8074026e-09 2.0574922e-10 1.3337316e-09 -409.64331 0 Loop time of 1.27702 on 1 procs for 1001 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.642448689 -409.643305476 -409.643305476 Force two-norm initial, final = 0.432085 3.877e-12 Force max component initial, final = 0.347686 3.26479e-12 Final line search alpha, max atom move = 1 3.26479e-12 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0774 | 1.0774 | 1.0774 | 0.0 | 84.37 Neigh | 0.052137 | 0.052137 | 0.052137 | 0.0 | 4.08 Comm | 0.036958 | 0.036958 | 0.036958 | 0.0 | 2.89 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.02 Modify | 0.0011263 | 0.0011263 | 0.0011263 | 0.0 | 0.09 Other | | 0.1091 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23024 ave 23024 max 23024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23024 Ave neighs/atom = 198.483 Neighbor list builds = 96 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146039 -409.69246 -409.69246 -52.484198 341.70369 25.708837 -524.86512 -409.69246 0 146100 -409.6939 -409.6939 11.771259 -15.884742 -36.64257 87.841089 -409.6939 0 146200 -409.69395 -409.69395 5.0160975 -2.033584 -1.1807105 18.262587 -409.69395 0 146300 -409.69395 -409.69395 0.0432373 0.41241583 0.5702916 -0.85299553 -409.69395 0 146400 -409.69395 -409.69395 0.062938706 -0.14003161 -0.58476474 0.91361246 -409.69395 0 146500 -409.69395 -409.69395 0.069758463 0.20678552 0.25627416 -0.2537843 -409.69395 0 146600 -409.69395 -409.69395 -0.016293653 -0.0034827397 0.23246951 -0.27786773 -409.69395 0 146700 -409.69395 -409.69395 0.0075716887 0.0054019298 -0.010005291 0.027318427 -409.69395 0 146800 -409.69395 -409.69395 0.00048510806 0.00016835855 0.00079419012 0.00049277552 -409.69395 0 146866 -409.69395 -409.69395 5.2976125e-08 1.0030881e-07 1.6720929e-07 -1.0858973e-07 -409.69395 0 Loop time of 1.14713 on 1 procs for 827 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.692462593 -409.693949077 -409.693949077 Force two-norm initial, final = 0.560078 7.70642e-10 Force max component initial, final = 0.450138 1.7787e-10 Final line search alpha, max atom move = 1 1.7787e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89818 | 0.89818 | 0.89818 | 0.0 | 78.30 Neigh | 0.12061 | 0.12061 | 0.12061 | 0.0 | 10.51 Comm | 0.036024 | 0.036024 | 0.036024 | 0.0 | 3.14 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.08 Other | | 0.09123 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23012 ave 23012 max 23012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23012 Ave neighs/atom = 198.379 Neighbor list builds = 208 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 : 146866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146866 -409.75462 -409.75462 -53.955058 419.48335 45.38636 -626.73489 -409.75462 0 146900 -409.75674 -409.75674 -31.070451 -53.50065 -44.090719 4.3800172 -409.75674 0 147000 -409.75684 -409.75684 -7.9442138 -5.263548 -10.404235 -8.164858 -409.75684 0 147100 -409.75685 -409.75685 -1.0743056 -0.42943916 -2.0175173 -0.77596041 -409.75685 0 147200 -409.75685 -409.75685 -0.23590107 -0.025567901 -0.14077283 -0.54136246 -409.75685 0 147300 -409.75685 -409.75685 0.22465099 -0.056959834 0.77798266 -0.047069845 -409.75685 0 147400 -409.75685 -409.75685 -0.0018243605 -0.0031252607 -0.0030911385 0.0007433178 -409.75685 0 147500 -409.75685 -409.75685 2.5666901e-06 3.3913436e-05 6.3770241e-05 -8.9983607e-05 -409.75685 0 147600 -409.75685 -409.75685 -5.0987133e-06 -5.1528112e-06 -5.2694523e-06 -4.8738763e-06 -409.75685 0 147639 -409.75685 -409.75685 3.8764316e-07 3.3054827e-07 4.9528885e-07 3.3709237e-07 -409.75685 0 Loop time of 0.999006 on 1 procs for 773 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.754615888 -409.756846846 -409.756846846 Force two-norm initial, final = 0.675442 6.00486e-10 Force max component initial, final = 0.537456 4.24724e-10 Final line search alpha, max atom move = 1 4.24724e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81568 | 0.81568 | 0.81568 | 0.0 | 81.65 Neigh | 0.06988 | 0.06988 | 0.06988 | 0.0 | 7.00 Comm | 0.030346 | 0.030346 | 0.030346 | 0.0 | 3.04 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.08 Other | | 0.08208 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23024 ave 23024 max 23024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23024 Ave neighs/atom = 198.483 Neighbor list builds = 134 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147639 -409.82798 -409.82798 -82.833637 447.24372 62.890737 -758.63537 -409.82798 0 147700 -409.83101 -409.83101 -35.712177 -66.802291 -79.658174 39.323935 -409.83101 0 147800 -409.83111 -409.83111 5.8121958 -3.9703828 -7.8024221 29.209392 -409.83111 0 147900 -409.83112 -409.83112 4.2897467 3.6796443 3.6289278 5.560668 -409.83112 0 148000 -409.83112 -409.83112 0.067265917 0.032858213 -0.078045563 0.2469851 -409.83112 0 148100 -409.83112 -409.83112 0.1312023 -0.077736539 0.30034409 0.17099934 -409.83112 0 148200 -409.83112 -409.83112 -0.029779373 -0.067554637 -0.035445839 0.013662357 -409.83112 0 148300 -409.83112 -409.83112 -0.001125818 -0.0014292305 -0.00092160207 -0.0010266214 -409.83112 0 148400 -409.83112 -409.83112 2.993141e-06 3.4324832e-07 5.5932185e-06 3.0429562e-06 -409.83112 0 148500 -409.83112 -409.83112 3.1068129e-09 2.3981784e-09 -5.9834191e-09 1.2905679e-08 -409.83112 0 148600 -409.83112 -409.83112 1.5824562e-08 2.0808042e-08 6.9726188e-09 1.9693024e-08 -409.83112 0 148700 -409.83112 -409.83112 3.8621555e-09 -2.4819071e-09 9.1295601e-09 4.9388135e-09 -409.83112 0 148768 -409.83112 -409.83112 2.4251736e-11 -4.9380011e-10 -1.1767091e-09 1.7432645e-09 -409.83112 0 Loop time of 1.48989 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 = -409.827975593 -409.831117856 -409.831117856 Force two-norm initial, final = 0.789421 2.20932e-12 Force max component initial, final = 0.650497 1.4951e-12 Final line search alpha, max atom move = 1 1.4951e-12 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1825 | 1.1825 | 1.1825 | 0.0 | 79.37 Neigh | 0.13805 | 0.13805 | 0.13805 | 0.0 | 9.27 Comm | 0.04709 | 0.04709 | 0.04709 | 0.0 | 3.16 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.0012527 | 0.0012527 | 0.0012527 | 0.0 | 0.08 Other | | 0.1208 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 Neighbor list builds = 252 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148768 -409.91079 -409.91079 -125.6969 437.12722 82.061507 -896.27944 -409.91079 0 148800 -409.91475 -409.91475 15.592887 17.490381 29.948675 -0.66039342 -409.91475 0 148900 -409.91498 -409.91498 -1.9407042 -0.11331838 -2.0509576 -3.6578366 -409.91498 0 149000 -409.91498 -409.91498 -0.1736595 -1.2974792 -2.1034159 2.8799166 -409.91498 0 149100 -409.91498 -409.91498 0.059214645 0.10489391 0.081525287 -0.0087752602 -409.91498 0 149200 -409.91498 -409.91498 -0.030922645 -0.032563841 -0.030253068 -0.029951028 -409.91498 0 149300 -409.91498 -409.91498 0.0022982974 0.0017700285 0.0030117222 0.0021131416 -409.91498 0 149396 -409.91498 -409.91498 -2.0116478e-07 -7.0734343e-07 -2.1639734e-06 2.2678225e-06 -409.91498 0 Loop time of 0.809453 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 = -409.910793713 -409.91497889 -409.91497889 Force two-norm initial, final = 0.894412 4.81801e-09 Force max component initial, final = 0.768421 1.94479e-09 Final line search alpha, max atom move = 1 1.94479e-09 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66586 | 0.66586 | 0.66586 | 0.0 | 82.26 Neigh | 0.048573 | 0.048573 | 0.048573 | 0.0 | 6.00 Comm | 0.024483 | 0.024483 | 0.024483 | 0.0 | 3.02 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.08 Other | | 0.0697 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22781 ave 22781 max 22781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22781 Ave neighs/atom = 196.388 Neighbor list builds = 87 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 : 149396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149396 -410.00044 -410.00044 -191.60969 367.45235 102.13031 -1044.4117 -410.00044 0 149400 -410.00404 -410.00404 596.90063 498.41297 1090.5811 201.70781 -410.00404 0 149500 -410.00578 -410.00578 -0.82644352 -0.99722455 -0.52362575 -0.95848026 -410.00578 0 149600 -410.00579 -410.00579 1.1755331 1.6945633 1.039926 0.79210999 -410.00579 0 149700 -410.00579 -410.00579 -0.33641718 -0.52657274 -0.5937926 0.11111381 -410.00579 0 149800 -410.00579 -410.00579 0.85159658 1.4098009 0.5330714 0.61191747 -410.00579 0 149900 -410.00579 -410.00579 0.0016552468 0.0011247003 -0.001138768 0.004979808 -410.00579 0 149909 -410.00579 -410.00579 -0.00074618672 -0.00010514294 0.00017019738 -0.0023036146 -410.00579 0 Loop time of 0.622941 on 1 procs for 513 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.00044464 -410.005786001 -410.005786001 Force two-norm initial, final = 0.993045 2.53631e-06 Force max component initial, final = 0.895277 1.97517e-06 Final line search alpha, max atom move = 1 1.97517e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52678 | 0.52678 | 0.52678 | 0.0 | 84.56 Neigh | 0.023637 | 0.023637 | 0.023637 | 0.0 | 3.79 Comm | 0.018329 | 0.018329 | 0.018329 | 0.0 | 2.94 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.08 Other | | 0.05355 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 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 : 149909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149909 -410.09489 -410.09489 -309.66058 175.33008 106.68131 -1210.9931 -410.09489 0 150000 -410.10153 -410.10153 -45.545905 -31.22581 -53.37661 -52.035296 -410.10153 0 150100 -410.1016 -410.1016 -8.1864565 -13.399146 -11.550627 0.39040355 -410.1016 0 150200 -410.1016 -410.1016 2.275944 0.066483998 -0.048293523 6.8096415 -410.1016 0 150300 -410.10161 -410.10161 -0.20441464 -0.40425891 0.28463777 -0.49362276 -410.10161 0 150400 -410.10161 -410.10161 -0.10486866 -0.68497769 0.013256421 0.3571153 -410.10161 0 150500 -410.10161 -410.10161 0.020246015 -0.01323228 0.15381141 -0.079841083 -410.10161 0 150559 -410.10161 -410.10161 -0.042114904 -0.05430203 -0.032293571 -0.039749111 -410.10161 0 Loop time of 0.885911 on 1 procs for 650 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.094894241 -410.101605992 -410.101605992 Force two-norm initial, final = 1.09526 0.00010057 Force max component initial, final = 1.03784 4.65132e-05 Final line search alpha, max atom move = 1 4.65132e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66841 | 0.66841 | 0.66841 | 0.0 | 75.45 Neigh | 0.11984 | 0.11984 | 0.11984 | 0.0 | 13.53 Comm | 0.029377 | 0.029377 | 0.029377 | 0.0 | 3.32 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.08 Other | | 0.06745 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22800 ave 22800 max 22800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22800 Ave neighs/atom = 196.552 Neighbor list builds = 222 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150559 -410.19341 -410.19341 -404.45323 -52.524456 126.62879 -1287.464 -410.19341 0 150600 -410.2004 -410.2004 -98.635447 -151.04445 -107.33166 -37.53023 -410.2004 0 150700 -410.2008 -410.2008 15.520762 -14.91964 -9.9739445 71.455872 -410.2008 0 150800 -410.20088 -410.20088 6.2680063 -4.5274014 -0.18019188 23.511612 -410.20088 0 150900 -410.20089 -410.20089 -1.9846708 -2.0784674 -1.9822559 -1.8932892 -410.20089 0 151000 -410.20089 -410.20089 1.4433408 3.0260585 0.5645076 0.73945619 -410.20089 0 151100 -410.20089 -410.20089 0.009790715 0.020062537 0.021374022 -0.012064414 -410.20089 0 151200 -410.20089 -410.20089 0.0072743469 8.4831594e-05 0.00077823138 0.020959978 -410.20089 0 151300 -410.20089 -410.20089 -0.0053648613 -0.0025564418 -0.0092706872 -0.0042674549 -410.20089 0 151386 -410.20089 -410.20089 3.4480983e-06 4.1328001e-06 4.413725e-06 1.7977697e-06 -410.20089 0 Loop time of 1.25202 on 1 procs for 827 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.19341077 -410.200891023 -410.200891023 Force two-norm initial, final = 1.15326 6.07164e-09 Force max component initial, final = 1.10302 3.77959e-09 Final line search alpha, max atom move = 1 3.77959e-09 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89464 | 0.89464 | 0.89464 | 0.0 | 71.46 Neigh | 0.2184 | 0.2184 | 0.2184 | 0.0 | 17.44 Comm | 0.044531 | 0.044531 | 0.044531 | 0.0 | 3.56 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.08 Other | | 0.09333 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22784 ave 22784 max 22784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22784 Ave neighs/atom = 196.414 Neighbor list builds = 392 Dangerous builds = 336 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151386 -410.29322 -410.29322 -440.19884 -239.79593 154.82543 -1235.626 -410.29322 0 151400 -410.29915 -410.29915 101.49456 1.6514851 297.62851 5.2036754 -410.29915 0 151500 -410.3002 -410.3002 25.312237 7.5793754 10.485627 57.871709 -410.3002 0 151600 -410.30027 -410.30027 4.8475942 -5.6000723 -5.6013403 25.744195 -410.30027 0 151700 -410.30028 -410.30028 2.7825069 1.4202843 1.5308891 5.3963474 -410.30028 0 151800 -410.30028 -410.30028 2.1163735 2.2908522 0.80339528 3.2548731 -410.30028 0 151900 -410.30028 -410.30028 -0.061920582 0.13430307 -0.43388608 0.11382126 -410.30028 0 152000 -410.30028 -410.30028 0.0029858271 0.001697333 0.0036144644 0.0036456839 -410.30028 0 152100 -410.30028 -410.30028 -1.1097376e-06 7.2056821e-06 -2.3009707e-05 1.2474812e-05 -410.30028 0 152200 -410.30028 -410.30028 1.03437e-08 1.4721001e-08 1.6531215e-09 1.4656977e-08 -410.30028 0 152300 -410.30028 -410.30028 3.5295569e-08 3.5917421e-08 4.8170539e-08 2.1798749e-08 -410.30028 0 152394 -410.30028 -410.30028 -1.1669022e-08 -1.3820704e-09 1.162828e-08 -4.5253276e-08 -410.30028 0 Loop time of 1.39331 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 = -410.293220671 -410.300284631 -410.300284631 Force two-norm initial, final = 1.12954 4.01698e-11 Force max component initial, final = 1.05819 3.87609e-11 Final line search alpha, max atom move = 1 3.87609e-11 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0491 | 1.0491 | 1.0491 | 0.0 | 75.30 Neigh | 0.18839 | 0.18839 | 0.18839 | 0.0 | 13.52 Comm | 0.046565 | 0.046565 | 0.046565 | 0.0 | 3.34 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.0011175 | 0.0011175 | 0.0011175 | 0.0 | 0.08 Other | | 0.1079 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 Neighbor list builds = 346 Dangerous builds = 271 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152394 -410.38612 -410.38612 -377.29943 -259.64458 207.6682 -1079.9219 -410.38612 0 152400 -410.39009 -410.39009 208.94465 300.36261 93.395989 233.07535 -410.39009 0 152500 -410.3916 -410.3916 -6.1412686 -11.04947 -9.4347607 2.0604244 -410.3916 0 152600 -410.3916 -410.3916 -0.46220623 -0.75977717 -0.12102812 -0.50581339 -410.3916 0 152700 -410.3916 -410.3916 2.1975235 3.1816967 1.96641 1.444464 -410.3916 0 152800 -410.3916 -410.3916 -0.0043940198 -0.0029067179 0.0098849972 -0.020160339 -410.3916 0 152900 -410.3916 -410.3916 -0.0031043952 0.0085708067 0.0034584452 -0.021342437 -410.3916 0 153000 -410.3916 -410.3916 -0.0010448156 -0.0010067563 -0.0042656961 0.0021380055 -410.3916 0 153092 -410.3916 -410.3916 -0.00019249722 -0.000715376 0.00081898974 -0.00068110541 -410.3916 0 Loop time of 0.876145 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 = -410.386117885 -410.391603226 -410.391603226 Force two-norm initial, final = 1.00654 1.32996e-06 Force max component initial, final = 0.924498 7.00774e-07 Final line search alpha, max atom move = 1 7.00774e-07 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74783 | 0.74783 | 0.74783 | 0.0 | 85.35 Neigh | 0.024834 | 0.024834 | 0.024834 | 0.0 | 2.83 Comm | 0.025744 | 0.025744 | 0.025744 | 0.0 | 2.94 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.08 Other | | 0.07686 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22824 ave 22824 max 22824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22824 Ave neighs/atom = 196.759 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 : 153092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153092 -410.46295 -410.46295 -295.03087 -280.39956 254.54697 -859.24002 -410.46295 0 153100 -410.4656 -410.4656 29.87681 162.04199 18.807926 -91.219485 -410.4656 0 153200 -410.46651 -410.46651 -20.40169 -11.89623 -30.534198 -18.774643 -410.46651 0 153300 -410.46651 -410.46651 -4.1150234 -4.2333259 -4.0392895 -4.0724547 -410.46651 0 153400 -410.46651 -410.46651 0.060844328 0.027940859 0.038209432 0.11638269 -410.46651 0 153500 -410.46651 -410.46651 0.05113094 0.083117645 0.16393861 -0.093663438 -410.46651 0 153596 -410.46651 -410.46651 -0.00038676657 -0.0019211663 0.0015199096 -0.00075904302 -410.46651 0 Loop time of 0.634825 on 1 procs for 504 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.462952996 -410.466508829 -410.466508829 Force two-norm initial, final = 0.834757 3.66672e-06 Force max component initial, final = 0.735369 1.644e-06 Final line search alpha, max atom move = 1 1.644e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52593 | 0.52593 | 0.52593 | 0.0 | 82.85 Neigh | 0.035363 | 0.035363 | 0.035363 | 0.0 | 5.57 Comm | 0.018943 | 0.018943 | 0.018943 | 0.0 | 2.98 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.09 Other | | 0.05391 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22820 ave 22820 max 22820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22820 Ave neighs/atom = 196.724 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153596 -410.51725 -410.51725 -211.64245 -320.81586 279.53866 -593.65015 -410.51725 0 153600 -410.51795 -410.51795 488.9163 744.9346 798.42727 -76.612959 -410.51795 0 153700 -410.51901 -410.51901 5.6321264 4.12791 1.9733319 10.795137 -410.51901 0 153800 -410.51903 -410.51903 1.601659 0.9405471 0.10488925 3.7595406 -410.51903 0 153900 -410.51904 -410.51904 2.9429733 2.0113234 1.0442874 5.773309 -410.51904 0 154000 -410.51904 -410.51904 -2.4035395 -1.5435193 -0.66901117 -4.9980879 -410.51904 0 154100 -410.51904 -410.51904 -0.30416493 -0.17770431 -0.042974972 -0.69181551 -410.51904 0 154200 -410.51904 -410.51904 -0.69334231 -0.40676457 -0.10517013 -1.5680922 -410.51904 0 154300 -410.51904 -410.51904 -0.1135579 -0.088108567 -0.071769034 -0.1807961 -410.51904 0 154400 -410.51904 -410.51904 -0.072270675 -0.12011473 -0.011739215 -0.084958076 -410.51904 0 154500 -410.51904 -410.51904 0.012291475 0.00040191055 0.0052252499 0.031247266 -410.51904 0 154549 -410.51904 -410.51904 -0.0066984325 -0.018324019 -0.0026883813 0.00091710307 -410.51904 0 Loop time of 1.21818 on 1 procs for 953 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.517251144 -410.51903633 -410.51903633 Force two-norm initial, final = 0.64487 1.60943e-05 Force max component initial, final = 0.507965 1.56791e-05 Final line search alpha, max atom move = 1 1.56791e-05 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9892 | 0.9892 | 0.9892 | 0.0 | 81.20 Neigh | 0.088442 | 0.088442 | 0.088442 | 0.0 | 7.26 Comm | 0.037475 | 0.037475 | 0.037475 | 0.0 | 3.08 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.02 Modify | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 0.08 Other | | 0.1018 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22652 ave 22652 max 22652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22652 Ave neighs/atom = 195.276 Neighbor list builds = 156 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 : 154549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154549 -410.5457 -410.5457 -98.489414 -336.76471 343.61424 -302.31777 -410.5457 0 154600 -410.54622 -410.54622 10.200679 7.6692357 35.975666 -13.042864 -410.54622 0 154700 -410.54625 -410.54625 2.0770953 1.0972693 2.5279527 2.6060638 -410.54625 0 154800 -410.54625 -410.54625 1.1833419 1.3187599 2.2221229 0.0091427174 -410.54625 0 154900 -410.54625 -410.54625 0.81819967 0.92968136 0.62401885 0.90089878 -410.54625 0 155000 -410.54625 -410.54625 -0.88341423 -1.0991402 -1.0966372 -0.45446528 -410.54625 0 155100 -410.54625 -410.54625 0.0082265625 0.0088039288 0.0066715862 0.0092041725 -410.54625 0 155200 -410.54625 -410.54625 0.0078786801 0.0014920557 0.0033824704 0.018761514 -410.54625 0 155300 -410.54625 -410.54625 1.6122324e-05 0.00018570656 0.00036157903 -0.00049891862 -410.54625 0 155400 -410.54625 -410.54625 4.469151e-08 1.1984918e-07 4.9456533e-08 -3.5231186e-08 -410.54625 0 155500 -410.54625 -410.54625 -8.8332249e-07 -9.7137949e-07 -7.9257616e-07 -8.8601183e-07 -410.54625 0 155527 -410.54625 -410.54625 1.2134519e-07 4.8108547e-08 1.3185876e-07 1.8406826e-07 -410.54625 0 Loop time of 1.19532 on 1 procs for 978 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.545697046 -410.546254537 -410.546254537 Force two-norm initial, final = 0.493058 2.01292e-10 Force max component initial, final = 0.293973 1.57484e-10 Final line search alpha, max atom move = 1 1.57484e-10 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0136 | 1.0136 | 1.0136 | 0.0 | 84.80 Neigh | 0.041119 | 0.041119 | 0.041119 | 0.0 | 3.44 Comm | 0.034916 | 0.034916 | 0.034916 | 0.0 | 2.92 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.02 Modify | 0.0010858 | 0.0010858 | 0.0010858 | 0.0 | 0.09 Other | | 0.1043 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22660 ave 22660 max 22660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22660 Ave neighs/atom = 195.345 Neighbor list builds = 69 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155527 -410.54899 -410.54899 9.3541214 -340.3538 389.95078 -21.534616 -410.54899 0 155600 -410.54912 -410.54912 -1.8082672 -2.6373999 2.2160244 -5.0034262 -410.54912 0 155700 -410.54913 -410.54913 -1.4827011 -3.6556753 1.5418709 -2.3342989 -410.54913 0 155800 -410.54913 -410.54913 -0.061439403 -0.06539953 0.00980495 -0.12872363 -410.54913 0 155900 -410.54913 -410.54913 0.00068054395 -0.025629317 -0.018889892 0.04656084 -410.54913 0 156000 -410.54913 -410.54913 -0.019901077 -0.036332106 -0.027285639 0.0039145156 -410.54913 0 156074 -410.54913 -410.54913 0.0036718644 0.0048178194 0.014166685 -0.0079689116 -410.54913 0 Loop time of 0.655518 on 1 procs for 547 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.548992779 -410.549125626 -410.549125626 Force two-norm initial, final = 0.443646 1.46169e-05 Force max component initial, final = 0.33358 1.21149e-05 Final line search alpha, max atom move = 1 1.21149e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56891 | 0.56891 | 0.56891 | 0.0 | 86.79 Neigh | 0.0096226 | 0.0096226 | 0.0096226 | 0.0 | 1.47 Comm | 0.018558 | 0.018558 | 0.018558 | 0.0 | 2.83 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.09 Other | | 0.05776 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22648 ave 22648 max 22648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22648 Ave neighs/atom = 195.241 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 : 156074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156074 -410.5239 -410.5239 89.142349 11.270105 -33.882203 290.03915 -410.5239 0 156100 -410.52426 -410.52426 31.678041 34.646167 35.974389 24.413567 -410.52426 0 156200 -410.5243 -410.5243 0.52559078 3.6583148 1.8252283 -3.9067707 -410.5243 0 156300 -410.5243 -410.5243 -0.13125252 -0.075563715 -0.26384246 -0.054351372 -410.5243 0 156400 -410.5243 -410.5243 0.10516623 0.099809979 0.08256987 0.13311884 -410.5243 0 156500 -410.5243 -410.5243 -0.0067515531 -0.027291409 0.0045550287 0.0024817204 -410.5243 0 156600 -410.5243 -410.5243 0.0047712171 0.00198473 0.00844296 0.0038859614 -410.5243 0 156620 -410.5243 -410.5243 0.0024672128 0.0003362401 0.0028388403 0.0042265579 -410.5243 0 Loop time of 0.690537 on 1 procs for 546 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.523899939 -410.524299055 -410.524299055 Force two-norm initial, final = 0.261031 5.00213e-06 Force max component initial, final = 0.248114 3.61528e-06 Final line search alpha, max atom move = 1 3.61528e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58155 | 0.58155 | 0.58155 | 0.0 | 84.22 Neigh | 0.027528 | 0.027528 | 0.027528 | 0.0 | 3.99 Comm | 0.020342 | 0.020342 | 0.020342 | 0.0 | 2.95 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.09 Other | | 0.06035 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22648 ave 22648 max 22648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22648 Ave neighs/atom = 195.241 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 : 156620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156620 -410.50198 -410.50198 83.124007 -414.94899 397.62373 266.69728 -410.50198 0 156700 -410.50246 -410.50246 6.0532822 0.85399052 -0.34564993 17.651506 -410.50246 0 156800 -410.50246 -410.50246 0.35435885 0.84308476 -0.15833573 0.37832754 -410.50246 0 156900 -410.50246 -410.50246 -0.014082232 -0.190169 0.0063311008 0.14159121 -410.50246 0 157000 -410.50246 -410.50246 -0.00095448996 -0.0020292377 -0.0018502335 0.0010160013 -410.50246 0 157033 -410.50246 -410.50246 0.0017346813 0.0024118712 0.0025282031 0.00026396969 -410.50246 0 Loop time of 0.524124 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 = -410.501982798 -410.502457154 -410.502457154 Force two-norm initial, final = 0.546934 3.02294e-06 Force max component initial, final = 0.354992 2.16235e-06 Final line search alpha, max atom move = 1 2.16235e-06 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44856 | 0.44856 | 0.44856 | 0.0 | 85.58 Neigh | 0.013232 | 0.013232 | 0.013232 | 0.0 | 2.52 Comm | 0.015011 | 0.015011 | 0.015011 | 0.0 | 2.86 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.09 Other | | 0.04675 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 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 : 157033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157033 -410.46591 -410.46591 135.63835 -412.84811 401.23162 418.53154 -410.46591 0 157100 -410.4668 -410.4668 -5.6036766 2.3827099 -6.9873482 -12.206391 -410.4668 0 157200 -410.46681 -410.46681 0.15916721 0.18615372 0.12095844 0.17038948 -410.46681 0 157240 -410.46681 -410.46681 -0.068196088 -0.10899108 -0.075091627 -0.020505552 -410.46681 0 Loop time of 0.284319 on 1 procs for 207 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.465907058 -410.466810012 -410.466810012 Force two-norm initial, final = 0.619083 0.000156336 Force max component initial, final = 0.358078 9.32916e-05 Final line search alpha, max atom move = 1 9.32916e-05 Iterations, force evaluations = 207 414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22986 | 0.22986 | 0.22986 | 0.0 | 80.85 Neigh | 0.021693 | 0.021693 | 0.021693 | 0.0 | 7.63 Comm | 0.0086627 | 0.0086627 | 0.0086627 | 0.0 | 3.05 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.09 Other | | 0.02381 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 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 : 157240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157240 -410.42287 -410.42287 179.8767 -352.79171 389.1161 503.30572 -410.42287 0 157300 -410.42404 -410.42404 -21.324982 -16.752047 -7.1823255 -40.040574 -410.42404 0 157400 -410.42405 -410.42405 5.306006 -1.7461462 5.5009025 12.163262 -410.42405 0 157500 -410.42406 -410.42406 1.3699566 0.7664241 1.4838592 1.8595864 -410.42406 0 157600 -410.42406 -410.42406 -1.3633679 -3.2699894 -0.39493851 -0.42517568 -410.42406 0 157700 -410.42406 -410.42406 -0.0010271443 0.00044394081 -0.0014051095 -0.0021202643 -410.42406 0 157800 -410.42406 -410.42406 -0.00020350548 0.0011974407 0.00021296025 -0.0020209174 -410.42406 0 157900 -410.42406 -410.42406 -3.9298856e-05 -4.9011221e-05 -3.8659693e-05 -3.0225655e-05 -410.42406 0 158000 -410.42406 -410.42406 1.5198401e-07 1.5173242e-07 4.2944899e-07 -1.2522937e-07 -410.42406 0 158098 -410.42406 -410.42406 1.0648305e-08 7.5709564e-09 2.5499223e-08 -1.1252631e-09 -410.42406 0 Loop time of 1.04862 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 = -410.422870468 -410.42405592 -410.42405592 Force two-norm initial, final = 0.636155 2.35293e-11 Force max component initial, final = 0.430644 2.18152e-11 Final line search alpha, max atom move = 1 2.18152e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91037 | 0.91037 | 0.91037 | 0.0 | 86.82 Neigh | 0.015431 | 0.015431 | 0.015431 | 0.0 | 1.47 Comm | 0.029363 | 0.029363 | 0.029363 | 0.0 | 2.80 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.0010095 | 0.0010095 | 0.0010095 | 0.0 | 0.10 Other | | 0.09227 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 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 : 158098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158098 -410.37902 -410.37902 204.13736 -273.15 357.47294 528.08913 -410.37902 0 158100 -410.37917 -410.37917 13.626728 31.045717 54.389051 -44.554582 -410.37917 0 158200 -410.38023 -410.38023 1.7818656 0.54308959 1.3999169 3.4025904 -410.38023 0 158300 -410.38023 -410.38023 0.96528085 0.43904662 0.59433313 1.8624628 -410.38023 0 158400 -410.38023 -410.38023 0.44852871 0.20734767 0.26505549 0.87318295 -410.38023 0 158500 -410.38023 -410.38023 0.040102935 0.04272575 0.11648318 -0.038900125 -410.38023 0 158600 -410.38023 -410.38023 0.024135872 -0.010812731 0.051935566 0.031284782 -410.38023 0 158700 -410.38023 -410.38023 0.0013613709 -4.3153162e-05 0.0028491561 0.0012781096 -410.38023 0 158800 -410.38023 -410.38023 0.00020658961 0.0001587749 0.00019635149 0.00026464245 -410.38023 0 158900 -410.38023 -410.38023 -1.0614297e-07 -8.6908801e-07 -1.7591086e-08 5.6825019e-07 -410.38023 0 158987 -410.38023 -410.38023 1.265713e-08 2.4049567e-08 5.3648082e-09 8.5570148e-09 -410.38023 0 Loop time of 1.08596 on 1 procs for 889 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.37902029 -410.380230409 -410.380230409 Force two-norm initial, final = 0.608406 2.68122e-11 Force max component initial, final = 0.451903 2.05883e-11 Final line search alpha, max atom move = 1 2.05883e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92734 | 0.92734 | 0.92734 | 0.0 | 85.39 Neigh | 0.032816 | 0.032816 | 0.032816 | 0.0 | 3.02 Comm | 0.031126 | 0.031126 | 0.031126 | 0.0 | 2.87 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.00098562 | 0.00098562 | 0.00098562 | 0.0 | 0.09 Other | | 0.09348 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 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 : 158987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158987 -410.33928 -410.33928 202.62353 -183.00427 291.47272 499.40213 -410.33928 0 159000 -410.34012 -410.34012 -92.731215 -146.99158 -121.70782 -9.4942491 -410.34012 0 159100 -410.34028 -410.34028 2.2928625 5.0519383 -1.0258442 2.8524934 -410.34028 0 159200 -410.34028 -410.34028 0.52051635 0.47654247 0.86653307 0.21847352 -410.34028 0 159300 -410.34028 -410.34028 0.087886366 0.18836106 -0.1195365 0.19483454 -410.34028 0 159400 -410.34028 -410.34028 -0.039941955 -0.074733027 -0.036082729 -0.0090101081 -410.34028 0 159437 -410.34028 -410.34028 0.0062958322 0.0097944289 0.00063959647 0.0084534712 -410.34028 0 Loop time of 0.527566 on 1 procs for 450 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.339283423 -410.340282074 -410.340282074 Force two-norm initial, final = 0.532706 1.4982e-05 Force max component initial, final = 0.427414 8.38533e-06 Final line search alpha, max atom move = 1 8.38533e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44561 | 0.44561 | 0.44561 | 0.0 | 84.46 Neigh | 0.023112 | 0.023112 | 0.023112 | 0.0 | 4.38 Comm | 0.015303 | 0.015303 | 0.015303 | 0.0 | 2.90 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.08 Other | | 0.04301 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22872 ave 22872 max 22872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22872 Ave neighs/atom = 197.172 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 : 159437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159437 -410.30747 -410.30747 182.31956 -115.58999 229.89971 432.64894 -410.30747 0 159500 -410.30814 -410.30814 0.18375709 0.46393021 -2.1636603 2.2510013 -410.30814 0 159600 -410.30815 -410.30815 -0.18260718 -0.67046365 0.095629578 0.02701254 -410.30815 0 159700 -410.30815 -410.30815 0.083453329 0.11384808 -0.071127875 0.20763978 -410.30815 0 159800 -410.30815 -410.30815 0.2578984 0.13723285 0.36801311 0.26844925 -410.30815 0 159900 -410.30815 -410.30815 0.00011471132 -0.00057751318 0.00067439972 0.00024724743 -410.30815 0 160000 -410.30815 -410.30815 -7.1989633e-05 7.1247558e-05 -3.0178722e-05 -0.00025703774 -410.30815 0 160100 -410.30815 -410.30815 3.3744165e-05 1.961211e-05 3.887602e-05 4.2744366e-05 -410.30815 0 160125 -410.30815 -410.30815 5.7988558e-07 -9.3845652e-07 2.2556321e-06 4.2248118e-07 -410.30815 0 Loop time of 0.871232 on 1 procs for 688 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.307468981 -410.308149745 -410.308149745 Force two-norm initial, final = 0.441378 2.43461e-09 Force max component initial, final = 0.370337 1.93085e-09 Final line search alpha, max atom move = 1 1.93085e-09 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74584 | 0.74584 | 0.74584 | 0.0 | 85.61 Neigh | 0.02369 | 0.02369 | 0.02369 | 0.0 | 2.72 Comm | 0.024871 | 0.024871 | 0.024871 | 0.0 | 2.85 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.09 Other | | 0.07592 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160125 -410.28651 -410.28651 167.46941 -23.966696 178.04564 348.32927 -410.28651 0 160200 -410.28689 -410.28689 4.600303 17.812194 -2.8038745 -1.2074102 -410.28689 0 160300 -410.28689 -410.28689 -0.24530604 -0.82219311 0.11943984 -0.03316485 -410.28689 0 160400 -410.28689 -410.28689 0.40022059 -0.44876177 0.77852128 0.87090226 -410.28689 0 160500 -410.28689 -410.28689 0.024232163 0.024583267 0.050454352 -0.0023411306 -410.28689 0 160600 -410.28689 -410.28689 0.0047266415 0.008484351 0.0026816897 0.0030138836 -410.28689 0 160700 -410.28689 -410.28689 0.00049590498 0.0003400971 0.00092859944 0.00021901841 -410.28689 0 160800 -410.28689 -410.28689 0.00014989128 0.00060981922 -0.0001779233 1.7777938e-05 -410.28689 0 160890 -410.28689 -410.28689 -3.3816601e-07 9.5090968e-07 -4.878375e-06 2.9129673e-06 -410.28689 0 Loop time of 0.965676 on 1 procs for 765 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.286513463 -410.286892033 -410.286892033 Force two-norm initial, final = 0.34212 9.30985e-09 Force max component initial, final = 0.298202 4.17666e-09 Final line search alpha, max atom move = 1 4.17666e-09 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83413 | 0.83413 | 0.83413 | 0.0 | 86.38 Neigh | 0.018237 | 0.018237 | 0.018237 | 0.0 | 1.89 Comm | 0.027356 | 0.027356 | 0.027356 | 0.0 | 2.83 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.09 Other | | 0.08491 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22864 ave 22864 max 22864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22864 Ave neighs/atom = 197.103 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 : 160890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160890 -410.27719 -410.27719 135.99845 55.646404 109.09262 243.25632 -410.27719 0 160900 -410.27729 -410.27729 61.663717 43.707702 144.72762 -3.4441685 -410.27729 0 161000 -410.27733 -410.27733 1.5121453 0.71503071 5.371392 -1.5499867 -410.27733 0 161100 -410.27734 -410.27734 -0.75093241 -1.5196071 -0.57038227 -0.16280781 -410.27734 0 161200 -410.27734 -410.27734 -0.44360926 -0.79257108 -0.13322625 -0.40503047 -410.27734 0 161300 -410.27734 -410.27734 0.044669179 0.019780115 0.041026226 0.073201196 -410.27734 0 161400 -410.27734 -410.27734 -0.00098407005 -0.0026724411 0.00054454236 -0.00082431139 -410.27734 0 161500 -410.27734 -410.27734 -5.5304038e-05 -7.564532e-05 -4.5212757e-05 -4.5054037e-05 -410.27734 0 161591 -410.27734 -410.27734 -1.6042151e-06 -2.9553313e-06 -2.2246875e-06 3.6737352e-07 -410.27734 0 Loop time of 0.858459 on 1 procs for 701 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.277194138 -410.277335099 -410.277335099 Force two-norm initial, final = 0.235793 3.20028e-09 Force max component initial, final = 0.208277 2.53061e-09 Final line search alpha, max atom move = 1 2.53061e-09 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74307 | 0.74307 | 0.74307 | 0.0 | 86.56 Neigh | 0.015018 | 0.015018 | 0.015018 | 0.0 | 1.75 Comm | 0.024482 | 0.024482 | 0.024482 | 0.0 | 2.85 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.09 Other | | 0.07498 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22844 ave 22844 max 22844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22844 Ave neighs/atom = 196.931 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 : 161591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161591 -410.27914 -410.27914 90.993993 136.85775 47.514017 88.610212 -410.27914 0 161600 -410.27916 -410.27916 -30.533816 -34.113554 -17.860165 -39.627729 -410.27916 0 161700 -410.27918 -410.27918 1.001598 1.3664643 2.3032737 -0.66494392 -410.27918 0 161800 -410.27918 -410.27918 -0.26689742 -0.01466284 -0.33320996 -0.45281947 -410.27918 0 161900 -410.27918 -410.27918 -0.103097 0.33931234 0.057141854 -0.70574521 -410.27918 0 162000 -410.27918 -410.27918 -0.00014419804 -0.001397886 -0.0020760304 0.0030413223 -410.27918 0 162100 -410.27918 -410.27918 0.0013123871 0.0025116545 0.00099968332 0.00042582356 -410.27918 0 162200 -410.27918 -410.27918 -5.9246388e-05 -0.00014762933 -0.00012685715 9.6747322e-05 -410.27918 0 162300 -410.27918 -410.27918 0.00010496402 5.8825407e-06 0.00018135414 0.00012765538 -410.27918 0 162400 -410.27918 -410.27918 1.3115955e-06 5.7347887e-07 1.695735e-06 1.6655728e-06 -410.27918 0 162500 -410.27918 -410.27918 3.733436e-09 8.6346251e-09 -2.9946619e-10 2.865149e-09 -410.27918 0 162508 -410.27918 -410.27918 -1.5705975e-09 -3.0113557e-09 -6.3139251e-10 -1.0690442e-09 -410.27918 0 Loop time of 1.14136 on 1 procs for 917 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.279142152 -410.279177313 -410.279177313 Force two-norm initial, final = 0.146382 3.08976e-12 Force max component initial, final = 0.11719 2.5786e-12 Final line search alpha, max atom move = 1 2.5786e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99888 | 0.99888 | 0.99888 | 0.0 | 87.52 Neigh | 0.0077987 | 0.0077987 | 0.0077987 | 0.0 | 0.68 Comm | 0.03128 | 0.03128 | 0.03128 | 0.0 | 2.74 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.02 Modify | 0.0010355 | 0.0010355 | 0.0010355 | 0.0 | 0.09 Other | | 0.1021 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22852 ave 22852 max 22852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22852 Ave neighs/atom = 197 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 : 162508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162508 -410.29201 -410.29201 13.652223 175.74416 -51.010614 -83.77688 -410.29201 0 162600 -410.29211 -410.29211 1.5952164 1.91359 1.8687355 1.0033237 -410.29211 0 162700 -410.29212 -410.29212 0.0404124 0.066678061 0.1415963 -0.087037166 -410.29212 0 162800 -410.29212 -410.29212 -0.022534838 -0.022201896 0.10059801 -0.14600063 -410.29212 0 162900 -410.29212 -410.29212 0.0048211729 0.0017681493 0.016781755 -0.0040863855 -410.29212 0 163000 -410.29212 -410.29212 -0.00026569997 -0.00050250927 4.6630307e-05 -0.00034122095 -410.29212 0 163006 -410.29212 -410.29212 -1.8198172e-05 -1.8335193e-06 -3.18819e-05 -2.0879096e-05 -410.29212 0 Loop time of 0.610246 on 1 procs for 498 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.292014259 -410.292115081 -410.292115081 Force two-norm initial, final = 0.17738 5.49279e-08 Force max component initial, final = 0.150498 2.73037e-08 Final line search alpha, max atom move = 1 2.73037e-08 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53087 | 0.53087 | 0.53087 | 0.0 | 86.99 Neigh | 0.0085855 | 0.0085855 | 0.0085855 | 0.0 | 1.41 Comm | 0.016938 | 0.016938 | 0.016938 | 0.0 | 2.78 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.09 Other | | 0.0532 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163006 -410.31559 -410.31559 -16.331413 247.17507 -115.18112 -180.98818 -410.31559 0 163100 -410.31589 -410.31589 -1.1017131 0.86523367 -1.2674689 -2.9029042 -410.31589 0 163200 -410.31589 -410.31589 0.31979805 0.41481247 0.031530519 0.51305116 -410.31589 0 163300 -410.31589 -410.31589 -0.0040683789 0.027977643 0.0057822654 -0.045965045 -410.31589 0 163400 -410.31589 -410.31589 -0.016330799 -0.019522413 -0.0029472822 -0.026522703 -410.31589 0 163500 -410.31589 -410.31589 -0.0025456761 -0.0016925493 -0.0032691258 -0.0026753531 -410.31589 0 163600 -410.31589 -410.31589 -0.00017204996 -0.00015614792 -0.00076197578 0.00040197382 -410.31589 0 163700 -410.31589 -410.31589 -0.00016989333 -0.0008224093 -0.00030538103 0.00061811036 -410.31589 0 163712 -410.31589 -410.31589 0.0020225372 0.0020059341 0.0019736975 0.0020879799 -410.31589 0 Loop time of 0.856454 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 = -410.31558577 -410.315886528 -410.315886528 Force two-norm initial, final = 0.288942 3.00412e-06 Force max component initial, final = 0.211669 1.78818e-06 Final line search alpha, max atom move = 1 1.78818e-06 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74368 | 0.74368 | 0.74368 | 0.0 | 86.83 Neigh | 0.013825 | 0.013825 | 0.013825 | 0.0 | 1.61 Comm | 0.023852 | 0.023852 | 0.023852 | 0.0 | 2.78 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.09 Other | | 0.07417 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22884 ave 22884 max 22884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22884 Ave neighs/atom = 197.276 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 : 163712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163712 -410.34704 -410.34704 -67.392873 264.99589 -183.95911 -283.2154 -410.34704 0 163800 -410.34763 -410.34763 -5.8432538 -17.828636 3.7872257 -3.4883511 -410.34763 0 163900 -410.34763 -410.34763 -0.038773628 0.032891125 -0.36327053 0.21405852 -410.34763 0 164000 -410.34763 -410.34763 -0.11687546 -0.16611195 -0.056616319 -0.12789813 -410.34763 0 164100 -410.34763 -410.34763 -0.00076329359 -0.00086163207 -0.0018516474 0.00042339872 -410.34763 0 164200 -410.34763 -410.34763 -0.00066842784 -0.00044967911 -0.00028255845 -0.001273046 -410.34763 0 164271 -410.34763 -410.34763 -0.00022584376 0.00035461551 -0.00030262753 -0.00072951925 -410.34763 0 Loop time of 0.710967 on 1 procs for 559 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.34703856 -410.347630417 -410.347630417 Force two-norm initial, final = 0.379828 9.42146e-07 Force max component initial, final = 0.242528 6.24761e-07 Final line search alpha, max atom move = 1 6.24761e-07 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59994 | 0.59994 | 0.59994 | 0.0 | 84.38 Neigh | 0.029613 | 0.029613 | 0.029613 | 0.0 | 4.17 Comm | 0.020568 | 0.020568 | 0.020568 | 0.0 | 2.89 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.09 Other | | 0.0601 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22900 ave 22900 max 22900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22900 Ave neighs/atom = 197.414 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 : 164271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164271 -410.38241 -410.38241 -105.35467 301.70688 -258.37197 -359.39891 -410.38241 0 164300 -410.38321 -410.38321 -22.044279 -60.900213 -43.919273 38.686648 -410.38321 0 164400 -410.38325 -410.38325 0.50599718 1.7836059 -0.54255144 0.27693706 -410.38325 0 164500 -410.38325 -410.38325 -0.52981463 0.20458062 -0.97993896 -0.81408555 -410.38325 0 164600 -410.38325 -410.38325 -0.14315179 -0.035067845 -0.28322208 -0.11116546 -410.38325 0 164700 -410.38325 -410.38325 0.0017000724 0.001243137 0.0025540646 0.0013030156 -410.38325 0 164800 -410.38325 -410.38325 2.7492906e-06 1.5359423e-06 5.8966449e-06 8.1528469e-07 -410.38325 0 164894 -410.38325 -410.38325 1.3577975e-07 1.8541178e-07 -1.2903661e-07 3.5096409e-07 -410.38325 0 Loop time of 0.768986 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 = -410.382412562 -410.383253966 -410.383253966 Force two-norm initial, final = 0.472032 8.46464e-10 Force max component initial, final = 0.307748 3.00551e-10 Final line search alpha, max atom move = 1 3.00551e-10 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65976 | 0.65976 | 0.65976 | 0.0 | 85.80 Neigh | 0.02103 | 0.02103 | 0.02103 | 0.0 | 2.73 Comm | 0.021685 | 0.021685 | 0.021685 | 0.0 | 2.82 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.09 Other | | 0.06563 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22892 ave 22892 max 22892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22892 Ave neighs/atom = 197.345 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 : 164894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164894 -410.4175 -410.4175 -117.09451 318.85242 -282.52602 -387.60994 -410.4175 0 164900 -410.41818 -410.41818 134.93094 230.95503 190.25876 -16.42095 -410.41818 0 165000 -410.41843 -410.41843 0.37082793 0.69099526 1.9019541 -1.4804655 -410.41843 0 165100 -410.41843 -410.41843 -0.26738415 -0.2113467 -0.2806817 -0.31012405 -410.41843 0 165200 -410.41843 -410.41843 -0.32553232 0.12318007 -0.56436488 -0.53541214 -410.41843 0 165300 -410.41843 -410.41843 0.014436008 0.0073162594 0.072202 -0.036210235 -410.41843 0 165400 -410.41843 -410.41843 0.0030688361 0.0056068923 0.00068161317 0.0029180028 -410.41843 0 165500 -410.41843 -410.41843 0.00026612666 6.8387027e-05 0.00044439473 0.00028559823 -410.41843 0 165600 -410.41843 -410.41843 -9.0758726e-05 -8.8508156e-05 -8.7482201e-05 -9.628582e-05 -410.41843 0 165605 -410.41843 -410.41843 6.6838742e-05 4.6892366e-05 7.1940138e-05 8.1683721e-05 -410.41843 0 Loop time of 0.875936 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 = -410.417498394 -410.418427308 -410.418427308 Force two-norm initial, final = 0.506258 1.02705e-07 Force max component initial, final = 0.331878 6.99453e-08 Final line search alpha, max atom move = 1 6.99453e-08 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74862 | 0.74862 | 0.74862 | 0.0 | 85.46 Neigh | 0.026505 | 0.026505 | 0.026505 | 0.0 | 3.03 Comm | 0.024956 | 0.024956 | 0.024956 | 0.0 | 2.85 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.09 Other | | 0.07485 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22888 ave 22888 max 22888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22888 Ave neighs/atom = 197.31 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 : 165605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165605 -410.44826 -410.44826 -118.48625 324.3942 -306.14999 -373.70297 -410.44826 0 165700 -410.44907 -410.44907 -0.63755539 -4.7402537 4.8467626 -2.0191751 -410.44907 0 165800 -410.44907 -410.44907 -0.39449372 -0.50699561 -0.10491434 -0.57157121 -410.44907 0 165900 -410.44907 -410.44907 -1.0474217 -2.8144866 -0.86969342 0.54191481 -410.44907 0 166000 -410.44907 -410.44907 -0.24894496 -0.30562312 -0.22807012 -0.21314164 -410.44907 0 166100 -410.44907 -410.44907 -0.051404894 -0.11868888 -0.02551914 -0.010006661 -410.44907 0 166200 -410.44907 -410.44907 0.0043820438 0.0091484376 0.0037668547 0.00023083908 -410.44907 0 166300 -410.44907 -410.44907 0.00053153535 0.0007994035 -0.00091891961 0.0017141222 -410.44907 0 166400 -410.44907 -410.44907 -7.5174506e-05 0.00049593089 -0.00022156821 -0.0004998862 -410.44907 0 166500 -410.44907 -410.44907 -6.8672229e-05 -6.7284746e-05 -4.5908172e-05 -9.2823768e-05 -410.44907 0 166598 -410.44907 -410.44907 -2.394796e-06 -2.8142074e-06 -2.1582224e-06 -2.2119582e-06 -410.44907 0 Loop time of 1.26486 on 1 procs for 993 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.448255378 -410.449073701 -410.449073701 Force two-norm initial, final = 0.508776 3.79481e-09 Force max component initial, final = 0.319942 2.40839e-09 Final line search alpha, max atom move = 1 2.40839e-09 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0957 | 1.0957 | 1.0957 | 0.0 | 86.63 Neigh | 0.019655 | 0.019655 | 0.019655 | 0.0 | 1.55 Comm | 0.035865 | 0.035865 | 0.035865 | 0.0 | 2.84 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.0011201 | 0.0011201 | 0.0011201 | 0.0 | 0.09 Other | | 0.1122 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22676 ave 22676 max 22676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22676 Ave neighs/atom = 195.483 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 : 166598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166598 -410.46968 -410.46968 -83.866304 345.40117 -329.32582 -267.67426 -410.46968 0 166600 -410.46978 -410.46978 -37.288081 -21.119718 -73.512354 -17.232172 -410.46978 0 166700 -410.47015 -410.47015 7.133177 6.6767029 12.454876 2.2679522 -410.47015 0 166800 -410.47015 -410.47015 -0.35807844 -0.32258054 -0.30077524 -0.45087953 -410.47015 0 166900 -410.47015 -410.47015 0.55528467 0.6751435 0.45536319 0.53534732 -410.47015 0 167000 -410.47015 -410.47015 0.056484429 0.091854208 0.050263432 0.027335649 -410.47015 0 167100 -410.47015 -410.47015 -0.00030451372 -0.0011286036 0.0021803504 -0.001965288 -410.47015 0 167200 -410.47015 -410.47015 0.00047669221 0.00049191985 0.000521195 0.00041696179 -410.47015 0 167300 -410.47015 -410.47015 3.5144234e-06 6.695513e-06 5.4728468e-06 -1.6250898e-06 -410.47015 0 167400 -410.47015 -410.47015 1.5330592e-08 1.8093916e-08 1.2017041e-08 1.5880818e-08 -410.47015 0 167500 -410.47015 -410.47015 1.1420685e-09 3.0033779e-09 2.0829749e-09 -1.6601474e-09 -410.47015 0 167505 -410.47015 -410.47015 -3.7551336e-10 -4.3730218e-09 -1.1501181e-09 4.3965999e-09 -410.47015 0 Loop time of 1.08705 on 1 procs for 907 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.469676958 -410.470149052 -410.470149052 Force two-norm initial, final = 0.474102 6.91727e-12 Force max component initial, final = 0.295684 3.76399e-12 Final line search alpha, max atom move = 1 3.76399e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94184 | 0.94184 | 0.94184 | 0.0 | 86.64 Neigh | 0.019582 | 0.019582 | 0.019582 | 0.0 | 1.80 Comm | 0.030467 | 0.030467 | 0.030467 | 0.0 | 2.80 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.09 Other | | 0.09398 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22661 ave 22661 max 22661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22661 Ave neighs/atom = 195.353 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167505 -410.47626 -410.47626 -28.355609 300.24727 -318.63159 -66.68251 -410.47626 0 167600 -410.47639 -410.47639 3.6455542 11.017856 -0.59353636 0.51234312 -410.47639 0 167700 -410.47639 -410.47639 -2.5870121 -6.0184713 0.91408547 -2.6566504 -410.47639 0 167800 -410.47639 -410.47639 -0.15475623 -1.3074078 0.6814642 0.16167489 -410.47639 0 167900 -410.47639 -410.47639 -0.0060078591 -0.42551173 0.55665655 -0.1491684 -410.47639 0 168000 -410.47639 -410.47639 -0.063781357 -0.043697226 0.0058161843 -0.15346303 -410.47639 0 168100 -410.47639 -410.47639 0.1360183 0.054534687 0.12022072 0.2332995 -410.47639 0 168200 -410.47639 -410.47639 0.033962981 0.017938445 0.070058725 0.013891774 -410.47639 0 168300 -410.47639 -410.47639 -8.3949895e-06 0.00014876247 4.4575836e-05 -0.00021852328 -410.47639 0 168321 -410.47639 -410.47639 -2.2845589e-06 -8.1630679e-05 -4.8620512e-05 0.00012339751 -410.47639 0 Loop time of 0.992069 on 1 procs for 816 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.476263493 -410.476394571 -410.476394571 Force two-norm initial, final = 0.380174 1.60149e-07 Force max component initial, final = 0.272749 1.05629e-07 Final line search alpha, max atom move = 1 1.05629e-07 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86448 | 0.86448 | 0.86448 | 0.0 | 87.14 Neigh | 0.012944 | 0.012944 | 0.012944 | 0.0 | 1.30 Comm | 0.027421 | 0.027421 | 0.027421 | 0.0 | 2.76 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.09 Other | | 0.08615 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22672 ave 22672 max 22672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22672 Ave neighs/atom = 195.448 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 : 168321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168321 -410.46336 -410.46336 60.574701 310.76167 -310.517 181.47943 -410.46336 0 168400 -410.4636 -410.4636 -1.722877 -6.9205479 -2.0522805 3.8041973 -410.4636 0 168500 -410.4636 -410.4636 -0.41072944 -0.28272873 -0.24863409 -0.7008255 -410.4636 0 168600 -410.4636 -410.4636 -1.4393421 -1.4455873 -1.6951273 -1.1773117 -410.4636 0 168700 -410.4636 -410.4636 0.080737545 0.072922797 0.078227804 0.091062032 -410.4636 0 168800 -410.4636 -410.4636 0.0060197815 0.0069906591 0.0039138967 0.0071547888 -410.4636 0 168900 -410.4636 -410.4636 0.0031848068 0.0046560866 -0.0007274318 0.0056257654 -410.4636 0 168973 -410.4636 -410.4636 -0.0038500808 -0.010995123 -0.0023249885 0.0017698693 -410.4636 0 Loop time of 0.805051 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 = -410.463355997 -410.463597287 -410.463597287 Force two-norm initial, final = 0.409973 1.29227e-05 Force max component initial, final = 0.266006 9.40985e-06 Final line search alpha, max atom move = 1 9.40985e-06 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69848 | 0.69848 | 0.69848 | 0.0 | 86.76 Neigh | 0.012902 | 0.012902 | 0.012902 | 0.0 | 1.60 Comm | 0.022427 | 0.022427 | 0.022427 | 0.0 | 2.79 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.09 Other | | 0.07039 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22676 ave 22676 max 22676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22676 Ave neighs/atom = 195.483 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 : 168973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168973 -410.428 -410.428 137.59431 270.19826 -283.70171 426.28637 -410.428 0 169000 -410.42884 -410.42884 49.90484 58.339215 91.925046 -0.54974211 -410.42884 0 169100 -410.42899 -410.42899 18.718334 23.085936 32.081038 0.98802881 -410.42899 0 169200 -410.429 -410.429 7.9887106 11.506818 16.066401 -3.6070871 -410.429 0 169300 -410.42901 -410.42901 0.87112268 1.2809073 1.8921301 -0.55966939 -410.42901 0 169400 -410.42901 -410.42901 -0.31878439 -0.46359194 -0.68390588 0.19114466 -410.42901 0 169500 -410.42901 -410.42901 -0.82244958 -1.2195292 -1.8162091 0.5683896 -410.42901 0 169600 -410.42901 -410.42901 -0.60628479 -0.88600887 -1.3097121 0.37686662 -410.42901 0 169700 -410.42901 -410.42901 0.43701898 0.33663119 0.29583619 0.67858957 -410.42901 0 169800 -410.42901 -410.42901 0.018053591 0.065262583 -0.064758075 0.053656266 -410.42901 0 169900 -410.42901 -410.42901 0.020234238 0.0092654467 0.024851506 0.026585761 -410.42901 0 170000 -410.42901 -410.42901 0.00029715392 0.00065508012 -0.00016205919 0.00039844082 -410.42901 0 170100 -410.42901 -410.42901 -2.6412057e-06 -4.3956415e-05 3.4349062e-05 1.6837355e-06 -410.42901 0 170200 -410.42901 -410.42901 -2.3155157e-08 -9.2670763e-09 -1.1224545e-08 -4.897385e-08 -410.42901 0 170300 -410.42901 -410.42901 1.3373811e-08 1.9991705e-08 3.5425575e-08 -1.5295847e-08 -410.42901 0 170303 -410.42901 -410.42901 -9.780019e-10 2.8375434e-09 -4.3760166e-09 -1.3955325e-09 -410.42901 0 Loop time of 1.82422 on 1 procs for 1330 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.427998028 -410.429006812 -410.429006812 Force two-norm initial, final = 0.510734 5.93755e-12 Force max component initial, final = 0.364905 3.74714e-12 Final line search alpha, max atom move = 1 3.74714e-12 Iterations, force evaluations = 1330 2660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4143 | 1.4143 | 1.4143 | 0.0 | 77.53 Neigh | 0.20692 | 0.20692 | 0.20692 | 0.0 | 11.34 Comm | 0.058381 | 0.058381 | 0.058381 | 0.0 | 3.20 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.02 Modify | 0.001442 | 0.001442 | 0.001442 | 0.0 | 0.08 Other | | 0.1429 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22736 ave 22736 max 22736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22736 Ave neighs/atom = 196 Neighbor list builds = 370 Dangerous builds = 336 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170303 -410.37012 -410.37012 208.75023 187.30504 -228.22109 667.16674 -410.37012 0 170400 -410.37252 -410.37252 -1.5666256 -18.641071 9.1007306 4.8404631 -410.37252 0 170500 -410.37252 -410.37252 1.9576731 0.62405987 2.6157147 2.6332449 -410.37252 0 170600 -410.37252 -410.37252 -0.41136394 -1.1921699 0.51966527 -0.5615872 -410.37252 0 170700 -410.37252 -410.37252 0.0423457 -0.22803533 0.076210257 0.27886218 -410.37252 0 170759 -410.37252 -410.37252 -0.044162608 0.00079126356 -0.035843073 -0.097436014 -410.37252 0 Loop time of 0.578202 on 1 procs for 456 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.370118083 -410.37252082 -410.37252082 Force two-norm initial, final = 0.655101 0.000131941 Force max component initial, final = 0.571174 8.34055e-05 Final line search alpha, max atom move = 1 8.34055e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48171 | 0.48171 | 0.48171 | 0.0 | 83.31 Neigh | 0.031087 | 0.031087 | 0.031087 | 0.0 | 5.38 Comm | 0.016994 | 0.016994 | 0.016994 | 0.0 | 2.94 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.09 Other | | 0.04781 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22816 ave 22816 max 22816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22816 Ave neighs/atom = 196.69 Neighbor list builds = 55 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170759 -410.29352 -410.29352 249.34071 92.042189 -216.51675 872.4967 -410.29352 0 170800 -410.29741 -410.29741 13.128844 40.351124 -34.6976 33.733007 -410.29741 0 170900 -410.29756 -410.29756 -4.919684 -4.6747132 -8.095887 -1.9884517 -410.29756 0 171000 -410.29756 -410.29756 0.43778983 -0.27407713 2.2525223 -0.66507562 -410.29756 0 171100 -410.29756 -410.29756 -0.095064231 -0.052693069 -0.14636029 -0.086139331 -410.29756 0 171200 -410.29756 -410.29756 0.010330814 0.072682455 -0.067591733 0.025901719 -410.29756 0 171300 -410.29756 -410.29756 0.011436172 -0.0027553079 0.0019110004 0.035152825 -410.29756 0 171400 -410.29756 -410.29756 0.020477537 0.028905636 0.032727464 -0.00020048842 -410.29756 0 171438 -410.29756 -410.29756 0.010194114 0.0064470163 0.0066732705 0.017462056 -410.29756 0 Loop time of 0.851395 on 1 procs for 679 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.293523048 -410.297564541 -410.297564541 Force two-norm initial, final = 0.815903 3.07804e-05 Force max component initial, final = 0.747074 1.49492e-05 Final line search alpha, max atom move = 1 1.49492e-05 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71017 | 0.71017 | 0.71017 | 0.0 | 83.41 Neigh | 0.045123 | 0.045123 | 0.045123 | 0.0 | 5.30 Comm | 0.024661 | 0.024661 | 0.024661 | 0.0 | 2.90 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.09 Other | | 0.07053 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22816 ave 22816 max 22816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22816 Ave neighs/atom = 196.69 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 : 171438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171438 -410.20541 -410.20541 281.71462 3.2467837 -189.87836 1031.7754 -410.20541 0 171500 -410.21076 -410.21076 -25.37261 -46.451548 4.4714856 -34.137766 -410.21076 0 171600 -410.21093 -410.21093 3.8545048 9.1621185 3.971481 -1.5700851 -410.21093 0 171700 -410.21093 -410.21093 0.56858286 1.7969231 0.25222852 -0.34340302 -410.21093 0 171800 -410.21093 -410.21093 -0.82094392 -3.4822921 1.2609317 -0.24147135 -410.21093 0 171900 -410.21093 -410.21093 -0.16643157 -0.34906278 0.083878232 -0.23411018 -410.21093 0 172000 -410.21093 -410.21093 -0.031901191 -0.036058382 -0.056018109 -0.0036270806 -410.21093 0 172100 -410.21093 -410.21093 -0.030199628 -0.033438567 -0.032773082 -0.024387233 -410.21093 0 172200 -410.21093 -410.21093 -0.0010265118 -0.0022872453 -0.00025449796 -0.00053779213 -410.21093 0 172300 -410.21093 -410.21093 -0.00016765584 -0.00047910685 0.00012832956 -0.00015219025 -410.21093 0 172400 -410.21093 -410.21093 -1.9391086e-05 -2.7495876e-05 -1.0654747e-05 -2.0022637e-05 -410.21093 0 172500 -410.21093 -410.21093 -8.1981747e-08 -1.0600258e-06 7.7155105e-07 4.2529476e-08 -410.21093 0 172581 -410.21093 -410.21093 2.2370971e-08 4.5798726e-08 1.0220367e-08 1.109382e-08 -410.21093 0 Loop time of 1.4433 on 1 procs for 1143 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.205414157 -410.210932229 -410.210932229 Force two-norm initial, final = 0.948092 4.16572e-11 Force max component initial, final = 0.883633 3.92367e-11 Final line search alpha, max atom move = 1 3.92367e-11 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2229 | 1.2229 | 1.2229 | 0.0 | 84.73 Neigh | 0.053054 | 0.053054 | 0.053054 | 0.0 | 3.68 Comm | 0.041404 | 0.041404 | 0.041404 | 0.0 | 2.87 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.02 Modify | 0.0013096 | 0.0013096 | 0.0013096 | 0.0 | 0.09 Other | | 0.1244 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22784 ave 22784 max 22784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22784 Ave neighs/atom = 196.414 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 : 172581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172581 -410.114 -410.114 237.11393 -197.64909 -176.14291 1085.1338 -410.114 0 172600 -410.11957 -410.11957 -210.93181 -334.87983 -206.04168 -91.87391 -410.11957 0 172700 -410.11997 -410.11997 3.2819022 30.678832 -7.5657499 -13.267375 -410.11997 0 172800 -410.11998 -410.11998 -0.72430564 0.2531246 -0.8166268 -1.6094147 -410.11998 0 172900 -410.11998 -410.11998 -0.34767185 -0.36258469 -0.27902395 -0.40140691 -410.11998 0 173000 -410.11998 -410.11998 -0.24418023 -0.62115667 0.03003812 -0.14142214 -410.11998 0 173100 -410.11998 -410.11998 -0.11385379 0.20868671 -0.072624134 -0.47762394 -410.11998 0 173200 -410.11998 -410.11998 -0.02823792 -0.024076988 0.0072446254 -0.067881397 -410.11998 0 173300 -410.11998 -410.11998 0.29321271 0.36824525 0.34517163 0.16622125 -410.11998 0 173400 -410.11998 -410.11998 0.00013453961 0.00041829091 -0.00032488305 0.00031021097 -410.11998 0 173411 -410.11998 -410.11998 2.4358654e-05 -2.2673175e-05 2.5630283e-05 7.0118854e-05 -410.11998 0 Loop time of 1.03152 on 1 procs for 830 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.113996839 -410.119979152 -410.119979152 Force two-norm initial, final = 1.00858 8.28905e-08 Force max component initial, final = 0.929578 6.00532e-08 Final line search alpha, max atom move = 1 6.00532e-08 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87712 | 0.87712 | 0.87712 | 0.0 | 85.03 Neigh | 0.03502 | 0.03502 | 0.03502 | 0.0 | 3.40 Comm | 0.029547 | 0.029547 | 0.029547 | 0.0 | 2.86 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 0.09 Other | | 0.08869 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22764 ave 22764 max 22764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22764 Ave neighs/atom = 196.241 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 : 173411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173411 -410.02244 -410.02244 194.29873 -339.66078 -164.61719 1087.1741 -410.02244 0 173500 -410.02814 -410.02814 53.040215 46.232516 60.539112 52.349017 -410.02814 0 173600 -410.02826 -410.02826 13.716112 15.3514 21.534813 4.2621233 -410.02826 0 173700 -410.02827 -410.02827 -3.3370681 -1.6848122 -1.1507248 -7.1756672 -410.02827 0 173800 -410.02827 -410.02827 -0.58575119 -0.42217156 -0.38060285 -0.95447916 -410.02827 0 173900 -410.02827 -410.02827 0.29924268 0.19607465 0.46924338 0.23241 -410.02827 0 174000 -410.02827 -410.02827 0.0030477011 -0.0048736174 0.012296979 0.0017197419 -410.02827 0 174100 -410.02827 -410.02827 1.6039741e-05 -1.9271388e-05 3.2471939e-06 6.4143416e-05 -410.02827 0 174120 -410.02827 -410.02827 1.5441969e-06 -1.9348514e-05 1.1606286e-05 1.2374819e-05 -410.02827 0 Loop time of 1.02501 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.022439934 -410.028269434 -410.028269434 Force two-norm initial, final = 1.0362 5.7072e-08 Force max component initial, final = 0.931549 1.65866e-08 Final line search alpha, max atom move = 1 1.65866e-08 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75358 | 0.75358 | 0.75358 | 0.0 | 73.52 Neigh | 0.15877 | 0.15877 | 0.15877 | 0.0 | 15.49 Comm | 0.034763 | 0.034763 | 0.034763 | 0.0 | 3.39 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.08 Other | | 0.07694 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22772 ave 22772 max 22772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22772 Ave neighs/atom = 196.31 Neighbor list builds = 293 Dangerous builds = 229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174120 -409.93353 -409.93353 140.75174 -442.46369 -167.96147 1032.6804 -409.93353 0 174200 -409.93875 -409.93875 4.394066 6.803956 0.21790559 6.1603366 -409.93875 0 174300 -409.93878 -409.93878 -0.43037714 -0.011069763 0.38072034 -1.660782 -409.93878 0 174400 -409.93878 -409.93878 0.1478817 0.5673477 0.93203223 -1.0557348 -409.93878 0 174500 -409.93878 -409.93878 -0.3205755 -0.280127 -0.33271809 -0.3488814 -409.93878 0 174600 -409.93878 -409.93878 0.00011022619 0.00011408746 -0.00095677027 0.0011733614 -409.93878 0 174700 -409.93878 -409.93878 3.4128958e-06 6.2281246e-06 -4.1102359e-06 8.1207988e-06 -409.93878 0 174800 -409.93878 -409.93878 4.0317999e-09 3.2575075e-08 -7.1784817e-08 5.1305143e-08 -409.93878 0 174867 -409.93878 -409.93878 -4.3659469e-09 -1.1557148e-08 1.3119019e-09 -2.8525943e-09 -409.93878 0 Loop time of 0.946674 on 1 procs for 747 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.933526422 -409.938778581 -409.938778581 Force two-norm initial, final = 1.0196 1.3924e-11 Force max component initial, final = 0.885032 9.90949e-12 Final line search alpha, max atom move = 1 9.90949e-12 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80954 | 0.80954 | 0.80954 | 0.0 | 85.51 Neigh | 0.02717 | 0.02717 | 0.02717 | 0.0 | 2.87 Comm | 0.027009 | 0.027009 | 0.027009 | 0.0 | 2.85 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.09 Other | | 0.08191 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22772 ave 22772 max 22772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22772 Ave neighs/atom = 196.31 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 : 174867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174867 -409.85118 -409.85118 117.12959 -443.45453 -154.0525 948.8958 -409.85118 0 174900 -409.85534 -409.85534 1.3562991 -2.4411993 15.279068 -8.7689715 -409.85534 0 175000 -409.85558 -409.85558 12.842247 12.546692 18.938221 7.0418271 -409.85558 0 175100 -409.85558 -409.85558 2.6142802 2.3833641 1.3396071 4.1198695 -409.85558 0 175200 -409.85558 -409.85558 -0.09924704 -0.0020703868 -0.30587382 0.010203088 -409.85558 0 175300 -409.85558 -409.85558 -0.035415446 0.042152381 -0.18352636 0.03512764 -409.85558 0 175324 -409.85558 -409.85558 -0.0028527494 -0.0054288661 -0.0090680286 0.0059386465 -409.85558 0 Loop time of 0.625483 on 1 procs for 457 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.851182727 -409.855582597 -409.855582597 Force two-norm initial, final = 0.949589 1.22854e-05 Force max component initial, final = 0.813361 7.77371e-06 Final line search alpha, max atom move = 1 7.77371e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51349 | 0.51349 | 0.51349 | 0.0 | 82.09 Neigh | 0.039967 | 0.039967 | 0.039967 | 0.0 | 6.39 Comm | 0.018621 | 0.018621 | 0.018621 | 0.0 | 2.98 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.03 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.08 Other | | 0.0527 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22976 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 198.069 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 : 175324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175324 -409.77784 -409.77784 92.97483 -411.86334 -140.42789 831.21572 -409.77784 0 175400 -409.78124 -409.78124 -7.9650349 -47.041185 36.136624 -12.990544 -409.78124 0 175500 -409.78127 -409.78127 -0.2205859 0.61484542 0.48043716 -1.7570403 -409.78127 0 175600 -409.78127 -409.78127 -0.052729278 -0.027942311 -0.094100684 -0.036144839 -409.78127 0 175700 -409.78127 -409.78127 0.027364828 0.0057232214 0.049787503 0.026583758 -409.78127 0 175800 -409.78127 -409.78127 -2.267298e-05 -0.000186144 0.00062469788 -0.00050657283 -409.78127 0 175808 -409.78127 -409.78127 -0.00022824871 -2.6196412e-05 -0.00016327757 -0.00049527216 -409.78127 0 Loop time of 0.630937 on 1 procs for 484 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.777839689 -409.781266204 -409.781266204 Force two-norm initial, final = 0.841845 7.94435e-07 Force max component initial, final = 0.712594 4.24497e-07 Final line search alpha, max atom move = 1 4.24497e-07 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52731 | 0.52731 | 0.52731 | 0.0 | 83.58 Neigh | 0.03119 | 0.03119 | 0.03119 | 0.0 | 4.94 Comm | 0.018347 | 0.018347 | 0.018347 | 0.0 | 2.91 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.08 Other | | 0.05345 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22972 ave 22972 max 22972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22972 Ave neighs/atom = 198.034 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 : 175808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175808 -409.71511 -409.71511 80.373519 -352.97273 -120.32672 714.42001 -409.71511 0 175900 -409.7176 -409.7176 5.2536186 0.13373306 -5.6983561 21.325479 -409.7176 0 176000 -409.71762 -409.71762 -0.51747921 -0.81476399 -0.29465063 -0.44302302 -409.71762 0 176100 -409.71762 -409.71762 -0.09202452 -0.041725827 -0.14860587 -0.085741865 -409.71762 0 176200 -409.71762 -409.71762 -0.00076327246 -0.017740867 0.0062260126 0.0092250368 -409.71762 0 176300 -409.71762 -409.71762 -6.213495e-08 4.6497984e-08 1.2470019e-07 -3.5760302e-07 -409.71762 0 176400 -409.71762 -409.71762 3.4867981e-09 -1.3877201e-08 9.2442791e-09 1.5093317e-08 -409.71762 0 176500 -409.71762 -409.71762 -1.3022316e-09 -1.1666619e-09 -1.3683887e-09 -1.3716443e-09 -409.71762 0 176501 -409.71762 -409.71762 8.6544769e-10 1.0750955e-09 1.3782286e-10 1.3834247e-09 -409.71762 0 Loop time of 0.871975 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 = -409.715114352 -409.717615332 -409.717615332 Force two-norm initial, final = 0.72307 2.02501e-12 Force max component initial, final = 0.612546 1.18593e-12 Final line search alpha, max atom move = 1 1.18593e-12 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74666 | 0.74666 | 0.74666 | 0.0 | 85.63 Neigh | 0.02384 | 0.02384 | 0.02384 | 0.0 | 2.73 Comm | 0.024934 | 0.024934 | 0.024934 | 0.0 | 2.86 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.09 Other | | 0.07558 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22976 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 198.069 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 : 176501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176501 -409.66396 -409.66396 69.529636 -281.61853 -99.502802 589.71024 -409.66396 0 176600 -409.66563 -409.66563 -1.2749622 -2.9498599 -1.5683289 0.69330223 -409.66563 0 176700 -409.66563 -409.66563 1.0719808 0.38314275 0.77456688 2.0582326 -409.66563 0 176800 -409.66563 -409.66563 0.18625948 0.30872408 0.30370971 -0.053655354 -409.66563 0 176900 -409.66563 -409.66563 0.038240183 0.049083071 -0.022785169 0.088422648 -409.66563 0 177000 -409.66563 -409.66563 -0.075698745 -0.065360747 -0.10621442 -0.055521069 -409.66563 0 177057 -409.66563 -409.66563 0.011253823 0.0059279315 0.0046203445 0.023213192 -409.66563 0 Loop time of 0.683982 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 = -409.663958202 -409.665632614 -409.665632614 Force two-norm initial, final = 0.593012 2.9343e-05 Force max component initial, final = 0.505677 1.99025e-05 Final line search alpha, max atom move = 1 1.99025e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58941 | 0.58941 | 0.58941 | 0.0 | 86.17 Neigh | 0.016103 | 0.016103 | 0.016103 | 0.0 | 2.35 Comm | 0.019036 | 0.019036 | 0.019036 | 0.0 | 2.78 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.09 Other | | 0.05871 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23008 ave 23008 max 23008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23008 Ave neighs/atom = 198.345 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 : 177057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177057 -409.62497 -409.62497 54.577942 -206.77765 -81.501708 452.01318 -409.62497 0 177100 -409.62592 -409.62592 -4.4322698 -2.1645665 0.35072539 -11.482968 -409.62592 0 177200 -409.62595 -409.62595 0.17714069 1.2560686 1.8515696 -2.5762161 -409.62595 0 177300 -409.62595 -409.62595 0.17825151 0.205663 0.17976016 0.14933137 -409.62595 0 177382 -409.62595 -409.62595 0.055442781 0.056454906 0.080958125 0.028915312 -409.62595 0 Loop time of 0.408124 on 1 procs for 325 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.624970338 -409.62594694 -409.62594694 Force two-norm initial, final = 0.451948 9.86798e-05 Force max component initial, final = 0.38764 6.94336e-05 Final line search alpha, max atom move = 1 6.94336e-05 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34159 | 0.34159 | 0.34159 | 0.0 | 83.70 Neigh | 0.020177 | 0.020177 | 0.020177 | 0.0 | 4.94 Comm | 0.011883 | 0.011883 | 0.011883 | 0.0 | 2.91 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.09 Other | | 0.03405 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23008 ave 23008 max 23008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23008 Ave neighs/atom = 198.345 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 : 177382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177382 -409.5985 -409.5985 37.269217 -129.51425 -65.40765 306.72955 -409.5985 0 177400 -409.59891 -409.59891 -12.836153 -12.768801 -2.6296065 -23.110052 -409.59891 0 177500 -409.59895 -409.59895 0.043875368 -0.72562232 1.2307903 -0.37354186 -409.59895 0 177600 -409.59895 -409.59895 -0.20300852 -0.16693552 -0.024655811 -0.41743423 -409.59895 0 177700 -409.59895 -409.59895 -0.08030323 -0.23300527 0.10869671 -0.11660113 -409.59895 0 177800 -409.59895 -409.59895 -0.0004417438 0.0019402271 -0.0041549256 0.00088946705 -409.59895 0 177900 -409.59895 -409.59895 -0.00050005329 -0.00081813612 -0.00062679827 -5.5225477e-05 -409.59895 0 178000 -409.59895 -409.59895 -7.8158355e-06 -1.2468199e-05 -4.6135901e-06 -6.3657171e-06 -409.59895 0 178100 -409.59895 -409.59895 3.180823e-07 -7.8918891e-08 6.9392564e-07 3.3924015e-07 -409.59895 0 178200 -409.59895 -409.59895 -1.1648881e-08 -1.1971917e-08 -2.4288735e-08 1.3140102e-09 -409.59895 0 178300 -409.59895 -409.59895 2.7437859e-09 6.1308616e-10 3.6078535e-09 4.0104181e-09 -409.59895 0 178394 -409.59895 -409.59895 -1.7236309e-09 -7.0233512e-10 -3.8977561e-09 -5.7080145e-10 -409.59895 0 Loop time of 1.22852 on 1 procs for 1012 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.598495771 -409.598947978 -409.598947978 Force two-norm initial, final = 0.304699 3.63218e-12 Force max component initial, final = 0.263067 3.34312e-12 Final line search alpha, max atom move = 1 3.34312e-12 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0672 | 1.0672 | 1.0672 | 0.0 | 86.86 Neigh | 0.01807 | 0.01807 | 0.01807 | 0.0 | 1.47 Comm | 0.034463 | 0.034463 | 0.034463 | 0.0 | 2.81 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.02 Modify | 0.0011497 | 0.0011497 | 0.0011497 | 0.0 | 0.09 Other | | 0.1075 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23036 ave 23036 max 23036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23036 Ave neighs/atom = 198.586 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 : 178394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178394 -409.58474 -409.58474 18.824148 -50.872401 -50.756463 158.10131 -409.58474 0 178400 -409.58484 -409.58484 -0.83653564 6.3203879 -9.103213 0.27321812 -409.58484 0 178500 -409.58487 -409.58487 -2.4156991 -2.7510967 -1.3695429 -3.1264578 -409.58487 0 178600 -409.58487 -409.58487 0.053722891 0.074478998 0.051753402 0.034936274 -409.58487 0 178700 -409.58487 -409.58487 0.057633298 0.075795727 0.038612261 0.058491906 -409.58487 0 178800 -409.58487 -409.58487 -0.0019323363 -3.0004815e-05 -0.0044227633 -0.0013442408 -409.58487 0 178839 -409.58487 -409.58487 -7.9905538e-05 -5.2691063e-05 -5.7842539e-05 -0.00012918301 -409.58487 0 Loop time of 0.511924 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 = -409.584741583 -409.584867521 -409.584867521 Force two-norm initial, final = 0.15639 1.56517e-07 Force max component initial, final = 0.135603 1.10796e-07 Final line search alpha, max atom move = 1 1.10796e-07 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4443 | 0.4443 | 0.4443 | 0.0 | 86.79 Neigh | 0.0094264 | 0.0094264 | 0.0094264 | 0.0 | 1.84 Comm | 0.014171 | 0.014171 | 0.014171 | 0.0 | 2.77 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.09 Other | | 0.04345 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23016 ave 23016 max 23016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23016 Ave neighs/atom = 198.414 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178839 -409.58382 -409.58382 0.52234451 28.616765 -36.713713 9.6639812 -409.58382 0 178900 -409.58383 -409.58383 1.1427291 3.7901622 -0.15391114 -0.20806378 -409.58383 0 179000 -409.58383 -409.58383 -0.031417357 -0.027054793 -0.027922694 -0.039274585 -409.58383 0 179100 -409.58383 -409.58383 -0.0018389602 -0.0012365391 -0.0033456124 -0.00093472896 -409.58383 0 179200 -409.58383 -409.58383 -2.0159175e-05 0.0010633188 0.00099815424 -0.0021219506 -409.58383 0 179300 -409.58383 -409.58383 2.0484552e-09 1.2713346e-08 -2.9335427e-08 2.2767446e-08 -409.58383 0 179395 -409.58383 -409.58383 4.0179297e-10 3.0954735e-09 -2.0854185e-09 1.9532394e-10 -409.58383 0 Loop time of 0.706213 on 1 procs for 556 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.583822142 -409.58383014 -409.58383014 Force two-norm initial, final = 0.0424619 5.83727e-12 Force max component initial, final = 0.0314901 2.65498e-12 Final line search alpha, max atom move = 1 2.65498e-12 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62282 | 0.62282 | 0.62282 | 0.0 | 88.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01906 | 0.01906 | 0.01906 | 0.0 | 2.70 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.09 Other | | 0.06356 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179395 -409.59578 -409.59578 -16.68433 108.35298 -22.818507 -135.58746 -409.59578 0 179400 -409.59585 -409.59585 -44.286913 10.444788 -96.124212 -47.181315 -409.59585 0 179500 -409.59588 -409.59588 -1.5386769 -3.8726851 -2.25126 1.5079143 -409.59588 0 179600 -409.59588 -409.59588 -0.76491704 -1.2270034 -1.0208643 -0.046883446 -409.59588 0 179700 -409.59588 -409.59588 -0.25790557 -0.52277342 -0.54877935 0.29783607 -409.59588 0 179800 -409.59588 -409.59588 0.016232871 0.18848896 -0.28214802 0.14235768 -409.59588 0 179900 -409.59588 -409.59588 0.0019634192 -0.00097614426 0.0027256722 0.0041407298 -409.59588 0 180000 -409.59588 -409.59588 8.8855676e-05 -0.00018636662 0.00028564596 0.00016728769 -409.59588 0 180009 -409.59588 -409.59588 -0.00055543856 -0.0007230846 -0.00063134404 -0.00031188703 -409.59588 0 Loop time of 0.753961 on 1 procs for 614 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.595779718 -409.595878046 -409.595878046 Force two-norm initial, final = 0.155606 8.90832e-07 Force max component initial, final = 0.116296 6.20145e-07 Final line search alpha, max atom move = 1 6.20145e-07 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64431 | 0.64431 | 0.64431 | 0.0 | 85.46 Neigh | 0.023333 | 0.023333 | 0.023333 | 0.0 | 3.09 Comm | 0.021368 | 0.021368 | 0.021368 | 0.0 | 2.83 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.08 Other | | 0.06418 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22996 ave 22996 max 22996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22996 Ave neighs/atom = 198.241 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 : 180009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180009 -409.62058 -409.62058 -31.809469 187.8944 -8.5429638 -274.77985 -409.62058 0 180100 -409.62097 -409.62097 -1.1991311 -12.966096 6.61299 2.7557125 -409.62097 0 180200 -409.62097 -409.62097 -0.036729032 -0.36169895 -0.11885193 0.37036378 -409.62097 0 180300 -409.62097 -409.62097 -0.13151526 -0.040418307 -0.1171862 -0.23694127 -409.62097 0 180400 -409.62097 -409.62097 -0.0044778499 -0.024507502 -0.023278036 0.034351988 -409.62097 0 180500 -409.62097 -409.62097 -0.00074239168 0.00076827138 -0.0025060241 -0.00048942232 -409.62097 0 180600 -409.62097 -409.62097 -4.2504777e-07 -3.9823252e-06 6.4822982e-06 -3.7751164e-06 -409.62097 0 180700 -409.62097 -409.62097 -1.0524783e-07 -3.6999116e-07 -4.2293754e-07 4.7718522e-07 -409.62097 0 180800 -409.62097 -409.62097 -1.6240414e-08 -1.4606008e-08 -1.6665103e-08 -1.7450131e-08 -409.62097 0 180900 -409.62097 -409.62097 -3.1886789e-10 -3.4640645e-09 2.3809209e-09 1.2653997e-10 -409.62097 0 181000 -409.62097 -409.62097 -9.6992816e-10 1.3034582e-09 -2.6990232e-09 -1.5142195e-09 -409.62097 0 181100 -409.62097 -409.62097 -6.8186941e-10 -1.0228755e-09 -3.8268065e-10 -6.400521e-10 -409.62097 0 181157 -409.62097 -409.62097 2.659295e-09 4.5243776e-09 4.8752706e-09 -1.4217633e-09 -409.62097 0 Loop time of 1.38681 on 1 procs for 1148 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.62058486 -409.620973199 -409.620973199 Force two-norm initial, final = 0.296906 6.01451e-12 Force max component initial, final = 0.235679 4.18154e-12 Final line search alpha, max atom move = 1 4.18154e-12 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2056 | 1.2056 | 1.2056 | 0.0 | 86.94 Neigh | 0.020345 | 0.020345 | 0.020345 | 0.0 | 1.47 Comm | 0.03845 | 0.03845 | 0.03845 | 0.0 | 2.77 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.02 Modify | 0.0012388 | 0.0012388 | 0.0012388 | 0.0 | 0.09 Other | | 0.1209 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22996 ave 22996 max 22996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22996 Ave neighs/atom = 198.241 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181157 -409.65812 -409.65812 -43.796511 266.86153 6.6684543 -404.91952 -409.65812 0 181200 -409.65894 -409.65894 -12.775733 -11.853228 -5.9830047 -20.490966 -409.65894 0 181300 -409.65897 -409.65897 -3.7606669 -0.48823237 0.056110381 -10.849879 -409.65897 0 181400 -409.65898 -409.65898 0.24768004 0.018630958 -0.025759115 0.75016829 -409.65898 0 181500 -409.65898 -409.65898 -0.71331176 -0.11178564 -0.043034236 -1.9851154 -409.65898 0 181600 -409.65898 -409.65898 0.04048906 0.029938162 0.059865859 0.03166316 -409.65898 0 181700 -409.65898 -409.65898 0.0010219418 0.00032983057 0.0018570726 0.00087892221 -409.65898 0 181800 -409.65898 -409.65898 -0.000138795 -0.0001455673 6.0983219e-05 -0.00033180093 -409.65898 0 181871 -409.65898 -409.65898 1.5536153e-06 -1.2584515e-05 -2.7786611e-05 4.5031972e-05 -409.65898 0 Loop time of 0.992172 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.65811668 -409.658976951 -409.658976951 Force two-norm initial, final = 0.432972 5.27877e-08 Force max component initial, final = 0.347283 3.86261e-08 Final line search alpha, max atom move = 1 3.86261e-08 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77885 | 0.77885 | 0.77885 | 0.0 | 78.50 Neigh | 0.099394 | 0.099394 | 0.099394 | 0.0 | 10.02 Comm | 0.031523 | 0.031523 | 0.031523 | 0.0 | 3.18 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.08 Other | | 0.08139 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22996 ave 22996 max 22996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22996 Ave neighs/atom = 198.241 Neighbor list builds = 170 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 : 181871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181871 -409.70812 -409.70812 -51.432686 344.89773 23.431251 -522.62704 -409.70812 0 181900 -409.70948 -409.70948 -12.505343 -36.784613 -56.693985 55.96257 -409.70948 0 182000 -409.70959 -409.70959 5.0408284 -6.4039479 0.35732792 21.169105 -409.70959 0 182100 -409.7096 -409.7096 2.4114822 0.85813029 0.68977287 5.6865433 -409.7096 0 182200 -409.7096 -409.7096 0.37218919 0.89152841 0.98852974 -0.76349057 -409.7096 0 182300 -409.7096 -409.7096 -0.1059301 -0.1783957 -0.14260124 0.0032066323 -409.7096 0 182400 -409.70961 -409.70961 -0.2781883 -0.36766335 -0.43550712 -0.031394435 -409.70961 0 182500 -409.70961 -409.70961 0.0094465774 0.020917576 0.01107928 -0.0036571238 -409.70961 0 182572 -409.70961 -409.70961 0.0056787813 0.0011118378 0.0053661389 0.010558367 -409.70961 0 Loop time of 1.01089 on 1 procs for 701 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.70812045 -409.709605014 -409.709605014 Force two-norm initial, final = 0.559806 1.02158e-05 Force max component initial, final = 0.448204 9.05613e-06 Final line search alpha, max atom move = 1 9.05613e-06 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74594 | 0.74594 | 0.74594 | 0.0 | 73.79 Neigh | 0.15343 | 0.15343 | 0.15343 | 0.0 | 15.18 Comm | 0.034108 | 0.034108 | 0.034108 | 0.0 | 3.37 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.08 Other | | 0.07649 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22992 ave 22992 max 22992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22992 Ave neighs/atom = 198.207 Neighbor list builds = 272 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182572 -409.77014 -409.77014 -54.815662 419.52716 42.20309 -626.17724 -409.77014 0 182600 -409.77221 -409.77221 -136.16677 -161.32407 -115.43446 -131.74178 -409.77221 0 182700 -409.77235 -409.77235 -1.8177198 5.6514534 1.2416375 -12.34625 -409.77235 0 182800 -409.77235 -409.77235 0.37180408 1.1239004 0.41342039 -0.42190855 -409.77235 0 182900 -409.77235 -409.77235 -0.030378869 -0.061618571 -0.059766093 0.030248057 -409.77235 0 182932 -409.77235 -409.77235 0.17660948 0.30903885 0.17927759 0.041512001 -409.77235 0 Loop time of 0.467445 on 1 procs for 360 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.770139475 -409.772351135 -409.772351135 Force two-norm initial, final = 0.674757 0.000312361 Force max component initial, final = 0.53696 0.000264909 Final line search alpha, max atom move = 1 0.000264909 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37026 | 0.37026 | 0.37026 | 0.0 | 79.21 Neigh | 0.044591 | 0.044591 | 0.044591 | 0.0 | 9.54 Comm | 0.014852 | 0.014852 | 0.014852 | 0.0 | 3.18 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.08 Other | | 0.03728 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22996 ave 22996 max 22996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22996 Ave neighs/atom = 198.241 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182932 -409.843 -409.843 -85.740327 443.53851 58.425897 -759.18539 -409.843 0 183000 -409.84606 -409.84606 -14.27342 -5.0231617 0.062022448 -37.859121 -409.84606 0 183100 -409.84615 -409.84615 -6.7832326 -0.53434632 0.1642959 -19.979648 -409.84615 0 183200 -409.84616 -409.84616 -1.3107988 -0.88777515 -0.85885692 -2.1857644 -409.84616 0 183300 -409.84616 -409.84616 -0.41747015 -0.47241981 -0.35746308 -0.42252755 -409.84616 0 183400 -409.84616 -409.84616 -0.00043209673 0.013913782 0.067068024 -0.082278096 -409.84616 0 183500 -409.84616 -409.84616 0.12317413 0.1307675 0.069343772 0.16941111 -409.84616 0 183600 -409.84616 -409.84616 -0.0088642485 -0.0048605718 0.010026141 -0.031758314 -409.84616 0 183700 -409.84616 -409.84616 2.7875663e-05 -0.0001957616 0.00015922512 0.00012016347 -409.84616 0 183702 -409.84616 -409.84616 0.00036047597 0.00069752889 0.00015690914 0.00022698987 -409.84616 0 Loop time of 1.12489 on 1 procs for 770 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.843002316 -409.846164546 -409.846164546 Force two-norm initial, final = 0.787723 6.88004e-07 Force max component initial, final = 0.65095 5.97824e-07 Final line search alpha, max atom move = 1 5.97824e-07 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80632 | 0.80632 | 0.80632 | 0.0 | 71.68 Neigh | 0.19565 | 0.19565 | 0.19565 | 0.0 | 17.39 Comm | 0.039162 | 0.039162 | 0.039162 | 0.0 | 3.48 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.08 Other | | 0.08271 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 Neighbor list builds = 368 Dangerous builds = 347 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183702 -409.92506 -409.92506 -122.86052 440.60661 77.120782 -886.30896 -409.92506 0 183800 -409.92917 -409.92917 -0.98686673 0.091428942 -5.4459444 2.3939153 -409.92917 0 183900 -409.92918 -409.92918 -0.31822617 -0.12373112 0.11671277 -0.94766017 -409.92918 0 184000 -409.92918 -409.92918 -0.31641824 -0.74930087 0.0017272465 -0.20168108 -409.92918 0 184100 -409.92918 -409.92918 -0.00018900144 -0.00077925332 -0.0004436348 0.00065588379 -409.92918 0 184200 -409.92918 -409.92918 -2.7243748e-05 -2.1298573e-05 -2.6531509e-05 -3.3901161e-05 -409.92918 0 184300 -409.92918 -409.92918 4.1717905e-08 -3.048876e-07 5.6528722e-07 -1.3524591e-07 -409.92918 0 184400 -409.92918 -409.92918 4.4122926e-11 1.4331647e-08 -7.5847202e-09 -6.6145576e-09 -409.92918 0 184500 -409.92918 -409.92918 -2.1737916e-10 7.2754024e-10 1.6485172e-09 -3.0281949e-09 -409.92918 0 184503 -409.92918 -409.92918 -6.2356049e-09 -9.7089409e-09 -5.8082371e-09 -3.1896368e-09 -409.92918 0 Loop time of 1.00407 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 = -409.925064469 -409.92917699 -409.92917699 Force two-norm initial, final = 0.887321 1.01458e-11 Force max component initial, final = 0.759847 8.31958e-12 Final line search alpha, max atom move = 1 8.31958e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85968 | 0.85968 | 0.85968 | 0.0 | 85.62 Neigh | 0.025816 | 0.025816 | 0.025816 | 0.0 | 2.57 Comm | 0.02881 | 0.02881 | 0.02881 | 0.0 | 2.87 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.09 Other | | 0.08868 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22781 ave 22781 max 22781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22781 Ave neighs/atom = 196.388 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 : 184503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184503 -410.01356 -410.01356 -194.68508 355.60866 93.37825 -1033.0421 -410.01356 0 184600 -410.01877 -410.01877 3.3826436 -1.7943157 4.4912376 7.4510088 -410.01877 0 184700 -410.01882 -410.01882 -0.40997166 -1.848658 2.2827679 -1.6640249 -410.01882 0 184800 -410.01882 -410.01882 -0.21987619 0.24671667 -0.94023908 0.033893845 -410.01882 0 184900 -410.01882 -410.01882 -0.17141354 -0.5737459 -0.60093986 0.66044514 -410.01882 0 185000 -410.01882 -410.01882 -0.062308408 -0.032014804 -0.048134964 -0.10677546 -410.01882 0 185100 -410.01882 -410.01882 -1.6629845e-05 1.5595829e-05 -1.3225367e-05 -5.2259998e-05 -410.01882 0 185200 -410.01882 -410.01882 4.1763159e-07 3.67939e-06 3.3734095e-06 -5.7999047e-06 -410.01882 0 185300 -410.01882 -410.01882 5.8216262e-08 4.4187153e-08 4.2994794e-08 8.746684e-08 -410.01882 0 185365 -410.01882 -410.01882 -5.3036635e-08 -5.914702e-08 -4.7898839e-08 -5.2064047e-08 -410.01882 0 Loop time of 1.07538 on 1 procs for 862 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.01356296 -410.01882196 -410.01882196 Force two-norm initial, final = 0.979615 7.91911e-11 Force max component initial, final = 0.885504 5.06739e-11 Final line search alpha, max atom move = 1 5.06739e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90942 | 0.90942 | 0.90942 | 0.0 | 84.57 Neigh | 0.040251 | 0.040251 | 0.040251 | 0.0 | 3.74 Comm | 0.031381 | 0.031381 | 0.031381 | 0.0 | 2.92 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.09 Other | | 0.0932 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 Neighbor list builds = 68 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185365 -410.10628 -410.10628 -311.07792 158.09294 96.093065 -1187.4198 -410.10628 0 185400 -410.11249 -410.11249 -52.282082 -51.068706 3.0528587 -108.8304 -410.11249 0 185500 -410.11275 -410.11275 -7.6413411 1.1879161 0.66194062 -24.77388 -410.11275 0 185600 -410.11277 -410.11277 -4.1391032 -1.1864803 -1.1783752 -10.052454 -410.11277 0 185700 -410.11278 -410.11278 -1.0850537 -0.56612531 -0.65960085 -2.029435 -410.11278 0 185800 -410.11278 -410.11278 0.32327902 0.72460781 0.003163362 0.2420659 -410.11278 0 185900 -410.11278 -410.11278 0.26072965 0.31476286 0.16593725 0.30148885 -410.11278 0 186000 -410.11278 -410.11278 0.59951956 0.18936256 0.29615665 1.3130395 -410.11278 0 186100 -410.11278 -410.11278 0.16427231 -0.37058625 0.50445267 0.35895052 -410.11278 0 186200 -410.11278 -410.11278 0.093430912 0.053221344 0.24739844 -0.020327046 -410.11278 0 186300 -410.11278 -410.11278 0.088709142 0.24006996 0.067125555 -0.041068088 -410.11278 0 186400 -410.11278 -410.11278 0.025206928 -0.0013917376 0.039516009 0.037496513 -410.11278 0 186500 -410.11278 -410.11278 0.00085687994 0.025612272 -0.018031644 -0.005009989 -410.11278 0 186591 -410.11278 -410.11278 3.5115469e-07 7.5698102e-05 5.0976099e-05 -0.00012562074 -410.11278 0 Loop time of 1.68459 on 1 procs for 1226 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.10627882 -410.1127774 -410.1127774 Force two-norm initial, final = 1.07215 1.38126e-07 Force max component initial, final = 1.0176 1.07678e-07 Final line search alpha, max atom move = 1 1.07678e-07 Iterations, force evaluations = 1226 2452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.319 | 1.319 | 1.319 | 0.0 | 78.30 Neigh | 0.17348 | 0.17348 | 0.17348 | 0.0 | 10.30 Comm | 0.05421 | 0.05421 | 0.05421 | 0.0 | 3.22 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.02 Modify | 0.001339 | 0.001339 | 0.001339 | 0.0 | 0.08 Other | | 0.1363 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22800 ave 22800 max 22800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22800 Ave neighs/atom = 196.552 Neighbor list builds = 309 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186591 -410.20216 -410.20216 -383.07413 -26.557434 123.17391 -1245.8389 -410.20216 0 186600 -410.20733 -410.20733 -331.2369 -665.45897 106.91646 -435.1682 -410.20733 0 186700 -410.20919 -410.20919 -5.1387828 -17.463393 1.3514876 0.69555694 -410.20919 0 186800 -410.20921 -410.20921 -4.4737496 -3.0467339 -3.9134903 -6.4610245 -410.20921 0 186900 -410.20921 -410.20921 0.29705229 0.49033562 0.45829695 -0.057475689 -410.20921 0 187000 -410.20921 -410.20921 -0.10885479 -0.44165448 3.4049018e-06 0.1150867 -410.20921 0 187100 -410.20921 -410.20921 -0.014422511 -0.0098007817 -0.016345392 -0.017121359 -410.20921 0 187200 -410.20921 -410.20921 -0.00012114648 -6.489859e-06 0.00078226245 -0.001139212 -410.20921 0 187204 -410.20921 -410.20921 -0.00065606468 -0.00029082423 0.00044185232 -0.0021192221 -410.20921 0 Loop time of 0.811893 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 = -410.202160778 -410.209214118 -410.209214118 Force two-norm initial, final = 1.11572 1.89703e-06 Force max component initial, final = 1.06732 1.81588e-06 Final line search alpha, max atom move = 1 1.81588e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66003 | 0.66003 | 0.66003 | 0.0 | 81.30 Neigh | 0.056474 | 0.056474 | 0.056474 | 0.0 | 6.96 Comm | 0.025183 | 0.025183 | 0.025183 | 0.0 | 3.10 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.09 Other | | 0.06933 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22792 ave 22792 max 22792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22792 Ave neighs/atom = 196.483 Neighbor list builds = 100 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187204 -410.29809 -410.29809 -414.93516 -206.87927 151.35607 -1189.2823 -410.29809 0 187300 -410.30456 -410.30456 -6.0884343 -11.228041 -8.7937188 1.756457 -410.30456 0 187400 -410.30461 -410.30461 -7.678794 -6.2609144 -6.7525497 -10.022918 -410.30461 0 187500 -410.30461 -410.30461 2.5161616 -2.5057414 6.1863224 3.8679037 -410.30461 0 187600 -410.30461 -410.30461 0.070945276 0.47748248 -0.18607762 -0.078569024 -410.30461 0 187684 -410.30461 -410.30461 -0.0013747194 -9.4674967e-05 -0.0053475758 0.0013180927 -410.30461 0 Loop time of 0.634392 on 1 procs for 480 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.298090377 -410.304614975 -410.304614975 Force two-norm initial, final = 1.0837 8.06964e-06 Force max component initial, final = 1.01849 4.57728e-06 Final line search alpha, max atom move = 1 4.57728e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49946 | 0.49946 | 0.49946 | 0.0 | 78.73 Neigh | 0.063508 | 0.063508 | 0.063508 | 0.0 | 10.01 Comm | 0.020093 | 0.020093 | 0.020093 | 0.0 | 3.17 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.08 Other | | 0.05073 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 Neighbor list builds = 124 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187684 -410.38586 -410.38586 -367.18207 -261.71183 189.01517 -1028.8496 -410.38586 0 187700 -410.39023 -410.39023 179.27735 166.05552 261.14935 110.62719 -410.39023 0 187800 -410.39077 -410.39077 -34.439115 -48.845583 -40.875273 -13.596489 -410.39077 0 187900 -410.39081 -410.39081 -4.0385429 -6.9970749 -7.2713449 2.1527911 -410.39081 0 188000 -410.39081 -410.39081 0.45313302 0.9062428 0.89332903 -0.44017277 -410.39081 0 188100 -410.39082 -410.39082 -0.063906279 0.039421478 -0.22748761 -0.0036527067 -410.39082 0 188200 -410.39082 -410.39082 0.14551603 0.32984279 -0.039793119 0.14649842 -410.39082 0 188300 -410.39082 -410.39082 0.11308492 -0.013372017 0.25391326 0.098713503 -410.39082 0 188400 -410.39082 -410.39082 0.11962102 0.26979549 0.13786223 -0.048794668 -410.39082 0 188500 -410.39082 -410.39082 0.018414286 -0.055467018 0.069305172 0.041404703 -410.39082 0 188512 -410.39082 -410.39082 0.015090554 0.076361546 0.0018583143 -0.032948199 -410.39082 0 Loop time of 1.15255 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 = -410.385855965 -410.39081551 -410.39081551 Force two-norm initial, final = 0.960238 7.70732e-05 Force max component initial, final = 0.880779 6.53557e-05 Final line search alpha, max atom move = 1 6.53557e-05 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87369 | 0.87369 | 0.87369 | 0.0 | 75.81 Neigh | 0.14908 | 0.14908 | 0.14908 | 0.0 | 12.94 Comm | 0.038404 | 0.038404 | 0.038404 | 0.0 | 3.33 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.08 Other | | 0.09025 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22828 ave 22828 max 22828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22828 Ave neighs/atom = 196.793 Neighbor list builds = 284 Dangerous builds = 229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188512 -410.45682 -410.45682 -294.27308 -291.40376 211.33594 -802.75143 -410.45682 0 188600 -410.45987 -410.45987 -2.4374114 3.5220355 -10.795541 -0.03872921 -410.45987 0 188700 -410.4599 -410.4599 -2.1193307 -3.0673142 -0.24457102 -3.046107 -410.4599 0 188800 -410.4599 -410.4599 -0.53246248 -0.65236134 -0.43094696 -0.51407915 -410.4599 0 188900 -410.4599 -410.4599 0.66619223 1.1669077 0.37889402 0.45277495 -410.4599 0 189000 -410.4599 -410.4599 -0.13883691 -0.36589854 0.17840952 -0.22902171 -410.4599 0 189100 -410.4599 -410.4599 -0.18091035 0.075557617 -0.068148187 -0.55014047 -410.4599 0 189200 -410.4599 -410.4599 -0.00095236976 -0.0008218623 0.00015430755 -0.0021895545 -410.4599 0 189300 -410.4599 -410.4599 -5.8360945e-05 -4.0964158e-05 -0.00010961838 -2.4500295e-05 -410.4599 0 189400 -410.4599 -410.4599 -1.8995384e-05 -1.8402231e-07 -3.0064856e-05 -2.6737272e-05 -410.4599 0 189422 -410.4599 -410.4599 -1.6691525e-05 -2.4721974e-05 7.6624322e-07 -2.6118844e-05 -410.4599 0 Loop time of 1.15612 on 1 procs for 910 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.456816495 -410.459899454 -410.459899454 Force two-norm initial, final = 0.781759 1.39449e-07 Force max component initial, final = 0.687032 3.3035e-08 Final line search alpha, max atom move = 1 3.3035e-08 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97502 | 0.97502 | 0.97502 | 0.0 | 84.34 Neigh | 0.045728 | 0.045728 | 0.045728 | 0.0 | 3.96 Comm | 0.033876 | 0.033876 | 0.033876 | 0.0 | 2.93 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.02 Modify | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 0.09 Other | | 0.1003 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22828 ave 22828 max 22828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22828 Ave neighs/atom = 196.793 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 : 189422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189422 -410.50472 -410.50472 -187.63685 -313.03335 273.44548 -523.32268 -410.50472 0 189500 -410.50605 -410.50605 -12.975045 -6.6931996 0.31659725 -32.548533 -410.50605 0 189600 -410.50608 -410.50608 -15.155576 -9.1033842 -1.8829193 -34.480423 -410.50608 0 189700 -410.50609 -410.50609 -2.5199354 -1.6584041 -1.0460887 -4.8553134 -410.50609 0 189800 -410.50609 -410.50609 1.9451815 2.8855086 4.1972324 -1.2471963 -410.50609 0 189900 -410.50609 -410.50609 0.5865823 0.79024642 1.0955093 -0.12600883 -410.50609 0 190000 -410.50609 -410.50609 0.60669337 0.90940997 1.3225382 -0.41186806 -410.50609 0 190100 -410.50609 -410.50609 0.81454383 1.1230909 1.5697706 -0.24923008 -410.50609 0 190200 -410.50609 -410.50609 -0.93138211 -1.2555981 -1.7156551 0.17710687 -410.50609 0 190300 -410.50609 -410.50609 -0.073027915 0.080527852 -0.19503071 -0.10458089 -410.50609 0 190400 -410.50609 -410.50609 0.027736678 0.01266803 0.017883689 0.052658314 -410.50609 0 190500 -410.50609 -410.50609 -0.03183689 -0.044032359 -0.024865812 -0.026612497 -410.50609 0 190502 -410.50609 -410.50609 0.025950271 0.042273839 0.0074693549 0.02810762 -410.50609 0 Loop time of 1.4665 on 1 procs for 1080 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.504718938 -410.50609071 -410.50609071 Force two-norm initial, final = 0.588574 4.61867e-05 Force max component initial, final = 0.447793 3.61737e-05 Final line search alpha, max atom move = 1 3.61737e-05 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1187 | 1.1187 | 1.1187 | 0.0 | 76.28 Neigh | 0.18394 | 0.18394 | 0.18394 | 0.0 | 12.54 Comm | 0.04812 | 0.04812 | 0.04812 | 0.0 | 3.28 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.02 Modify | 0.0011678 | 0.0011678 | 0.0011678 | 0.0 | 0.08 Other | | 0.1144 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22708 ave 22708 max 22708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22708 Ave neighs/atom = 195.759 Neighbor list builds = 318 Dangerous builds = 268 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190502 -410.52658 -410.52658 -74.961669 -327.33658 332.1118 -229.66023 -410.52658 0 190600 -410.52691 -410.52691 2.9758413 1.8545747 1.4235572 5.6493919 -410.52691 0 190700 -410.52691 -410.52691 -0.21761159 0.54879507 0.90369138 -2.1053212 -410.52691 0 190800 -410.52691 -410.52691 1.470002 1.6002651 3.6891063 -0.8793654 -410.52691 0 190900 -410.52691 -410.52691 0.39583659 -0.30587787 -0.25804568 1.7514333 -410.52691 0 191000 -410.52691 -410.52691 0.0015595876 0.018281337 0.02196015 -0.035562725 -410.52691 0 191097 -410.52691 -410.52691 -0.0025687675 -0.0061606194 -0.00077304924 -0.00077263378 -410.52691 0 Loop time of 0.778838 on 1 procs for 595 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.526575722 -410.526914341 -410.526914341 Force two-norm initial, final = 0.449147 6.17904e-06 Force max component initial, final = 0.284143 5.2715e-06 Final line search alpha, max atom move = 1 5.2715e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62148 | 0.62148 | 0.62148 | 0.0 | 79.80 Neigh | 0.068122 | 0.068122 | 0.068122 | 0.0 | 8.75 Comm | 0.024428 | 0.024428 | 0.024428 | 0.0 | 3.14 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.08 Other | | 0.06405 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22656 ave 22656 max 22656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22656 Ave neighs/atom = 195.31 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 : 191097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191097 -410.52393 -410.52393 29.642272 -332.05251 375.14513 45.834193 -410.52393 0 191100 -410.52403 -410.52403 21.165503 -13.336985 37.697441 39.136054 -410.52403 0 191200 -410.52407 -410.52407 0.40466708 -4.5326766 -3.0385617 8.7852395 -410.52407 0 191300 -410.52407 -410.52407 0.42651517 0.41596707 -0.49720596 1.3607844 -410.52407 0 191400 -410.52407 -410.52407 -0.0195461 -0.024309586 -0.02281935 -0.011509366 -410.52407 0 191500 -410.52407 -410.52407 0.0036255342 0.007873763 0.0041351329 -0.0011322933 -410.52407 0 191600 -410.52407 -410.52407 0.0074182362 0.0061963915 0.009896236 0.006162081 -410.52407 0 191700 -410.52407 -410.52407 0.00046620835 0.00018131752 0.00012770433 0.0010896032 -410.52407 0 191800 -410.52407 -410.52407 8.2477865e-05 0.0028135885 -0.0068020362 0.0042358812 -410.52407 0 191809 -410.52407 -410.52407 0.00012580332 9.1703277e-05 0.00034237575 -5.6669055e-05 -410.52407 0 Loop time of 0.826106 on 1 procs for 712 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.52393296 -410.524069451 -410.524069451 Force two-norm initial, final = 0.431125 6.31621e-07 Force max component initial, final = 0.320932 2.92815e-07 Final line search alpha, max atom move = 1 2.92815e-07 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72297 | 0.72297 | 0.72297 | 0.0 | 87.52 Neigh | 0.0064359 | 0.0064359 | 0.0064359 | 0.0 | 0.78 Comm | 0.022978 | 0.022978 | 0.022978 | 0.0 | 2.78 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.09 Other | | 0.07279 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22640 ave 22640 max 22640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22640 Ave neighs/atom = 195.172 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 : 191809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191809 -410.49295 -410.49295 118.31704 19.230369 -28.084762 363.8055 -410.49295 0 191900 -410.49354 -410.49354 -1.7806 -2.318094 -3.0139689 -0.0097371538 -410.49354 0 192000 -410.49354 -410.49354 -0.41534939 -0.85101266 3.9860032 -4.3810388 -410.49354 0 192100 -410.49354 -410.49354 -0.16238404 -0.65335459 -0.2637231 0.42992557 -410.49354 0 192200 -410.49354 -410.49354 -0.00040445823 -0.0095993766 -0.0072695881 0.01565559 -410.49354 0 192255 -410.49354 -410.49354 0.0080093428 0.0092917556 0.015794299 -0.0010580264 -410.49354 0 Loop time of 0.540028 on 1 procs for 446 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.492950091 -410.493542185 -410.493542185 Force two-norm initial, final = 0.326277 1.59073e-05 Force max component initial, final = 0.311239 1.35141e-05 Final line search alpha, max atom move = 1 1.35141e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45876 | 0.45876 | 0.45876 | 0.0 | 84.95 Neigh | 0.018276 | 0.018276 | 0.018276 | 0.0 | 3.38 Comm | 0.015779 | 0.015779 | 0.015779 | 0.0 | 2.92 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.08 Other | | 0.04668 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22656 ave 22656 max 22656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22656 Ave neighs/atom = 195.31 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 : 192255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192255 -410.46562 -410.46562 100.6117 -404.22008 377.24031 328.81488 -410.46562 0 192300 -410.46623 -410.46623 -0.59500877 -10.150516 -9.7612836 18.126773 -410.46623 0 192400 -410.46626 -410.46626 0.91347954 1.1122906 -1.3672582 2.9954063 -410.46626 0 192500 -410.46626 -410.46626 -0.112497 0.16465039 -0.13736543 -0.36477596 -410.46626 0 192600 -410.46626 -410.46626 -0.0012405027 -0.00077562942 -0.0020987343 -0.00084714435 -410.46626 0 192632 -410.46626 -410.46626 0.00026080167 0.0068796778 -0.0082923433 0.0021950705 -410.46626 0 Loop time of 0.460093 on 1 procs for 377 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.465622211 -410.466255586 -410.466255586 Force two-norm initial, final = 0.557914 9.52933e-06 Force max component initial, final = 0.34584 7.09307e-06 Final line search alpha, max atom move = 1 7.09307e-06 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38586 | 0.38586 | 0.38586 | 0.0 | 83.87 Neigh | 0.021672 | 0.021672 | 0.021672 | 0.0 | 4.71 Comm | 0.013536 | 0.013536 | 0.013536 | 0.0 | 2.94 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.09 Other | | 0.03852 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192632 -410.42557 -410.42557 152.11517 -395.79433 381.16382 470.976 -410.42557 0 192700 -410.42667 -410.42667 -1.0568238 -5.4994855 2.2408693 0.088144916 -410.42667 0 192800 -410.42668 -410.42668 0.72284308 -0.13850671 0.16446217 2.1425738 -410.42668 0 192900 -410.42668 -410.42668 0.66876348 0.13403406 0.51342259 1.3588338 -410.42668 0 193000 -410.42668 -410.42668 -0.017343154 -0.0037842541 0.11915733 -0.16740254 -410.42668 0 193100 -410.42668 -410.42668 0.0039830849 0.0035087357 0.0038248223 0.0046156966 -410.42668 0 193200 -410.42668 -410.42668 0.0047947598 0.0044227587 0.0065226586 0.0034388622 -410.42668 0 193300 -410.42668 -410.42668 1.9163974e-05 1.5136016e-05 2.3049189e-05 1.9306717e-05 -410.42668 0 193400 -410.42668 -410.42668 2.5387201e-08 -4.3687484e-08 8.6657022e-08 3.3192067e-08 -410.42668 0 193425 -410.42668 -410.42668 -1.8485241e-09 -4.8990106e-10 -8.2044773e-09 3.1488062e-09 -410.42668 0 Loop time of 0.981181 on 1 procs for 793 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.425570936 -410.426675789 -410.426675789 Force two-norm initial, final = 0.631989 1.30824e-11 Force max component initial, final = 0.40298 7.0188e-12 Final line search alpha, max atom move = 1 7.0188e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85059 | 0.85059 | 0.85059 | 0.0 | 86.69 Neigh | 0.015795 | 0.015795 | 0.015795 | 0.0 | 1.61 Comm | 0.027728 | 0.027728 | 0.027728 | 0.0 | 2.83 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.09 Other | | 0.08598 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 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 : 193425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193425 -410.38008 -410.38008 194.19638 -334.94326 370.91751 546.61489 -410.38008 0 193500 -410.38144 -410.38144 -1.8428288 -1.4903652 -6.0367033 1.9985822 -410.38144 0 193600 -410.38145 -410.38145 0.018343362 -0.55045677 0.54404125 0.061445606 -410.38145 0 193700 -410.38145 -410.38145 0.038047618 0.11004994 0.14338191 -0.139289 -410.38145 0 193800 -410.38145 -410.38145 0.0023335002 0.047526609 -0.018672924 -0.021853184 -410.38145 0 193900 -410.38145 -410.38145 5.5445469e-06 -0.00025321932 0.0003124224 -4.2569436e-05 -410.38145 0 194000 -410.38145 -410.38145 4.6852116e-06 -2.2886618e-08 1.5290687e-06 1.2549453e-05 -410.38145 0 194100 -410.38145 -410.38145 1.6505418e-07 5.6991621e-07 -8.9943442e-08 1.5189767e-08 -410.38145 0 194197 -410.38145 -410.38145 2.1623983e-09 1.0030333e-08 7.9258242e-09 -1.1468963e-08 -410.38145 0 Loop time of 0.95821 on 1 procs for 772 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.380083649 -410.381446067 -410.381446067 Force two-norm initial, final = 0.649586 1.49689e-11 Force max component initial, final = 0.467745 9.81325e-12 Final line search alpha, max atom move = 1 9.81325e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82461 | 0.82461 | 0.82461 | 0.0 | 86.06 Neigh | 0.02113 | 0.02113 | 0.02113 | 0.0 | 2.21 Comm | 0.027045 | 0.027045 | 0.027045 | 0.0 | 2.82 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.09 Other | | 0.08442 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22872 ave 22872 max 22872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22872 Ave neighs/atom = 197.172 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194197 -410.33503 -410.33503 219.62048 -253.62936 350.92299 561.56781 -410.33503 0 194200 -410.33526 -410.33526 -28.275969 28.413892 -320.78229 207.54049 -410.33526 0 194300 -410.33637 -410.33637 0.11799931 -1.6514064 1.0847691 0.92063517 -410.33637 0 194400 -410.33638 -410.33638 0.85068945 1.33464 0.09712678 1.1203015 -410.33638 0 194500 -410.33638 -410.33638 -0.30504923 -0.040126186 -0.074514531 -0.80050696 -410.33638 0 194600 -410.33638 -410.33638 -0.055127106 -0.16505654 -0.10062255 0.10029777 -410.33638 0 194700 -410.33638 -410.33638 0.0016596473 0.0020914915 0.0011777958 0.0017096547 -410.33638 0 194800 -410.33638 -410.33638 1.5547425e-08 5.3929796e-06 -1.2965379e-06 -4.0497994e-06 -410.33638 0 194900 -410.33638 -410.33638 -1.4091706e-09 4.3795891e-09 2.9796942e-09 -1.1586795e-08 -410.33638 0 195000 -410.33638 -410.33638 3.1225985e-09 4.9700041e-09 4.1128184e-09 2.8497307e-10 -410.33638 0 195005 -410.33638 -410.33638 -1.0720619e-09 7.6905993e-10 -1.9948558e-09 -1.9903897e-09 -410.33638 0 Loop time of 1.00019 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 = -410.335034269 -410.336376389 -410.336376389 Force two-norm initial, final = 0.623082 3.90903e-12 Force max component initial, final = 0.480604 1.70719e-12 Final line search alpha, max atom move = 1 1.70719e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85312 | 0.85312 | 0.85312 | 0.0 | 85.30 Neigh | 0.030649 | 0.030649 | 0.030649 | 0.0 | 3.06 Comm | 0.028627 | 0.028627 | 0.028627 | 0.0 | 2.86 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.09 Other | | 0.08674 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22856 ave 22856 max 22856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22856 Ave neighs/atom = 197.034 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195005 -410.29496 -410.29496 225.44882 -169.06466 318.26873 527.14239 -410.29496 0 195100 -410.29606 -410.29606 -9.5121988 -11.668076 -13.554915 -3.3136052 -410.29606 0 195200 -410.29607 -410.29607 0.2866069 -0.018424628 0.29758075 0.58066459 -410.29607 0 195300 -410.29607 -410.29607 0.098031642 0.28114531 0.021578433 -0.0086288145 -410.29607 0 195400 -410.29607 -410.29607 -0.055770402 -0.030136101 -0.077952261 -0.059222845 -410.29607 0 195500 -410.29607 -410.29607 0.0040777826 0.0028092095 0.0049670433 0.0044570949 -410.29607 0 195539 -410.29607 -410.29607 0.000785295 0.00028984723 0.00076038366 0.0013056541 -410.29607 0 Loop time of 0.657429 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 = -410.294960703 -410.296065096 -410.296065096 Force two-norm initial, final = 0.560928 1.32457e-06 Force max component initial, final = 0.451211 1.11755e-06 Final line search alpha, max atom move = 1 1.11755e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57005 | 0.57005 | 0.57005 | 0.0 | 86.71 Neigh | 0.010983 | 0.010983 | 0.010983 | 0.0 | 1.67 Comm | 0.018465 | 0.018465 | 0.018465 | 0.0 | 2.81 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.09 Other | | 0.05722 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22868 ave 22868 max 22868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22868 Ave neighs/atom = 197.138 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 : 195539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195539 -410.26371 -410.26371 190.91795 -112.57873 236.70513 448.62746 -410.26371 0 195600 -410.26443 -410.26443 2.6594567 8.173913 -0.63033988 0.43479687 -410.26443 0 195700 -410.26444 -410.26444 0.74291362 -1.0285785 -0.070024214 3.3273435 -410.26444 0 195800 -410.26444 -410.26444 -0.37698548 -0.67295234 -0.29780948 -0.16019461 -410.26444 0 195900 -410.26444 -410.26444 -0.34901167 -0.97888733 1.0692275 -1.1373752 -410.26444 0 196000 -410.26444 -410.26444 0.025884207 -0.024574615 0.19035983 -0.088132596 -410.26444 0 196100 -410.26444 -410.26444 9.4988549e-05 -0.0012981233 0.0013000225 0.00028306643 -410.26444 0 196200 -410.26444 -410.26444 -0.00018565441 -0.0027839439 0.00087359137 0.0013533893 -410.26444 0 196300 -410.26444 -410.26444 1.191499e-07 9.573161e-08 1.2812898e-07 1.335891e-07 -410.26444 0 196385 -410.26444 -410.26444 1.925396e-09 7.2345148e-09 1.1946212e-08 -1.3404538e-08 -410.26444 0 Loop time of 1.0269 on 1 procs for 846 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.263707229 -410.264437958 -410.264437958 Force two-norm initial, final = 0.45563 2.48393e-11 Force max component initial, final = 0.384069 1.14754e-11 Final line search alpha, max atom move = 1 1.14754e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.891 | 0.891 | 0.891 | 0.0 | 86.77 Neigh | 0.016005 | 0.016005 | 0.016005 | 0.0 | 1.56 Comm | 0.028472 | 0.028472 | 0.028472 | 0.0 | 2.77 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.09 Other | | 0.09031 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22860 ave 22860 max 22860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22860 Ave neighs/atom = 197.069 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 : 196385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196385 -410.24357 -410.24357 150.16676 -42.829196 143.56116 349.76832 -410.24357 0 196400 -410.24387 -410.24387 45.078963 113.83658 -20.380679 41.780988 -410.24387 0 196500 -410.24395 -410.24395 3.0098437 -1.2091145 10.165684 0.072961928 -410.24395 0 196600 -410.24395 -410.24395 -0.71324019 0.025541947 -0.91815553 -1.247107 -410.24395 0 196700 -410.24395 -410.24395 0.52824393 0.23179288 0.57734262 0.77559628 -410.24395 0 196800 -410.24395 -410.24395 -0.012251203 -0.01549138 -0.026805639 0.0055434113 -410.24395 0 196900 -410.24395 -410.24395 -0.0072821598 0.0077085326 -0.016483552 -0.01307146 -410.24395 0 196980 -410.24395 -410.24395 -0.02377139 0.0071672327 -0.047154575 -0.031326827 -410.24395 0 Loop time of 0.737448 on 1 procs for 595 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.243571078 -410.243949294 -410.243949294 Force two-norm initial, final = 0.332416 5.0709e-05 Force max component initial, final = 0.299481 4.03784e-05 Final line search alpha, max atom move = 1 4.03784e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63352 | 0.63352 | 0.63352 | 0.0 | 85.91 Neigh | 0.01827 | 0.01827 | 0.01827 | 0.0 | 2.48 Comm | 0.021045 | 0.021045 | 0.021045 | 0.0 | 2.85 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.09 Other | | 0.06383 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22848 ave 22848 max 22848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22848 Ave neighs/atom = 196.966 Neighbor list builds = 33 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196980 -410.23488 -410.23488 110.67124 34.539483 89.074637 208.39961 -410.23488 0 197000 -410.23497 -410.23497 0.60243568 -4.648081 -1.6619236 8.1173116 -410.23497 0 197100 -410.235 -410.235 2.6154583 2.5040925 1.0466129 4.2956696 -410.235 0 197200 -410.235 -410.235 3.20876 3.5594111 3.306316 2.7605531 -410.235 0 197300 -410.235 -410.235 -0.92957459 -1.0588206 -0.88954928 -0.84035388 -410.235 0 197400 -410.235 -410.235 0.064672726 0.13870151 -0.039926259 0.095242925 -410.235 0 197500 -410.235 -410.235 0.0074854473 0.020993224 -0.0022224769 0.003685595 -410.235 0 197511 -410.235 -410.235 -0.038947971 -0.016419717 -0.082317123 -0.018107074 -410.235 0 Loop time of 0.643943 on 1 procs for 531 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 = -410.234878815 -410.234998008 -410.234998008 Force two-norm initial, final = 0.199028 7.60694e-05 Force max component initial, final = 0.178459 7.04963e-05 Final line search alpha, max atom move = 1 7.04963e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55958 | 0.55958 | 0.55958 | 0.0 | 86.90 Neigh | 0.0097697 | 0.0097697 | 0.0097697 | 0.0 | 1.52 Comm | 0.017921 | 0.017921 | 0.017921 | 0.0 | 2.78 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.09 Other | | 0.05595 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22836 ave 22836 max 22836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22836 Ave neighs/atom = 196.862 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 : 197511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197511 -410.23751 -410.23751 59.096829 109.29996 26.112253 41.878272 -410.23751 0 197600 -410.23754 -410.23754 -4.9590198 -10.294459 -5.5883942 1.0057937 -410.23754 0 197700 -410.23754 -410.23754 2.4953595 0.63436724 3.0393058 3.8124056 -410.23754 0 197800 -410.23754 -410.23754 0.019138827 0.02276595 -0.1182775 0.15292803 -410.23754 0 197900 -410.23754 -410.23754 -0.43217897 -0.34499533 -0.86206902 -0.089472547 -410.23754 0 198000 -410.23754 -410.23754 0.035348648 0.080602794 -0.09012003 0.11556318 -410.23754 0 198100 -410.23754 -410.23754 -0.031032042 -0.034398112 -0.016770822 -0.041927192 -410.23754 0 198200 -410.23754 -410.23754 -0.015345393 -0.0090841475 -0.018710019 -0.018242011 -410.23754 0 198300 -410.23754 -410.23754 -0.00014149984 -0.0013003675 0.00040319131 0.00047267664 -410.23754 0 198400 -410.23754 -410.23754 -8.073514e-05 -0.00021433413 -6.7334537e-05 3.9463249e-05 -410.23754 0 198500 -410.23754 -410.23754 -1.1967237e-05 -8.2237385e-06 -1.2121612e-05 -1.555636e-05 -410.23754 0 198543 -410.23754 -410.23754 4.2344725e-06 2.0866815e-05 -3.1457707e-05 2.329431e-05 -410.23754 0 Loop time of 1.23413 on 1 procs for 1032 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.237512267 -410.23753571 -410.23753571 Force two-norm initial, final = 0.103957 3.86068e-08 Force max component initial, final = 0.0936057 2.69423e-08 Final line search alpha, max atom move = 1 2.69423e-08 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0834 | 1.0834 | 1.0834 | 0.0 | 87.79 Neigh | 0.0071762 | 0.0071762 | 0.0071762 | 0.0 | 0.58 Comm | 0.03386 | 0.03386 | 0.03386 | 0.0 | 2.74 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.02 Modify | 0.0010943 | 0.0010943 | 0.0010943 | 0.0 | 0.09 Other | | 0.1084 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22848 ave 22848 max 22848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22848 Ave neighs/atom = 196.966 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 : 198543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198543 -410.25108 -410.25108 20.255967 190.87168 -30.763236 -99.340549 -410.25108 0 198600 -410.25119 -410.25119 13.038324 12.339448 9.0667241 17.7088 -410.25119 0 198700 -410.25119 -410.25119 -0.28608462 -0.40908788 0.10282596 -0.55199194 -410.25119 0 198800 -410.25119 -410.25119 0.036813352 0.024748982 0.048429599 0.037261475 -410.25119 0 198877 -410.25119 -410.25119 -0.0058538267 0.0056816396 -0.034542732 0.011299612 -410.25119 0 Loop time of 0.434467 on 1 procs for 334 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.251078494 -410.251187028 -410.251187028 Force two-norm initial, final = 0.190981 3.52149e-05 Force max component initial, final = 0.163472 2.95857e-05 Final line search alpha, max atom move = 1 2.95857e-05 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37308 | 0.37308 | 0.37308 | 0.0 | 85.87 Neigh | 0.0096748 | 0.0096748 | 0.0096748 | 0.0 | 2.23 Comm | 0.012881 | 0.012881 | 0.012881 | 0.0 | 2.96 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.08 Other | | 0.0384 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22852 ave 22852 max 22852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22852 Ave neighs/atom = 197 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 : 198877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198877 -410.27538 -410.27538 -10.249788 264.11182 -114.05835 -180.80283 -410.27538 0 198900 -410.27569 -410.27569 -3.202398 -3.3752064 -8.8745193 2.6425317 -410.27569 0 199000 -410.2757 -410.2757 0.087623826 0.081933086 0.14983381 0.031104587 -410.2757 0 199100 -410.2757 -410.2757 0.10227894 -0.050702725 0.21318724 0.1443523 -410.2757 0 199200 -410.2757 -410.2757 -0.028547262 -0.031658092 -0.01685221 -0.037131485 -410.2757 0 199300 -410.2757 -410.2757 1.0659134e-05 0.00081579525 -0.0014638488 0.00068003097 -410.2757 0 199400 -410.2757 -410.2757 9.9255178e-05 -2.1702474e-05 0.00037255056 -5.3082555e-05 -410.2757 0 199465 -410.2757 -410.2757 -2.8918033e-05 -4.0891647e-05 -2.14463e-05 -2.4416151e-05 -410.2757 0 Loop time of 0.749604 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 = -410.275383529 -410.275703616 -410.275703616 Force two-norm initial, final = 0.299917 5.85842e-08 Force max component initial, final = 0.226199 3.50147e-08 Final line search alpha, max atom move = 1 3.50147e-08 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64369 | 0.64369 | 0.64369 | 0.0 | 85.87 Neigh | 0.018528 | 0.018528 | 0.018528 | 0.0 | 2.47 Comm | 0.021096 | 0.021096 | 0.021096 | 0.0 | 2.81 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.09 Other | | 0.06547 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22872 ave 22872 max 22872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22872 Ave neighs/atom = 197.172 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 : 199465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199465 -410.30824 -410.30824 -80.147079 264.08724 -205.42956 -299.09892 -410.30824 0 199500 -410.30888 -410.30888 -2.9267818 -4.7648891 -2.9317515 -1.0837049 -410.30888 0 199600 -410.3089 -410.3089 0.82197342 0.26335657 -0.5035689 2.7061326 -410.3089 0 199700 -410.3089 -410.3089 0.38264082 1.5814552 1.0846644 -1.5181971 -410.3089 0 199800 -410.3089 -410.3089 0.055937375 0.079557507 -0.3102722 0.39852682 -410.3089 0 199900 -410.3089 -410.3089 -0.31272336 -0.11077663 0.13788303 -0.96527649 -410.3089 0 200000 -410.3089 -410.3089 -0.018351128 -0.016207718 -0.000923247 -0.037922419 -410.3089 0 200100 -410.3089 -410.3089 -0.013768545 -0.018357842 -0.015198413 -0.0077493809 -410.3089 0 200200 -410.3089 -410.3089 0.0076678297 0.007016261 0.0085460653 0.0074411629 -410.3089 0 200300 -410.3089 -410.3089 0.002934976 0.0032382977 0.0029619628 0.0026046676 -410.3089 0 200400 -410.3089 -410.3089 0.00049973169 0.00094510747 0.00038390963 0.00017017797 -410.3089 0 200500 -410.3089 -410.3089 0.00050045716 0.0005765115 0.00062125535 0.00030360464 -410.3089 0 200578 -410.3089 -410.3089 -2.6397746e-06 -2.2677267e-05 -1.9466258e-05 3.4224201e-05 -410.3089 0 Loop time of 1.36776 on 1 procs for 1113 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.308239256 -410.308899977 -410.308899977 Force two-norm initial, final = 0.397409 3.92599e-08 Force max component initial, final = 0.256158 2.93126e-08 Final line search alpha, max atom move = 1 2.93126e-08 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1903 | 1.1903 | 1.1903 | 0.0 | 87.02 Neigh | 0.019581 | 0.019581 | 0.019581 | 0.0 | 1.43 Comm | 0.037569 | 0.037569 | 0.037569 | 0.0 | 2.75 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.02 Modify | 0.0012176 | 0.0012176 | 0.0012176 | 0.0 | 0.09 Other | | 0.1189 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22884 ave 22884 max 22884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22884 Ave neighs/atom = 197.276 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 : 200578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200578 -410.34577 -410.34577 -101.86454 304.15307 -242.25656 -367.49014 -410.34577 0 200600 -410.34662 -410.34662 -32.150603 10.537412 -17.020551 -89.96867 -410.34662 0 200700 -410.34668 -410.34668 -0.28563747 -0.12648357 -0.17006666 -0.56036217 -410.34668 0 200800 -410.34668 -410.34668 0.39195094 1.2919225 0.031710294 -0.14777998 -410.34668 0 200900 -410.34668 -410.34668 0.0056211386 0.0083212166 0.0068570565 0.0016851426 -410.34668 0 201000 -410.34668 -410.34668 0.00059950758 -0.0056999208 -0.0056952122 0.013193656 -410.34668 0 201100 -410.34668 -410.34668 2.7562414e-06 -9.4054626e-06 -8.9864686e-06 2.6660655e-05 -410.34668 0 201200 -410.34668 -410.34668 -1.4298542e-08 -5.5497068e-08 3.5619438e-08 -2.3017996e-08 -410.34668 0 201300 -410.34668 -410.34668 -3.7961879e-09 -4.1978581e-09 -2.4286172e-09 -4.7620885e-09 -410.34668 0 201333 -410.34668 -410.34668 -2.1345115e-09 -6.0255e-09 5.4837234e-10 -9.2640695e-10 -410.34668 0 Loop time of 0.97076 on 1 procs for 755 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.345766311 -410.346677254 -410.346677254 Force two-norm initial, final = 0.472894 9.92077e-12 Force max component initial, final = 0.314707 5.15829e-12 Final line search alpha, max atom move = 1 5.15829e-12 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8229 | 0.8229 | 0.8229 | 0.0 | 84.77 Neigh | 0.035389 | 0.035389 | 0.035389 | 0.0 | 3.65 Comm | 0.028119 | 0.028119 | 0.028119 | 0.0 | 2.90 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.09 Other | | 0.08335 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22884 ave 22884 max 22884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22884 Ave neighs/atom = 197.276 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 : 201333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201333 -410.38376 -410.38376 -118.10153 316.97417 -261.37721 -409.90154 -410.38376 0 201400 -410.3848 -410.3848 -3.6932193 -0.55144185 1.8001846 -12.328401 -410.3848 0 201500 -410.38481 -410.38481 -0.72235876 -0.47590883 -1.1030797 -0.58808778 -410.38481 0 201600 -410.38481 -410.38481 -0.22281109 0.53955308 -0.77181272 -0.43617363 -410.38481 0 201700 -410.38481 -410.38481 -0.0073365434 0.11346532 -0.092142911 -0.043332041 -410.38481 0 201800 -410.38481 -410.38481 0.0067657473 0.0046679521 0.0076100281 0.0080192616 -410.38481 0 201900 -410.38481 -410.38481 4.2129085e-05 2.7184112e-05 0.00016129708 -6.2093931e-05 -410.38481 0 202000 -410.38481 -410.38481 -3.421895e-06 -2.3189076e-06 -2.6135005e-06 -5.3332768e-06 -410.38481 0 202100 -410.38481 -410.38481 -1.6904936e-08 1.1980854e-08 -2.8174818e-08 -3.4520843e-08 -410.38481 0 202179 -410.38481 -410.38481 6.5074696e-09 9.9467293e-09 6.2571105e-09 3.3185691e-09 -410.38481 0 Loop time of 1.05494 on 1 procs for 846 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.383762983 -410.384810119 -410.384810119 Force two-norm initial, final = 0.511852 1.12666e-11 Force max component initial, final = 0.350997 8.51414e-12 Final line search alpha, max atom move = 1 8.51414e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91461 | 0.91461 | 0.91461 | 0.0 | 86.70 Neigh | 0.018666 | 0.018666 | 0.018666 | 0.0 | 1.77 Comm | 0.02916 | 0.02916 | 0.02916 | 0.0 | 2.76 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.09 Other | | 0.0914 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22888 ave 22888 max 22888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22888 Ave neighs/atom = 197.31 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 : 202179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202179 -410.41839 -410.41839 -113.53337 324.13966 -270.86706 -393.87271 -410.41839 0 202200 -410.41926 -410.41926 -82.298653 -60.848415 -144.78801 -41.259533 -410.41926 0 202300 -410.41932 -410.41932 -0.58256743 -2.4198607 -0.3247122 0.99687064 -410.41932 0 202400 -410.41932 -410.41932 -0.6041305 -1.353791 -0.23399315 -0.22460737 -410.41932 0 202500 -410.41932 -410.41932 0.21367347 0.32225941 0.094648329 0.22411268 -410.41932 0 202600 -410.41932 -410.41932 -0.0034848887 0.010164605 -0.015152395 -0.0054668756 -410.41932 0 202683 -410.41932 -410.41932 0.00092122002 0.0070543465 -0.0029074484 -0.001383238 -410.41932 0 Loop time of 0.615849 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 = -410.418388131 -410.419321851 -410.419321851 Force two-norm initial, final = 0.507333 8.45173e-06 Force max component initial, final = 0.337239 6.0377e-06 Final line search alpha, max atom move = 1 6.0377e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53105 | 0.53105 | 0.53105 | 0.0 | 86.23 Neigh | 0.014001 | 0.014001 | 0.014001 | 0.0 | 2.27 Comm | 0.017178 | 0.017178 | 0.017178 | 0.0 | 2.79 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.09 Other | | 0.05299 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22676 ave 22676 max 22676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22676 Ave neighs/atom = 195.483 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 : 202683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202683 -410.44453 -410.44453 -79.896345 342.47503 -285.34601 -296.81806 -410.44453 0 202700 -410.44505 -410.44505 -65.179467 -24.060635 -28.031308 -143.44646 -410.44505 0 202800 -410.44511 -410.44511 4.915596 6.949733 0.91331686 6.8837382 -410.44511 0 202900 -410.44511 -410.44511 0.057107529 0.79652325 -0.92138036 0.2961797 -410.44511 0 203000 -410.44511 -410.44511 0.16482549 -0.089379798 0.34484987 0.23900639 -410.44511 0 203100 -410.44511 -410.44511 0.045755853 -0.010521014 0.055340125 0.092448449 -410.44511 0 203200 -410.44511 -410.44511 -8.685182e-05 -0.046342136 -0.028272916 0.074354497 -410.44511 0 203300 -410.44511 -410.44511 -0.0041338463 -0.00067386923 -0.0053974883 -0.0063301812 -410.44511 0 203400 -410.44511 -410.44511 -0.0002220654 -0.00021512888 -0.00021112976 -0.00023993755 -410.44511 0 203500 -410.44511 -410.44511 -3.8644635e-08 -2.5628519e-07 -1.9553235e-07 3.3588363e-07 -410.44511 0 203600 -410.44511 -410.44511 3.8608079e-10 -5.1027443e-09 1.3170307e-08 -6.9093203e-09 -410.44511 0 203645 -410.44511 -410.44511 3.6736646e-09 3.8848657e-09 3.6127475e-09 3.5233807e-09 -410.44511 0 Loop time of 1.19213 on 1 procs for 962 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.444534004 -410.445112554 -410.445112554 Force two-norm initial, final = 0.466496 6.0952e-12 Force max component initial, final = 0.293206 3.32472e-12 Final line search alpha, max atom move = 1 3.32472e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0233 | 1.0233 | 1.0233 | 0.0 | 85.84 Neigh | 0.030247 | 0.030247 | 0.030247 | 0.0 | 2.54 Comm | 0.033547 | 0.033547 | 0.033547 | 0.0 | 2.81 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.02 Modify | 0.0010595 | 0.0010595 | 0.0010595 | 0.0 | 0.09 Other | | 0.1038 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22665 ave 22665 max 22665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22665 Ave neighs/atom = 195.388 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 : 203645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203645 -410.4566 -410.4566 -59.859747 281.64538 -313.25156 -147.97307 -410.4566 0 203700 -410.4568 -410.4568 9.6200196 6.8384645 12.839896 9.1816978 -410.4568 0 203800 -410.4568 -410.4568 4.3087935 1.9723466 8.1124169 2.8416171 -410.4568 0 203900 -410.4568 -410.4568 0.12449427 0.31191437 0.026029682 0.035538764 -410.4568 0 204000 -410.4568 -410.4568 0.0040643331 0.0032375892 0.0052981863 0.0036572239 -410.4568 0 204100 -410.4568 -410.4568 0.028889423 0.035174137 0.045013173 0.0064809597 -410.4568 0 204200 -410.4568 -410.4568 0.020842049 0.036827899 0.034761984 -0.0090637355 -410.4568 0 204300 -410.4568 -410.4568 0.0077104152 0.018450577 0.010282415 -0.0056017465 -410.4568 0 204347 -410.4568 -410.4568 -0.012230511 -0.0090905641 -0.0090939406 -0.018507028 -410.4568 0 Loop time of 0.849156 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 = -410.456601653 -410.456800215 -410.456800215 Force two-norm initial, final = 0.384753 2.52135e-05 Force max component initial, final = 0.26817 1.58439e-05 Final line search alpha, max atom move = 1 1.58439e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74346 | 0.74346 | 0.74346 | 0.0 | 87.55 Neigh | 0.0071967 | 0.0071967 | 0.0071967 | 0.0 | 0.85 Comm | 0.023186 | 0.023186 | 0.023186 | 0.0 | 2.73 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.09 Other | | 0.07441 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22684 ave 22684 max 22684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22684 Ave neighs/atom = 195.552 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204347 -410.44986 -410.44986 12.565269 286.07597 -322.53386 74.153695 -410.44986 0 204400 -410.44998 -410.44998 9.1623938 2.0998988 -0.16106172 25.548344 -410.44998 0 204500 -410.44999 -410.44999 3.2789917 1.8896284 1.2024733 6.7448733 -410.44999 0 204600 -410.44999 -410.44999 2.9902431 1.5233303 0.69188284 6.7555161 -410.44999 0 204700 -410.44999 -410.44999 0.19279952 0.13058196 0.098809664 0.34900695 -410.44999 0 204800 -410.44999 -410.44999 1.6838398 0.90933205 0.44247044 3.6997169 -410.44999 0 204900 -410.44999 -410.44999 0.59373932 0.29402239 0.10777926 1.3794163 -410.44999 0 205000 -410.44999 -410.44999 0.84746194 0.4283463 0.16856752 1.945472 -410.44999 0 205100 -410.44999 -410.44999 -0.24019892 -0.32284036 -0.42515535 0.02739896 -410.44999 0 205200 -410.44999 -410.44999 0.15926723 0.19374298 0.24418066 0.039878046 -410.44999 0 205300 -410.44999 -410.44999 0.022817092 0.029481298 -0.0037034805 0.042673458 -410.44999 0 205400 -410.44999 -410.44999 0.016840328 0.016207451 0.026875327 0.0074382058 -410.44999 0 205500 -410.44999 -410.44999 0.006640015 -0.0042556979 0.0095810002 0.014594743 -410.44999 0 205600 -410.44999 -410.44999 0.0016536998 0.0019182896 0.00063892937 0.0024038804 -410.44999 0 205700 -410.44999 -410.44999 -2.8609333e-05 -1.1923049e-05 -6.7109242e-05 -6.7957069e-06 -410.44999 0 205800 -410.44999 -410.44999 3.8389989e-07 -3.7852204e-06 -4.7698853e-06 9.7068054e-06 -410.44999 0 205900 -410.44999 -410.44999 -1.7988831e-08 5.0467536e-09 -1.827427e-08 -4.0738977e-08 -410.44999 0 206000 -410.44999 -410.44999 -4.4738797e-09 -9.051649e-09 -2.1547623e-09 -2.2152278e-09 -410.44999 0 206100 -410.44999 -410.44999 -4.5005811e-09 -6.2037096e-09 -8.1726181e-09 8.7458429e-10 -410.44999 0 206148 -410.44999 -410.44999 -3.1137833e-09 -2.1485023e-09 -1.0618668e-09 -6.1309807e-09 -410.44999 0 Loop time of 2.25562 on 1 procs for 1801 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.449855842 -410.449988653 -410.449988653 Force two-norm initial, final = 0.375786 5.85762e-12 Force max component initial, final = 0.276103 5.24821e-12 Final line search alpha, max atom move = 1 5.24821e-12 Iterations, force evaluations = 1801 3602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9471 | 1.9471 | 1.9471 | 0.0 | 86.32 Neigh | 0.047787 | 0.047787 | 0.047787 | 0.0 | 2.12 Comm | 0.062938 | 0.062938 | 0.062938 | 0.0 | 2.79 Output | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.02 Modify | 0.0020511 | 0.0020511 | 0.0020511 | 0.0 | 0.09 Other | | 0.1954 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22664 ave 22664 max 22664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22664 Ave neighs/atom = 195.379 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 : 206148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206148 -410.42063 -410.42063 100.6305 247.04897 -277.37253 332.21506 -410.42063 0 206200 -410.42126 -410.42126 -16.834698 -16.222114 -17.245547 -17.036433 -410.42126 0 206300 -410.42129 -410.42129 -1.2986069 -0.82881347 -0.56713088 -2.4998763 -410.42129 0 206400 -410.42129 -410.42129 -0.66785971 -0.460907 -0.36207205 -1.1806001 -410.42129 0 206500 -410.42129 -410.42129 -0.12648339 -0.054437126 -0.006425974 -0.31858707 -410.42129 0 206600 -410.42129 -410.42129 0.088730048 -0.014351374 0.24337405 0.037167464 -410.42129 0 206700 -410.42129 -410.42129 0.083720482 0.070099688 0.10199239 0.079069371 -410.42129 0 206800 -410.42129 -410.42129 0.039185204 0.056917 0.058254439 0.0023841722 -410.42129 0 206819 -410.42129 -410.42129 -0.018600065 -0.021982684 -0.01846383 -0.015353679 -410.42129 0 Loop time of 0.908211 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 = -410.420627796 -410.421288827 -410.421288827 Force two-norm initial, final = 0.438237 3.68807e-05 Force max component initial, final = 0.284392 1.88174e-05 Final line search alpha, max atom move = 1 1.88174e-05 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72164 | 0.72164 | 0.72164 | 0.0 | 79.46 Neigh | 0.084976 | 0.084976 | 0.084976 | 0.0 | 9.36 Comm | 0.028295 | 0.028295 | 0.028295 | 0.0 | 3.12 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.08 Other | | 0.07236 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22760 ave 22760 max 22760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22760 Ave neighs/atom = 196.207 Neighbor list builds = 156 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 : 206819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206819 -410.36826 -410.36826 174.46429 166.06925 -221.30421 578.62783 -410.36826 0 206900 -410.37015 -410.37015 3.2580649 2.8854077 5.2451125 1.6436745 -410.37015 0 207000 -410.37016 -410.37016 -1.2722172 -2.100237 0.14979622 -1.8662108 -410.37016 0 207100 -410.37016 -410.37016 0.49045839 0.28841892 0.26968329 0.91327295 -410.37016 0 207200 -410.37016 -410.37016 0.016086073 0.045908862 0.0036326125 -0.0012832559 -410.37016 0 207300 -410.37016 -410.37016 0.0071496058 0.026996009 0.010338384 -0.015885575 -410.37016 0 207353 -410.37016 -410.37016 -0.0047337225 -0.0040830579 -0.0096909962 -0.00042711332 -410.37016 0 Loop time of 0.701212 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 = -410.368259685 -410.370157901 -410.370157901 Force two-norm initial, final = 0.576429 9.81834e-06 Force max component initial, final = 0.495383 8.29927e-06 Final line search alpha, max atom move = 1 8.29927e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59701 | 0.59701 | 0.59701 | 0.0 | 85.14 Neigh | 0.022717 | 0.022717 | 0.022717 | 0.0 | 3.24 Comm | 0.019995 | 0.019995 | 0.019995 | 0.0 | 2.85 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.10 Other | | 0.0607 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 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 : 207353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207353 -410.29658 -410.29658 232.04136 84.157822 -178.99578 790.96203 -410.29658 0 207400 -410.29994 -410.29994 -5.8269272 11.95732 7.117563 -36.555665 -410.29994 0 207500 -410.30002 -410.30002 2.6216986 4.6002092 1.021894 2.2429926 -410.30002 0 207600 -410.30003 -410.30003 0.3726849 0.16063877 0.34386828 0.61354766 -410.30003 0 207700 -410.30003 -410.30003 -0.06018144 -0.10960815 -0.016798383 -0.054137786 -410.30003 0 207800 -410.30003 -410.30003 -0.0010402763 -0.0026382 0.0059033084 -0.0063859373 -410.30003 0 207900 -410.30003 -410.30003 -0.00026152487 -0.00045368266 -0.00053949108 0.00020859912 -410.30003 0 208000 -410.30003 -410.30003 0.00043205358 0.00025082287 0.00024590976 0.00079942809 -410.30003 0 208100 -410.30003 -410.30003 0.00031882341 0.00036786615 0.00032520344 0.00026340066 -410.30003 0 208200 -410.30003 -410.30003 -8.7683581e-07 -4.2598964e-06 -1.3055135e-06 2.9349025e-06 -410.30003 0 208300 -410.30003 -410.30003 3.7370576e-09 1.2279714e-09 4.4768007e-09 5.5064006e-09 -410.30003 0 208351 -410.30003 -410.30003 -1.838778e-08 -1.0301364e-08 -2.0517905e-08 -2.4344071e-08 -410.30003 0 Loop time of 1.23828 on 1 procs for 998 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.296578633 -410.300026895 -410.300026895 Force two-norm initial, final = 0.738333 3.10255e-11 Force max component initial, final = 0.677257 2.08413e-11 Final line search alpha, max atom move = 1 2.08413e-11 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0621 | 1.0621 | 1.0621 | 0.0 | 85.77 Neigh | 0.034338 | 0.034338 | 0.034338 | 0.0 | 2.77 Comm | 0.035034 | 0.035034 | 0.035034 | 0.0 | 2.83 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.02 Modify | 0.0010743 | 0.0010743 | 0.0010743 | 0.0 | 0.09 Other | | 0.1055 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22824 ave 22824 max 22824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22824 Ave neighs/atom = 196.759 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 : 208351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208351 -410.21282 -410.21282 234.71615 -57.713488 -185.7439 947.60583 -410.21282 0 208400 -410.2175 -410.2175 6.2664472 17.943527 9.2102264 -8.3544115 -410.2175 0 208500 -410.21763 -410.21763 -5.2720018 2.9499346 -7.9089243 -10.857016 -410.21763 0 208600 -410.21764 -410.21764 -0.2539482 -0.63353751 0.060328366 -0.18863546 -410.21764 0 208700 -410.21764 -410.21764 -0.31563475 -0.84892672 -0.10770785 0.0097303095 -410.21764 0 208800 -410.21764 -410.21764 0.13930422 0.20518295 -0.12102236 0.33375206 -410.21764 0 208900 -410.21764 -410.21764 0.06378346 -0.017554836 0.038733273 0.17017194 -410.21764 0 209000 -410.21764 -410.21764 -0.0018459545 -0.016467891 -0.033658661 0.044588688 -410.21764 0 209100 -410.21764 -410.21764 0.00056085169 -0.0036522467 0.0025293908 0.002805411 -410.21764 0 209108 -410.21764 -410.21764 0.0014458477 0.001350673 0.0014292968 0.0015575732 -410.21764 0 Loop time of 0.966256 on 1 procs for 757 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.21282006 -410.21763896 -410.21763896 Force two-norm initial, final = 0.875882 2.62613e-06 Force max component initial, final = 0.811536 1.33366e-06 Final line search alpha, max atom move = 1 1.33366e-06 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81101 | 0.81101 | 0.81101 | 0.0 | 83.93 Neigh | 0.043725 | 0.043725 | 0.043725 | 0.0 | 4.53 Comm | 0.028341 | 0.028341 | 0.028341 | 0.0 | 2.93 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.08 Other | | 0.08216 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 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 : 209108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209108 -410.12433 -410.12433 238.59802 -191.93354 -153.68259 1061.4102 -410.12433 0 209200 -410.13001 -410.13001 -12.584083 -36.731252 -7.6803552 6.6593573 -410.13001 0 209300 -410.13003 -410.13003 -1.6275022 -3.4827249 -2.59293 1.1931484 -410.13003 0 209400 -410.13003 -410.13003 -0.31906402 -0.99127074 -0.48316456 0.51724325 -410.13003 0 209500 -410.13003 -410.13003 -0.033772051 -0.054139149 0.0013592716 -0.048536274 -410.13003 0 209600 -410.13003 -410.13003 4.5802697e-05 -0.0097345793 0.002679838 0.0071921495 -410.13003 0 209700 -410.13003 -410.13003 -0.0084601632 -0.014761615 -0.0099824794 -0.00063639515 -410.13003 0 209721 -410.13003 -410.13003 0.012054121 0.014036173 0.0088981395 0.013228052 -410.13003 0 Loop time of 0.785431 on 1 procs for 613 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.124328607 -410.130027401 -410.130027401 Force two-norm initial, final = 0.98311 1.86105e-05 Force max component initial, final = 0.909205 1.20287e-05 Final line search alpha, max atom move = 1 1.20287e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6401 | 0.6401 | 0.6401 | 0.0 | 81.50 Neigh | 0.056019 | 0.056019 | 0.056019 | 0.0 | 7.13 Comm | 0.023974 | 0.023974 | 0.023974 | 0.0 | 3.05 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.09 Other | | 0.06453 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22764 ave 22764 max 22764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22764 Ave neighs/atom = 196.241 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 : 209721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209721 -410.03554 -410.03554 209.9551 -314.38198 -135.79572 1080.043 -410.03554 0 209800 -410.0412 -410.0412 0.23861109 -0.11974232 -8.0567551 8.8923307 -410.0412 0 209900 -410.04122 -410.04122 2.2421518 1.7309732 -0.79818595 5.7936681 -410.04122 0 210000 -410.04123 -410.04123 7.1082033 9.1692588 8.2847347 3.8706165 -410.04123 0 210100 -410.04123 -410.04123 -0.2962083 0.53166879 -1.3559185 -0.064375232 -410.04123 0 210200 -410.04123 -410.04123 0.0038600083 0.0051259064 0.0030058474 0.0034482712 -410.04123 0 210299 -410.04123 -410.04123 -4.1153911e-05 -0.0001878429 -0.00035323427 0.00041761544 -410.04123 0 Loop time of 0.769713 on 1 procs for 578 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.035540246 -410.041225588 -410.041225588 Force two-norm initial, final = 1.01977 4.99923e-07 Force max component initial, final = 0.925392 3.57725e-07 Final line search alpha, max atom move = 1 3.57725e-07 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61915 | 0.61915 | 0.61915 | 0.0 | 80.44 Neigh | 0.063894 | 0.063894 | 0.063894 | 0.0 | 8.30 Comm | 0.023604 | 0.023604 | 0.023604 | 0.0 | 3.07 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.09 Other | | 0.06228 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22764 ave 22764 max 22764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22764 Ave neighs/atom = 196.241 Neighbor list builds = 118 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210299 -409.94886 -409.94886 161.05166 -405.05975 -143.19206 1031.4068 -409.94886 0 210300 -409.94923 -409.94923 -239.52426 -311.75697 -216.86734 -189.94846 -409.94923 0 210400 -409.95396 -409.95396 -15.315585 -15.72078 -7.3308129 -22.895162 -409.95396 0 210500 -409.95398 -409.95398 -3.3054256 -6.0040809 -4.7677853 0.8555893 -409.95398 0 210600 -409.95398 -409.95398 0.63130851 0.47684963 -0.36287256 1.7799485 -409.95398 0 210700 -409.95399 -409.95399 -0.32688429 -0.5645515 0.6954942 -1.1115956 -409.95399 0 210800 -409.95399 -409.95399 0.00089819671 0.00094660329 0.0057319839 -0.0039839971 -409.95399 0 210884 -409.95399 -409.95399 0.00065985994 0.00023869021 0.00097294644 0.00076794316 -409.95399 0 Loop time of 0.825301 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 = -409.948863735 -409.953985176 -409.953985176 Force two-norm initial, final = 1.00314 1.12202e-06 Force max component initial, final = 0.883903 8.33924e-07 Final line search alpha, max atom move = 1 8.33924e-07 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63253 | 0.63253 | 0.63253 | 0.0 | 76.64 Neigh | 0.10051 | 0.10051 | 0.10051 | 0.0 | 12.18 Comm | 0.02689 | 0.02689 | 0.02689 | 0.0 | 3.26 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.08 Other | | 0.06458 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22768 ave 22768 max 22768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22768 Ave neighs/atom = 196.276 Neighbor list builds = 174 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 : 210884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210884 -409.86789 -409.86789 125.11176 -433.59433 -139.23549 948.16512 -409.86789 0 210900 -409.8718 -409.8718 24.099796 -1.0886319 31.297502 42.090518 -409.8718 0 211000 -409.87222 -409.87222 7.7284392 15.65479 4.7366474 2.7938803 -409.87222 0 211100 -409.87222 -409.87222 0.86368493 0.49608024 0.030625122 2.0643494 -409.87222 0 211200 -409.87222 -409.87222 -0.078082569 -0.045419253 -0.11332307 -0.07550538 -409.87222 0 211300 -409.87222 -409.87222 -0.0083351427 0.0010499208 -0.00011892295 -0.025936426 -409.87222 0 211400 -409.87222 -409.87222 -0.0030546655 -0.0029316141 -0.0025325628 -0.0036998197 -409.87222 0 211500 -409.87222 -409.87222 -1.38684e-05 -7.0612043e-05 8.9893736e-05 -6.0886893e-05 -409.87222 0 211528 -409.87222 -409.87222 -3.3358273e-05 -3.4402467e-05 -2.8354017e-05 -3.7318336e-05 -409.87222 0 Loop time of 0.850261 on 1 procs for 644 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 = -409.867894939 -409.87222438 -409.87222438 Force two-norm initial, final = 0.942913 6.11482e-08 Force max component initial, final = 0.812704 3.19785e-08 Final line search alpha, max atom move = 1 3.19785e-08 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71798 | 0.71798 | 0.71798 | 0.0 | 84.44 Neigh | 0.037326 | 0.037326 | 0.037326 | 0.0 | 4.39 Comm | 0.023879 | 0.023879 | 0.023879 | 0.0 | 2.81 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.09 Other | | 0.07019 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22996 ave 22996 max 22996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22996 Ave neighs/atom = 198.241 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 : 211528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211528 -409.79544 -409.79544 100.55839 -403.14015 -128.00282 832.81814 -409.79544 0 211600 -409.79883 -409.79883 11.684254 14.296169 29.700188 -8.9435944 -409.79883 0 211700 -409.79885 -409.79885 -0.55271176 -0.94918252 2.8642595 -3.5732122 -409.79885 0 211800 -409.79885 -409.79885 -0.18020663 -0.31166371 0.042659431 -0.27161561 -409.79885 0 211900 -409.79885 -409.79885 4.4759806e-05 5.3956356e-05 0.0031587287 -0.0030784056 -409.79885 0 212000 -409.79885 -409.79885 -8.3457601e-08 -1.4157652e-05 -4.3000801e-07 1.4337287e-05 -409.79885 0 212100 -409.79885 -409.79885 -6.0267993e-09 -1.0698457e-08 -3.7231788e-09 -3.6587625e-09 -409.79885 0 212200 -409.79885 -409.79885 -5.4550771e-09 -8.5331245e-09 -6.8155791e-09 -1.0165277e-09 -409.79885 0 212300 -409.79885 -409.79885 1.4366693e-11 -1.0643362e-09 1.8306494e-09 -7.2321304e-10 -409.79885 0 212323 -409.79885 -409.79885 1.9534889e-09 1.5188162e-09 -9.336718e-10 5.2753223e-09 -409.79885 0 Loop time of 0.973401 on 1 procs for 795 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.795444616 -409.798852181 -409.798852181 Force two-norm initial, final = 0.837669 5.03897e-12 Force max component initial, final = 0.713943 4.52134e-12 Final line search alpha, max atom move = 1 4.52134e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83737 | 0.83737 | 0.83737 | 0.0 | 86.03 Neigh | 0.023481 | 0.023481 | 0.023481 | 0.0 | 2.41 Comm | 0.02746 | 0.02746 | 0.02746 | 0.0 | 2.82 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.09 Other | | 0.08406 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22976 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 198.069 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 : 212323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212323 -409.73337 -409.73337 74.440395 -357.18015 -117.55135 698.05269 -409.73337 0 212400 -409.73578 -409.73578 4.8440709 5.2554787 6.4628284 2.8139055 -409.73578 0 212500 -409.7358 -409.7358 -0.1501866 0.034690953 -0.62666889 0.14141813 -409.7358 0 212600 -409.7358 -409.7358 0.38738158 0.39168285 0.36147521 0.40898667 -409.7358 0 212700 -409.7358 -409.7358 6.9305306e-05 0.0029386217 -0.0030367943 0.00030608856 -409.7358 0 212726 -409.7358 -409.7358 -0.0015020075 -0.0027965131 -0.0023655827 0.00065607333 -409.7358 0 Loop time of 0.536009 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 = -409.733369326 -409.735797773 -409.735797773 Force two-norm initial, final = 0.711435 3.19701e-06 Force max component initial, final = 0.598497 2.39843e-06 Final line search alpha, max atom move = 1 2.39843e-06 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44627 | 0.44627 | 0.44627 | 0.0 | 83.26 Neigh | 0.027673 | 0.027673 | 0.027673 | 0.0 | 5.16 Comm | 0.015834 | 0.015834 | 0.015834 | 0.0 | 2.95 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.09 Other | | 0.04566 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22984 ave 22984 max 22984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22984 Ave neighs/atom = 198.138 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 : 212726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212726 -409.68262 -409.68262 66.118223 -283.64716 -96.68472 578.68655 -409.68262 0 212800 -409.68424 -409.68424 -5.9192873 -8.1424549 -4.485763 -5.1296441 -409.68424 0 212900 -409.68425 -409.68425 4.6523846 3.1074151 4.9449494 5.9047893 -409.68425 0 213000 -409.68425 -409.68425 -0.52663668 -0.59417537 -0.53954804 -0.44618664 -409.68425 0 213100 -409.68425 -409.68425 -0.020153516 -0.017529938 -0.021072323 -0.021858287 -409.68425 0 213200 -409.68425 -409.68425 -0.001942339 -0.0020195348 -0.0017435273 -0.0020639548 -409.68425 0 213300 -409.68425 -409.68425 -1.6209817e-06 -2.2724363e-06 -2.6146371e-06 2.4128232e-08 -409.68425 0 213400 -409.68425 -409.68425 -5.0594978e-10 -1.1464901e-08 1.9230287e-08 -9.2832351e-09 -409.68425 0 213404 -409.68425 -409.68425 -2.1337713e-08 -2.4946764e-08 -1.396212e-08 -2.5104255e-08 -409.68425 0 Loop time of 0.827729 on 1 procs for 678 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.682617716 -409.684251093 -409.684251093 Force two-norm initial, final = 0.584634 3.58789e-11 Force max component initial, final = 0.496209 2.15231e-11 Final line search alpha, max atom move = 1 2.15231e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70989 | 0.70989 | 0.70989 | 0.0 | 85.76 Neigh | 0.022682 | 0.022682 | 0.022682 | 0.0 | 2.74 Comm | 0.023358 | 0.023358 | 0.023358 | 0.0 | 2.82 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.09 Other | | 0.07092 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22992 ave 22992 max 22992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22992 Ave neighs/atom = 198.207 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 : 213404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213404 -409.64395 -409.64395 51.958609 -207.98969 -79.498957 443.36447 -409.64395 0 213500 -409.64489 -409.64489 4.1102413 4.9534099 4.5085143 2.8687997 -409.64489 0 213600 -409.6449 -409.6449 1.8507239 2.7556271 1.6738074 1.1227373 -409.6449 0 213700 -409.6449 -409.6449 0.4382974 0.79700975 0.59127836 -0.073395928 -409.6449 0 213800 -409.6449 -409.6449 0.17469929 0.18679839 0.700265 -0.36296552 -409.6449 0 213900 -409.6449 -409.6449 0.0042394666 0.003376333 0.003386314 0.0059557528 -409.6449 0 214000 -409.6449 -409.6449 0.0021280949 0.0040063137 -0.00099737569 0.0033753468 -409.6449 0 214100 -409.6449 -409.6449 2.0875546e-05 7.4258637e-05 -5.885471e-05 4.722271e-05 -409.6449 0 214103 -409.6449 -409.6449 -5.3316374e-06 -4.0696783e-06 -4.2849003e-06 -7.6403335e-06 -409.6449 0 Loop time of 0.872165 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 = -409.64394614 -409.644897944 -409.644897944 Force two-norm initial, final = 0.445197 1.70776e-08 Force max component initial, final = 0.38021 6.55131e-09 Final line search alpha, max atom move = 1 6.55131e-09 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73489 | 0.73489 | 0.73489 | 0.0 | 84.26 Neigh | 0.037665 | 0.037665 | 0.037665 | 0.0 | 4.32 Comm | 0.025254 | 0.025254 | 0.025254 | 0.0 | 2.90 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.08 Other | | 0.07345 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23020 ave 23020 max 23020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23020 Ave neighs/atom = 198.448 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 : 214103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214103 -409.61773 -409.61773 35.241774 -129.99053 -64.277394 299.99324 -409.61773 0 214200 -409.61816 -409.61816 -2.7691651 -8.581639 1.6964187 -1.4222749 -409.61816 0 214300 -409.61816 -409.61816 -0.214246 -1.8341132 -0.20727188 1.3986471 -409.61816 0 214400 -409.61816 -409.61816 0.017826109 0.056846843 -0.080484583 0.077116067 -409.61816 0 214500 -409.61816 -409.61816 -0.0026903178 -0.0024877407 -0.0032036937 -0.0023795189 -409.61816 0 214600 -409.61816 -409.61816 -2.4193083e-05 -2.9341117e-05 -1.2610973e-05 -3.0627161e-05 -409.61816 0 214700 -409.61816 -409.61816 -6.4580809e-08 -6.3051047e-07 5.2692051e-07 -9.0152472e-08 -409.61816 0 214766 -409.61816 -409.61816 -1.3246256e-08 -6.1901721e-09 -4.5552858e-09 -2.8993311e-08 -409.61816 0 Loop time of 0.858443 on 1 procs for 663 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.617725426 -409.618164089 -409.618164089 Force two-norm initial, final = 0.299265 2.6595e-11 Force max component initial, final = 0.25728 2.48635e-11 Final line search alpha, max atom move = 1 2.48635e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73974 | 0.73974 | 0.73974 | 0.0 | 86.17 Neigh | 0.016657 | 0.016657 | 0.016657 | 0.0 | 1.94 Comm | 0.024776 | 0.024776 | 0.024776 | 0.0 | 2.89 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.09 Other | | 0.07636 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23020 ave 23020 max 23020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23020 Ave neighs/atom = 198.448 Neighbor list builds = 29 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214766 -409.60418 -409.60418 17.390054 -50.532349 -50.316085 153.0186 -409.60418 0 214800 -409.6043 -409.6043 -1.0446671 -1.8394681 -0.05796772 -1.2365653 -409.6043 0 214900 -409.6043 -409.6043 -1.2515959 -1.6337246 -0.34823663 -1.7728265 -409.6043 0 215000 -409.6043 -409.6043 -0.035404228 -0.020151892 -0.053035127 -0.033025666 -409.6043 0 215100 -409.6043 -409.6043 -0.015733305 0.0022516392 -0.033316569 -0.016134984 -409.6043 0 215200 -409.6043 -409.6043 -8.3689523e-06 -0.0001748062 -5.530483e-07 0.0001502524 -409.6043 0 215300 -409.6043 -409.6043 1.0849202e-07 9.4023249e-08 9.7561363e-08 1.3389144e-07 -409.6043 0 215400 -409.6043 -409.6043 2.1423614e-09 1.0059099e-09 1.0056665e-09 4.4155077e-09 -409.6043 0 215459 -409.6043 -409.6043 1.3980456e-10 1.6854314e-09 2.4074963e-10 -1.5067674e-09 -409.6043 0 Loop time of 0.817984 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 = -409.604182825 -409.604303052 -409.604303052 Force two-norm initial, final = 0.152093 2.41527e-12 Force max component initial, final = 0.131238 1.4456e-12 Final line search alpha, max atom move = 1 1.4456e-12 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71576 | 0.71576 | 0.71576 | 0.0 | 87.50 Neigh | 0.0069511 | 0.0069511 | 0.0069511 | 0.0 | 0.85 Comm | 0.022645 | 0.022645 | 0.022645 | 0.0 | 2.77 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.09 Other | | 0.07173 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23024 ave 23024 max 23024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23024 Ave neighs/atom = 198.483 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 : 215459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215459 -409.60344 -409.60344 -0.42327815 29.691036 -37.020688 6.0598172 -409.60344 0 215500 -409.60345 -409.60345 0.41696928 0.43955389 0.76645427 0.044899691 -409.60345 0 215600 -409.60345 -409.60345 0.29001516 0.12598276 0.59036886 0.15369386 -409.60345 0 215700 -409.60345 -409.60345 -0.0083767521 -0.013947499 0.010637823 -0.02182058 -409.60345 0 215800 -409.60345 -409.60345 0.0018783261 -0.0070735905 0.0091743984 0.0035341703 -409.60345 0 215900 -409.60345 -409.60345 -0.00010703084 -8.7636873e-05 -0.00014796053 -8.5495121e-05 -409.60345 0 216000 -409.60345 -409.60345 -1.100172e-07 3.3945085e-06 -2.2806626e-06 -1.4438975e-06 -409.60345 0 216100 -409.60345 -409.60345 5.1586048e-09 -4.1853106e-09 3.0775659e-08 -1.1114534e-08 -409.60345 0 216200 -409.60345 -409.60345 -2.244169e-09 -2.2621282e-09 3.2262597e-09 -7.6966386e-09 -409.60345 0 216257 -409.60345 -409.60345 7.0621085e-13 -2.3064273e-11 1.056958e-09 -1.0317751e-09 -409.60345 0 Loop time of 0.935779 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 = -409.603441584 -409.603449293 -409.603449293 Force two-norm initial, final = 0.0426355 1.73519e-12 Force max component initial, final = 0.0317521 9.06566e-13 Final line search alpha, max atom move = 1 9.06566e-13 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82369 | 0.82369 | 0.82369 | 0.0 | 88.02 Neigh | 0.0035362 | 0.0035362 | 0.0035362 | 0.0 | 0.38 Comm | 0.025497 | 0.025497 | 0.025497 | 0.0 | 2.72 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.09 Other | | 0.08204 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 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 : 216257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216257 -409.61554 -409.61554 -17.14572 110.13932 -23.850361 -137.72612 -409.61554 0 216300 -409.61564 -409.61564 -1.8852975 -6.00913 -2.7586853 3.1119227 -409.61564 0 216400 -409.61564 -409.61564 0.52728216 2.8337888 0.71384044 -1.9657828 -409.61564 0 216500 -409.61564 -409.61564 0.48702629 0.35884532 0.45662916 0.64560437 -409.61564 0 216600 -409.61564 -409.61564 0.44027656 0.45044823 0.46487463 0.40550683 -409.61564 0 216700 -409.61564 -409.61564 -0.050788252 -0.059913169 -0.11616707 0.023715481 -409.61564 0 216800 -409.61564 -409.61564 -0.0031702324 -0.0041763967 -0.0029671389 -0.0023671616 -409.61564 0 216900 -409.61564 -409.61564 -5.8701917e-05 -0.00010630235 -3.6471268e-06 -6.6156273e-05 -409.61564 0 217000 -409.61564 -409.61564 -1.0592463e-08 6.5740931e-06 4.4527509e-06 -1.1058621e-05 -409.61564 0 217100 -409.61564 -409.61564 -7.3413129e-09 5.0520942e-09 -3.7115876e-09 -2.3364445e-08 -409.61564 0 217101 -409.61564 -409.61564 8.8120907e-09 1.0845962e-08 1.2175533e-08 3.414777e-09 -409.61564 0 Loop time of 1.04692 on 1 procs for 844 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.61554279 -409.615644197 -409.615644197 Force two-norm initial, final = 0.158137 1.59504e-11 Force max component initial, final = 0.118126 1.0443e-11 Final line search alpha, max atom move = 1 1.0443e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91622 | 0.91622 | 0.91622 | 0.0 | 87.52 Neigh | 0.007165 | 0.007165 | 0.007165 | 0.0 | 0.68 Comm | 0.028861 | 0.028861 | 0.028861 | 0.0 | 2.76 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.00094795 | 0.00094795 | 0.00094795 | 0.0 | 0.09 Other | | 0.09353 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22996 ave 22996 max 22996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22996 Ave neighs/atom = 198.241 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217101 -409.64045 -409.64045 -31.746633 190.37425 -10.277631 -275.33652 -409.64045 0 217200 -409.64084 -409.64084 9.1893843 9.9588144 9.6858053 7.9235333 -409.64084 0 217300 -409.64084 -409.64084 -0.49404912 -0.18197084 -0.38081288 -0.91936366 -409.64084 0 217400 -409.64084 -409.64084 -0.11964904 0.23037289 -0.078130298 -0.51118973 -409.64084 0 217500 -409.64084 -409.64084 0.00069574442 -0.001062676 0.0023951438 0.00075476547 -409.64084 0 217600 -409.64084 -409.64084 0.00012772875 8.5129568e-05 0.00011459602 0.00018346066 -409.64084 0 217700 -409.64084 -409.64084 1.9899428e-07 9.0488692e-07 -3.6910147e-08 -2.7099394e-07 -409.64084 0 217800 -409.64084 -409.64084 -1.8191862e-08 -1.8364868e-08 7.1981571e-09 -4.3408874e-08 -409.64084 0 217900 -409.64084 -409.64084 4.5965179e-08 6.6011586e-08 1.5963347e-08 5.5920604e-08 -409.64084 0 218000 -409.64084 -409.64084 1.5640353e-09 2.64712e-09 -5.3918944e-10 2.5841753e-09 -409.64084 0 218017 -409.64084 -409.64084 -5.8873628e-10 -7.5734541e-10 -1.5035037e-09 4.9464029e-10 -409.64084 0 Loop time of 1.11427 on 1 procs for 916 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.640445476 -409.640837861 -409.640837861 Force two-norm initial, final = 0.298543 1.86241e-12 Force max component initial, final = 0.236147 1.28951e-12 Final line search alpha, max atom move = 1 1.28951e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9593 | 0.9593 | 0.9593 | 0.0 | 86.09 Neigh | 0.025198 | 0.025198 | 0.025198 | 0.0 | 2.26 Comm | 0.031433 | 0.031433 | 0.031433 | 0.0 | 2.82 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.02 Modify | 0.00097394 | 0.00097394 | 0.00097394 | 0.0 | 0.09 Other | | 0.09716 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22976 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 198.069 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 : 218017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218017 -409.67801 -409.67801 -43.122886 270.01621 4.2517266 -403.63659 -409.67801 0 218100 -409.67884 -409.67884 -22.704197 -17.129906 -12.593035 -38.38965 -409.67884 0 218200 -409.67886 -409.67886 -3.9622502 0.19469672 -0.24271545 -11.838732 -409.67886 0 218300 -409.67887 -409.67887 -1.4071605 -1.1914869 -1.198702 -1.8312924 -409.67887 0 218400 -409.67887 -409.67887 -0.71726924 -3.0660833 2.4835916 -1.5693159 -409.67887 0 218500 -409.67887 -409.67887 0.018311612 0.029944292 0.042311582 -0.017321036 -409.67887 0 218600 -409.67887 -409.67887 0.0020417772 0.0028552451 0.0019559771 0.0013141095 -409.67887 0 218700 -409.67887 -409.67887 4.1787495e-05 0.00015093316 0.00013126612 -0.0001568368 -409.67887 0 218701 -409.67887 -409.67887 -0.00011167465 -0.00012548677 -0.00010443614 -0.00010510104 -409.67887 0 Loop time of 0.976512 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 = -409.678005129 -409.67886694 -409.67886694 Force two-norm initial, final = 0.433463 1.99367e-07 Force max component initial, final = 0.346168 1.07595e-07 Final line search alpha, max atom move = 1 1.07595e-07 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75058 | 0.75058 | 0.75058 | 0.0 | 76.86 Neigh | 0.11473 | 0.11473 | 0.11473 | 0.0 | 11.75 Comm | 0.031679 | 0.031679 | 0.031679 | 0.0 | 3.24 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.09 Other | | 0.07849 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23195 ave 23195 max 23195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23195 Ave neighs/atom = 199.957 Neighbor list builds = 202 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 : 218701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218701 -409.72793 -409.72793 -50.003739 348.70953 20.357038 -519.07779 -409.72793 0 218800 -409.7294 -409.7294 -1.6045112 0.23589032 -1.1809262 -3.8684976 -409.7294 0 218900 -409.72941 -409.72941 -0.036358544 0.069634072 -0.021548713 -0.15716099 -409.72941 0 219000 -409.72941 -409.72941 -0.040222994 -0.0092447469 -0.041239676 -0.07018456 -409.72941 0 219100 -409.72941 -409.72941 -0.0044328089 -0.0034031388 -0.0046318409 -0.0052634471 -409.72941 0 219200 -409.72941 -409.72941 1.3881291e-07 1.9315588e-07 2.6950876e-06 -2.4718047e-06 -409.72941 0 219300 -409.72941 -409.72941 -5.6758208e-10 -5.3086367e-08 3.622189e-08 1.5161731e-08 -409.72941 0 219400 -409.72941 -409.72941 -5.0037763e-09 -3.1454629e-09 -8.4214746e-10 -1.1023718e-08 -409.72941 0 219500 -409.72941 -409.72941 -4.9824329e-09 -2.2291923e-09 -9.776501e-09 -2.9416053e-09 -409.72941 0 219600 -409.72941 -409.72941 -2.2156253e-09 -4.6599299e-09 1.4317883e-09 -3.4187342e-09 -409.72941 0 219680 -409.72941 -409.72941 -8.8598672e-10 -4.9268853e-10 -9.502097e-10 -1.2150619e-09 -409.72941 0 Loop time of 1.20202 on 1 procs for 979 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.72792807 -409.729406222 -409.729406222 Force two-norm initial, final = 0.558842 1.69063e-12 Force max component initial, final = 0.445142 1.04214e-12 Final line search alpha, max atom move = 1 1.04214e-12 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0252 | 1.0252 | 1.0252 | 0.0 | 85.29 Neigh | 0.037037 | 0.037037 | 0.037037 | 0.0 | 3.08 Comm | 0.034545 | 0.034545 | 0.034545 | 0.0 | 2.87 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.0010881 | 0.0010881 | 0.0010881 | 0.0 | 0.09 Other | | 0.104 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22984 ave 22984 max 22984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22984 Ave neighs/atom = 198.138 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 : 219680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219680 -409.78968 -409.78968 -59.284175 414.70722 37.255046 -629.81479 -409.78968 0 219700 -409.79166 -409.79166 -133.57036 -57.717166 -182.25105 -160.74287 -409.79166 0 219800 -409.79188 -409.79188 -16.469381 -21.107604 -20.368316 -7.9322216 -409.79188 0 219900 -409.79189 -409.79189 -4.6683124 -6.7134006 -7.6182274 0.32669066 -409.79189 0 220000 -409.79189 -409.79189 2.9762932 2.0456269 1.8695592 5.0136935 -409.79189 0 220100 -409.79189 -409.79189 0.14140196 0.11982106 0.18477744 0.11960738 -409.79189 0 220200 -409.79189 -409.79189 0.088568169 0.087276871 0.10856306 0.069864575 -409.79189 0 220300 -409.79189 -409.79189 0.014916414 0.0091419941 -0.013789937 0.049397185 -409.79189 0 220400 -409.79189 -409.79189 0.03177158 -0.03289622 -0.0040759604 0.13228692 -409.79189 0 220500 -409.79189 -409.79189 0.045673985 0.036220823 0.006992754 0.093808378 -409.79189 0 220561 -409.79189 -409.79189 -0.030178591 -0.024754853 -0.026304131 -0.039476788 -409.79189 0 Loop time of 1.14183 on 1 procs for 881 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.789677944 -409.791891749 -409.791891749 Force two-norm initial, final = 0.674659 5.47798e-05 Force max component initial, final = 0.540058 3.38571e-05 Final line search alpha, max atom move = 1 3.38571e-05 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91403 | 0.91403 | 0.91403 | 0.0 | 80.05 Neigh | 0.098526 | 0.098526 | 0.098526 | 0.0 | 8.63 Comm | 0.035463 | 0.035463 | 0.035463 | 0.0 | 3.11 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 0.08 Other | | 0.09263 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22992 ave 22992 max 22992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22992 Ave neighs/atom = 198.207 Neighbor list builds = 175 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220561 -409.86191 -409.86191 -88.431465 439.88655 52.427734 -757.60868 -409.86191 0 220600 -409.86493 -409.86493 -7.4863511 -8.2645808 -2.6919433 -11.502529 -409.86493 0 220700 -409.86502 -409.86502 -22.244895 -30.152837 -27.367334 -9.2145131 -409.86502 0 220800 -409.86503 -409.86503 -0.78359918 -1.6769717 -1.9808568 1.307031 -409.86503 0 220900 -409.86503 -409.86503 -0.017942519 0.75496118 0.83781175 -1.6466005 -409.86503 0 221000 -409.86503 -409.86503 -0.10646858 -0.025896651 -0.2264264 -0.067082696 -409.86503 0 221100 -409.86503 -409.86503 0.0048303249 -0.012706433 0.085569141 -0.058371732 -409.86503 0 221200 -409.86503 -409.86503 0.041353871 0.033328307 0.046582304 0.044151004 -409.86503 0 221300 -409.86503 -409.86503 -0.023604591 -0.020115026 -0.023334765 -0.027363982 -409.86503 0 221317 -409.86503 -409.86503 0.0029456622 0.003222509 0.0060537012 -0.00043922371 -409.86503 0 Loop time of 1.03835 on 1 procs for 756 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.861906081 -409.865033591 -409.865033591 Force two-norm initial, final = 0.784324 8.1213e-06 Force max component initial, final = 0.649573 5.19017e-06 Final line search alpha, max atom move = 1 5.19017e-06 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80951 | 0.80951 | 0.80951 | 0.0 | 77.96 Neigh | 0.10946 | 0.10946 | 0.10946 | 0.0 | 10.54 Comm | 0.03335 | 0.03335 | 0.03335 | 0.0 | 3.21 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00088024 | 0.00088024 | 0.00088024 | 0.0 | 0.08 Other | | 0.08497 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22784 ave 22784 max 22784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22784 Ave neighs/atom = 196.414 Neighbor list builds = 196 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221317 -409.94286 -409.94286 -118.86774 445.27703 70.642476 -872.52272 -409.94286 0 221400 -409.94686 -409.94686 -7.7435601 9.9012543 -20.589401 -12.542534 -409.94686 0 221500 -409.94688 -409.94688 0.22114534 -0.73242056 0.71092761 0.68492897 -409.94688 0 221600 -409.94688 -409.94688 0.93963227 3.0894973 2.7307486 -3.0013492 -409.94688 0 221700 -409.94688 -409.94688 -1.0417309 -0.63427638 -1.9784987 -0.51241773 -409.94688 0 221800 -409.94688 -409.94688 -0.0012268324 0.0008886939 -0.003336638 -0.001232553 -409.94688 0 221900 -409.94688 -409.94688 -1.954406e-05 -1.7706156e-05 -1.8921879e-05 -2.2004144e-05 -409.94688 0 222000 -409.94688 -409.94688 -1.2035995e-06 -2.1449431e-06 -4.3232793e-07 -1.0335275e-06 -409.94688 0 222100 -409.94688 -409.94688 -6.139793e-09 -8.2109244e-09 3.0994693e-08 -4.1203147e-08 -409.94688 0 222174 -409.94688 -409.94688 -1.2044837e-08 -9.8437724e-09 -1.3479321e-08 -1.2811418e-08 -409.94688 0 Loop time of 1.02602 on 1 procs for 857 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.942858002 -409.946875673 -409.946875673 Force two-norm initial, final = 0.877592 1.9162e-11 Force max component initial, final = 0.747999 1.15547e-11 Final line search alpha, max atom move = 1 1.15547e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87731 | 0.87731 | 0.87731 | 0.0 | 85.51 Neigh | 0.02814 | 0.02814 | 0.02814 | 0.0 | 2.74 Comm | 0.03012 | 0.03012 | 0.03012 | 0.0 | 2.94 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.09 Other | | 0.08939 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22785 ave 22785 max 22785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22785 Ave neighs/atom = 196.422 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 : 222174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222174 -410.02977 -410.02977 -204.12168 328.97273 77.97116 -1019.3089 -410.02977 0 222200 -410.03455 -410.03455 -7.3119698 -14.393965 7.9833108 -15.525255 -410.03455 0 222300 -410.03493 -410.03493 3.52602 6.1199938 4.5863235 -0.12825723 -410.03493 0 222400 -410.03494 -410.03494 0.23179107 0.68066014 -0.027272721 0.041985787 -410.03494 0 222500 -410.03494 -410.03494 1.4502469 1.0942154 2.340601 0.91592444 -410.03494 0 222600 -410.03494 -410.03494 0.014383618 -0.039940258 -0.050430561 0.13352167 -410.03494 0 222700 -410.03494 -410.03494 0.00021431839 -0.0079085978 -0.0075307802 0.016082333 -410.03494 0 222800 -410.03494 -410.03494 0.0020561263 0.0016023878 0.0022385124 0.0023274786 -410.03494 0 222900 -410.03494 -410.03494 1.675251e-05 1.7792518e-05 2.3680358e-05 8.7846535e-06 -410.03494 0 223000 -410.03494 -410.03494 3.0898577e-09 7.6388181e-09 8.5207699e-09 -6.890015e-09 -410.03494 0 223100 -410.03494 -410.03494 -1.6159343e-09 -2.9340568e-09 -4.4738192e-09 2.5600731e-09 -410.03494 0 223111 -410.03494 -410.03494 -6.5633549e-10 -1.521435e-09 -6.1631067e-10 1.6873917e-10 -410.03494 0 Loop time of 1.21602 on 1 procs for 937 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.029769506 -410.034937071 -410.034937071 Force two-norm initial, final = 0.960083 1.83388e-12 Force max component initial, final = 0.8737 1.30344e-12 Final line search alpha, max atom move = 1 1.30344e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98696 | 0.98696 | 0.98696 | 0.0 | 81.16 Neigh | 0.088724 | 0.088724 | 0.088724 | 0.0 | 7.30 Comm | 0.037446 | 0.037446 | 0.037446 | 0.0 | 3.08 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.02 Modify | 0.0010574 | 0.0010574 | 0.0010574 | 0.0 | 0.09 Other | | 0.1016 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23020 ave 23020 max 23020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23020 Ave neighs/atom = 198.448 Neighbor list builds = 159 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 : 223111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223111 -410.12021 -410.12021 -306.95705 148.22693 85.704208 -1154.8023 -410.12021 0 223200 -410.12633 -410.12633 -15.278401 -16.617941 -5.5950758 -23.622185 -410.12633 0 223300 -410.12637 -410.12637 -16.520937 -24.150995 -2.000274 -23.411542 -410.12637 0 223400 -410.1264 -410.1264 1.438003 -3.1158215 1.9689124 5.4609182 -410.1264 0 223500 -410.1264 -410.1264 0.084426465 -0.031915798 0.19167637 0.093518822 -410.1264 0 223600 -410.1264 -410.1264 0.12339218 0.18542067 0.29978235 -0.11502648 -410.1264 0 223700 -410.1264 -410.1264 0.054403387 0.12407936 -0.029264996 0.068395795 -410.1264 0 223800 -410.1264 -410.1264 0.15170585 0.094417355 0.04923875 0.31146144 -410.1264 0 223900 -410.1264 -410.1264 0.0017104414 0.0083015817 -0.00011369334 -0.0030565641 -410.1264 0 224000 -410.1264 -410.1264 -5.4857369e-06 5.8001992e-05 -1.5184853e-05 -5.927435e-05 -410.1264 0 224100 -410.1264 -410.1264 -9.3467549e-07 -8.1187834e-07 -2.3612637e-07 -1.7560218e-06 -410.1264 0 224174 -410.1264 -410.1264 -2.7202716e-08 -8.2397076e-09 -5.9623718e-08 -1.3744724e-08 -410.1264 0 Loop time of 1.33822 on 1 procs for 1063 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.120211771 -410.126404459 -410.126404459 Force two-norm initial, final = 1.04202 7.48621e-11 Force max component initial, final = 0.989607 5.10775e-11 Final line search alpha, max atom move = 1 5.10775e-11 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1213 | 1.1213 | 1.1213 | 0.0 | 83.79 Neigh | 0.061632 | 0.061632 | 0.061632 | 0.0 | 4.61 Comm | 0.039305 | 0.039305 | 0.039305 | 0.0 | 2.94 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.0012329 | 0.0012329 | 0.0012329 | 0.0 | 0.09 Other | | 0.1145 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22792 ave 22792 max 22792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22792 Ave neighs/atom = 196.483 Neighbor list builds = 112 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224174 -410.21263 -410.21263 -367.57603 -19.081711 114.38441 -1198.0308 -410.21263 0 224200 -410.21879 -410.21879 50.947413 70.434649 -5.475637 87.883228 -410.21879 0 224300 -410.21919 -410.21919 6.6383203 -8.0628183 14.750136 13.227644 -410.21919 0 224400 -410.2192 -410.2192 -2.583694 -3.7304937 -1.2741636 -2.7464248 -410.2192 0 224500 -410.2192 -410.2192 2.4268624 -0.44030301 3.2181718 4.5027185 -410.2192 0 224600 -410.2192 -410.2192 -0.18923232 -0.0489918 -0.12894114 -0.38976403 -410.2192 0 224700 -410.2192 -410.2192 -0.0042843961 0.01624235 -0.027161665 -0.0019338736 -410.2192 0 224800 -410.2192 -410.2192 -0.00097499643 0.00047962541 -0.0028748449 -0.00052976977 -410.2192 0 224900 -410.2192 -410.2192 3.4340208e-06 -0.00011350384 -0.00010674158 0.00023054749 -410.2192 0 225000 -410.2192 -410.2192 1.7213081e-07 1.6533551e-07 2.0199436e-07 1.4906255e-07 -410.2192 0 225100 -410.2192 -410.2192 -3.9333629e-09 -3.5067631e-09 -6.6221598e-09 -1.6711657e-09 -410.2192 0 225200 -410.2192 -410.2192 2.1864977e-10 -2.1772937e-09 5.71628e-10 2.261615e-09 -410.2192 0 225240 -410.2192 -410.2192 8.0540797e-10 2.8028504e-09 -2.1909328e-09 1.8043062e-09 -410.2192 0 Loop time of 1.34202 on 1 procs for 1066 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.212634221 -410.219203587 -410.219203587 Force two-norm initial, final = 1.0728 3.63619e-12 Force max component initial, final = 1.02633 2.40005e-12 Final line search alpha, max atom move = 1 2.40005e-12 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1413 | 1.1413 | 1.1413 | 0.0 | 85.05 Neigh | 0.041361 | 0.041361 | 0.041361 | 0.0 | 3.08 Comm | 0.039332 | 0.039332 | 0.039332 | 0.0 | 2.93 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.02 Modify | 0.001241 | 0.001241 | 0.001241 | 0.0 | 0.09 Other | | 0.1185 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22808 ave 22808 max 22808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22808 Ave neighs/atom = 196.621 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225240 -410.30354 -410.30354 -383.95557 -167.27966 145.89169 -1130.4787 -410.30354 0 225300 -410.3093 -410.3093 -2.2836559 4.5020811 -9.2502489 -2.1028 -410.3093 0 225400 -410.30941 -410.30941 -0.47874745 -1.7926895 2.6045244 -2.2480773 -410.30941 0 225500 -410.30941 -410.30941 -0.22490759 -0.38108606 -1.2461318 0.95249512 -410.30941 0 225600 -410.30941 -410.30941 -0.47047756 -0.71536583 -0.2532407 -0.44282615 -410.30941 0 225700 -410.30941 -410.30941 -0.0079822642 0.041264035 -0.077906582 0.012695755 -410.30941 0 225779 -410.30941 -410.30941 3.6934421e-05 0.0028815615 -2.8352578e-05 -0.0027424057 -410.30941 0 Loop time of 0.694776 on 1 procs for 539 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.30354031 -410.309411791 -410.309411791 Force two-norm initial, final = 1.02626 4.16531e-06 Force max component initial, final = 0.968108 2.4668e-06 Final line search alpha, max atom move = 1 2.4668e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58167 | 0.58167 | 0.58167 | 0.0 | 83.72 Neigh | 0.032351 | 0.032351 | 0.032351 | 0.0 | 4.66 Comm | 0.02041 | 0.02041 | 0.02041 | 0.0 | 2.94 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.09 Other | | 0.05964 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22820 ave 22820 max 22820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22820 Ave neighs/atom = 196.724 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225779 -410.38504 -410.38504 -366.31322 -274.23651 144.04758 -968.75073 -410.38504 0 225800 -410.38891 -410.38891 65.240714 56.912329 43.30547 95.504344 -410.38891 0 225900 -410.3894 -410.3894 -10.134132 -20.652002 -13.330259 3.5798633 -410.3894 0 226000 -410.3894 -410.3894 0.020100328 0.10056704 0.17092451 -0.21119057 -410.3894 0 226100 -410.3894 -410.3894 -0.32647129 -0.061330781 -0.57750124 -0.34058184 -410.3894 0 226200 -410.3894 -410.3894 -0.019791896 -0.046901554 0.014604418 -0.027078551 -410.3894 0 226300 -410.3894 -410.3894 -0.0057841649 -0.010569972 -0.0079432289 0.0011607056 -410.3894 0 226400 -410.3894 -410.3894 -0.0013824992 -0.0047960893 0.0020787718 -0.0014301802 -410.3894 0 226461 -410.3894 -410.3894 0.0023190359 0.0036292917 0.0035227098 -0.00019489365 -410.3894 0 Loop time of 0.848785 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 = -410.385035443 -410.389404464 -410.389404464 Force two-norm initial, final = 0.905352 5.66836e-06 Force max component initial, final = 0.829335 3.10625e-06 Final line search alpha, max atom move = 1 3.10625e-06 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72005 | 0.72005 | 0.72005 | 0.0 | 84.83 Neigh | 0.028466 | 0.028466 | 0.028466 | 0.0 | 3.35 Comm | 0.024714 | 0.024714 | 0.024714 | 0.0 | 2.91 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.10 Other | | 0.07458 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4718 ave 4718 max 4718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22824 ave 22824 max 22824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22824 Ave neighs/atom = 196.759 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 : 226461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226461 -410.44883 -410.44883 -272.02808 -287.65694 196.66988 -725.09718 -410.44883 0 226500 -410.45122 -410.45122 22.244589 28.862458 10.539115 27.332194 -410.45122 0 226600 -410.45132 -410.45132 -5.1729624 -0.26201187 -5.8053435 -9.4515318 -410.45132 0 226700 -410.45132 -410.45132 -0.21718601 0.94213428 0.36233027 -1.9560226 -410.45132 0 226800 -410.45132 -410.45132 -0.48401059 -0.5415698 -0.50941844 -0.40104353 -410.45132 0 226900 -410.45132 -410.45132 0.096229729 0.022876286 0.17257829 0.093234614 -410.45132 0 227000 -410.45132 -410.45132 0.042532852 0.041617485 0.024693723 0.061287349 -410.45132 0 227071 -410.45132 -410.45132 -0.016177346 -0.032093633 0.019196206 -0.03563461 -410.45132 0 Loop time of 0.768591 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 = -410.44882665 -410.451319571 -410.451319571 Force two-norm initial, final = 0.713947 5.87722e-05 Force max component initial, final = 0.620576 3.05016e-05 Final line search alpha, max atom move = 1 3.05016e-05 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64512 | 0.64512 | 0.64512 | 0.0 | 83.94 Neigh | 0.033419 | 0.033419 | 0.033419 | 0.0 | 4.35 Comm | 0.02262 | 0.02262 | 0.02262 | 0.0 | 2.94 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.09 Other | | 0.06661 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22840 ave 22840 max 22840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22840 Ave neighs/atom = 196.897 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 : 227071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227071 -410.48871 -410.48871 -160.40483 -305.10914 261.35612 -437.46146 -410.48871 0 227100 -410.48959 -410.48959 -42.026472 -55.827405 -84.09502 13.843009 -410.48959 0 227200 -410.48965 -410.48965 -12.891132 -15.979035 -19.383939 -3.31042 -410.48965 0 227300 -410.48967 -410.48967 -3.3446688 -5.2252842 -7.0803132 2.271591 -410.48967 0 227400 -410.48967 -410.48967 -1.1517374 -1.7993377 -2.3856348 0.72976034 -410.48967 0 227500 -410.48967 -410.48967 -1.0583619 -1.0037011 -1.2259307 -0.945454 -410.48967 0 227600 -410.48967 -410.48967 0.30814548 0.252845 1.050351 -0.37875957 -410.48967 0 227700 -410.48967 -410.48967 -0.038876495 -0.080819159 -0.21293764 0.17712732 -410.48967 0 227800 -410.48967 -410.48967 -0.088559776 0.14834119 -0.16349536 -0.25052516 -410.48967 0 227900 -410.48967 -410.48967 0.0058053362 0.025702937 -0.0028029202 -0.0054840087 -410.48967 0 228000 -410.48967 -410.48967 0.0035278949 0.0019926545 0.01823497 -0.0096439401 -410.48967 0 228037 -410.48967 -410.48967 -0.0044225237 0.0022708221 0.0023020418 -0.017840435 -410.48967 0 Loop time of 1.29271 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 = -410.488709589 -410.489668185 -410.489668185 Force two-norm initial, final = 0.521188 1.82819e-05 Force max component initial, final = 0.374332 1.52672e-05 Final line search alpha, max atom move = 1 1.52672e-05 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98663 | 0.98663 | 0.98663 | 0.0 | 76.32 Neigh | 0.16196 | 0.16196 | 0.16196 | 0.0 | 12.53 Comm | 0.042907 | 0.042907 | 0.042907 | 0.0 | 3.32 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.08 Other | | 0.1 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 Neighbor list builds = 306 Dangerous builds = 259 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228037 -410.50262 -410.50262 -46.637969 -316.53747 316.63214 -140.00858 -410.50262 0 228100 -410.50279 -410.50279 -5.3143838 -10.157027 -16.16888 10.382756 -410.50279 0 228200 -410.50279 -410.50279 -2.9213851 -4.4343793 -6.8762702 2.5464944 -410.50279 0 228300 -410.50279 -410.50279 -2.8738276 -4.368289 -6.7607702 2.5075765 -410.50279 0 228400 -410.50279 -410.50279 -2.2664673 -3.210145 -4.7107395 1.1214826 -410.50279 0 228500 -410.50279 -410.50279 1.0938095 1.649094 2.524299 -0.89196444 -410.50279 0 228600 -410.50279 -410.50279 0.97011291 1.3680513 2.1356 -0.59331266 -410.50279 0 228700 -410.50279 -410.50279 0.050709466 0.12791341 0.23690396 -0.21268898 -410.50279 0 228800 -410.50279 -410.50279 0.0051851199 0.01600828 -0.0085953745 0.0081424537 -410.50279 0 228900 -410.50279 -410.50279 0.0079790601 0.0010814586 0.018801907 0.0040538148 -410.50279 0 229000 -410.50279 -410.50279 0.011761377 0.0257575 0.010340055 -0.00081342353 -410.50279 0 229100 -410.50279 -410.50279 0.013071014 0.026004784 -0.016308375 0.029516632 -410.50279 0 229137 -410.50279 -410.50279 0.00035504027 0.00040106695 0.00051966586 0.000144388 -410.50279 0 Loop time of 1.39353 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 = -410.502619721 -410.502794782 -410.502794782 Force two-norm initial, final = 0.403424 2.08406e-06 Force max component initial, final = 0.270911 5.32069e-07 Final line search alpha, max atom move = 1 5.32069e-07 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1782 | 1.1782 | 1.1782 | 0.0 | 84.55 Neigh | 0.050781 | 0.050781 | 0.050781 | 0.0 | 3.64 Comm | 0.040542 | 0.040542 | 0.040542 | 0.0 | 2.91 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.02 Modify | 0.0012951 | 0.0012951 | 0.0012951 | 0.0 | 0.09 Other | | 0.1225 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22656 ave 22656 max 22656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22656 Ave neighs/atom = 195.31 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 : 229137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229137 -410.493 -410.493 54.564385 -322.66959 356.43424 129.92851 -410.493 0 229200 -410.49319 -410.49319 4.2354676 4.6305068 4.4736931 3.6022028 -410.49319 0 229300 -410.4932 -410.4932 -0.82902375 -0.48017156 -0.98112873 -1.025771 -410.4932 0 229400 -410.4932 -410.4932 -0.79305705 -0.54743639 -1.2664042 -0.56533056 -410.4932 0 229500 -410.4932 -410.4932 -0.0072604882 -0.01095262 -0.0019508896 -0.0088779556 -410.4932 0 229600 -410.4932 -410.4932 0.013613769 0.015936735 0.019051484 0.0058530878 -410.4932 0 229700 -410.4932 -410.4932 0.00047962792 5.7655444e-05 0.0011392737 0.0002419546 -410.4932 0 229800 -410.4932 -410.4932 -2.1229657e-05 -1.4900364e-05 -4.2820295e-05 -5.9683112e-06 -410.4932 0 229900 -410.4932 -410.4932 -4.0498472e-07 -2.0199014e-06 9.5532881e-07 -1.5038156e-07 -410.4932 0 230000 -410.4932 -410.4932 1.8358903e-08 2.6125247e-08 1.2947226e-08 1.6004237e-08 -410.4932 0 230004 -410.4932 -410.4932 -6.3557149e-10 1.0575318e-08 -8.1948679e-09 -4.2871648e-09 -410.4932 0 Loop time of 1.05613 on 1 procs for 867 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.493001836 -410.49319642 -410.49319642 Force two-norm initial, final = 0.428213 1.62214e-11 Force max component initial, final = 0.304947 9.05072e-12 Final line search alpha, max atom move = 1 9.05072e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92288 | 0.92288 | 0.92288 | 0.0 | 87.38 Neigh | 0.0080156 | 0.0080156 | 0.0080156 | 0.0 | 0.76 Comm | 0.029419 | 0.029419 | 0.029419 | 0.0 | 2.79 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.02 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.09 Other | | 0.09464 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22656 ave 22656 max 22656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22656 Ave neighs/atom = 195.31 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230004 -410.45714 -410.45714 138.40311 27.028231 -21.29322 409.47432 -410.45714 0 230100 -410.45789 -410.45789 1.0271205 0.72805828 1.408468 0.94483533 -410.45789 0 230200 -410.45789 -410.45789 0.69906891 1.6657068 1.0714635 -0.63996359 -410.45789 0 230300 -410.45789 -410.45789 -0.087037628 -0.31124017 -0.12273069 0.17285798 -410.45789 0 230400 -410.45789 -410.45789 -0.048226538 0.03320969 -0.10298738 -0.074901926 -410.45789 0 230446 -410.45789 -410.45789 0.0018179468 0.0029013978 -0.0042218698 0.0067743125 -410.45789 0 Loop time of 0.536462 on 1 procs for 442 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.457135902 -410.45789159 -410.45789159 Force two-norm initial, final = 0.367969 9.69011e-06 Force max component initial, final = 0.350336 5.79542e-06 Final line search alpha, max atom move = 1 5.79542e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.456 | 0.456 | 0.456 | 0.0 | 85.00 Neigh | 0.017926 | 0.017926 | 0.017926 | 0.0 | 3.34 Comm | 0.015543 | 0.015543 | 0.015543 | 0.0 | 2.90 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.09 Other | | 0.04642 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22656 ave 22656 max 22656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22656 Ave neighs/atom = 195.31 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 : 230446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230446 -410.42383 -410.42383 122.07653 -393.07641 354.53174 404.77425 -410.42383 0 230500 -410.4247 -410.4247 -9.5685634 -5.4038085 -12.807227 -10.494655 -410.4247 0 230600 -410.42471 -410.42471 0.099881804 -1.2429373 3.8545408 -2.3119581 -410.42471 0 230700 -410.42471 -410.42471 0.027041213 0.045334257 0.033262721 0.0025266618 -410.42471 0 230800 -410.42471 -410.42471 0.00038126063 0.00042717736 0.00062728474 8.9319801e-05 -410.42471 0 230900 -410.42471 -410.42471 -0.0055653165 -0.0042118915 -0.016983154 0.0044990959 -410.42471 0 230930 -410.42471 -410.42471 -0.003032712 -0.0014864601 -0.0039458547 -0.0036658212 -410.42471 0 Loop time of 0.610574 on 1 procs for 484 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.423832027 -410.424711467 -410.424711467 Force two-norm initial, final = 0.581042 4.86003e-06 Force max component initial, final = 0.346344 3.37561e-06 Final line search alpha, max atom move = 1 3.37561e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52092 | 0.52092 | 0.52092 | 0.0 | 85.32 Neigh | 0.018328 | 0.018328 | 0.018328 | 0.0 | 3.00 Comm | 0.017463 | 0.017463 | 0.017463 | 0.0 | 2.86 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.09 Other | | 0.05322 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230930 -410.37963 -410.37963 171.43962 -377.05729 359.05452 532.32164 -410.37963 0 231000 -410.38098 -410.38098 10.668058 23.779698 8.1807256 0.043750503 -410.38098 0 231100 -410.38099 -410.38099 0.34881109 0.55069786 -0.08524841 0.58098382 -410.38099 0 231200 -410.38099 -410.38099 -0.018136307 -0.12890728 -0.065331219 0.13982958 -410.38099 0 231244 -410.38099 -410.38099 -0.0083325447 0.0026732066 0.00031169226 -0.027982533 -410.38099 0 Loop time of 0.400102 on 1 procs for 314 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.379634111 -410.380992006 -410.380992006 Force two-norm initial, final = 0.652914 2.62195e-05 Force max component initial, final = 0.455516 2.39425e-05 Final line search alpha, max atom move = 1 2.39425e-05 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33584 | 0.33584 | 0.33584 | 0.0 | 83.94 Neigh | 0.018074 | 0.018074 | 0.018074 | 0.0 | 4.52 Comm | 0.011755 | 0.011755 | 0.011755 | 0.0 | 2.94 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.09 Other | | 0.03402 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231244 -410.33168 -410.33168 209.76121 -315.41487 351.25746 593.44105 -410.33168 0 231300 -410.33321 -410.33321 -19.754676 -10.464038 -29.252223 -19.547768 -410.33321 0 231400 -410.33325 -410.33325 2.6186427 2.8816686 3.8194601 1.1547994 -410.33325 0 231500 -410.33325 -410.33325 -0.63321953 -1.7588076 -1.2709159 1.1300649 -410.33325 0 231600 -410.33325 -410.33325 1.10867 -3.6558864 0.18819797 6.7936983 -410.33325 0 231700 -410.33325 -410.33325 -0.051575033 -0.65368499 0.2553382 0.2436217 -410.33325 0 231800 -410.33325 -410.33325 -0.010149941 -0.0032916211 -0.012047812 -0.01511039 -410.33325 0 231900 -410.33325 -410.33325 -0.00099123495 -0.00048213355 -0.0022807032 -0.00021086809 -410.33325 0 232000 -410.33325 -410.33325 3.7323181e-06 3.7422343e-06 3.720113e-06 3.7346068e-06 -410.33325 0 232011 -410.33325 -410.33325 1.3297633e-06 1.3444318e-06 1.3591506e-06 1.2857074e-06 -410.33325 0 Loop time of 0.969141 on 1 procs for 767 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.331679198 -410.333246887 -410.333246887 Force two-norm initial, final = 0.667029 1.98119e-09 Force max component initial, final = 0.507876 1.16311e-09 Final line search alpha, max atom move = 1 1.16311e-09 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82518 | 0.82518 | 0.82518 | 0.0 | 85.15 Neigh | 0.030582 | 0.030582 | 0.030582 | 0.0 | 3.16 Comm | 0.028056 | 0.028056 | 0.028056 | 0.0 | 2.89 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.09 Other | | 0.08429 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22864 ave 22864 max 22864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22864 Ave neighs/atom = 197.103 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 : 232011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232011 -410.28553 -410.28553 232.3 -234.36694 335.18858 596.07837 -410.28553 0 232100 -410.28701 -410.28701 -1.5368131 -3.9061827 1.0509883 -1.7552451 -410.28701 0 232200 -410.28702 -410.28702 0.25044935 0.45978875 -0.024607676 0.31616697 -410.28702 0 232300 -410.28702 -410.28702 -0.16073659 -0.15736425 -0.055089503 -0.26975601 -410.28702 0 232400 -410.28702 -410.28702 -0.03752391 0.13260026 -0.22310696 -0.022065035 -410.28702 0 232500 -410.28702 -410.28702 -0.096754687 -0.085135661 -0.058998749 -0.14612965 -410.28702 0 232600 -410.28702 -410.28702 0.074827781 0.054329224 0.11253178 0.057622341 -410.28702 0 232615 -410.28702 -410.28702 0.01186537 0.035508244 -0.0038571999 0.0039450653 -410.28702 0 Loop time of 0.753432 on 1 procs for 604 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 = -410.285527682 -410.287017478 -410.287017478 Force two-norm initial, final = 0.636505 3.3064e-05 Force max component initial, final = 0.510207 3.04053e-05 Final line search alpha, max atom move = 1 3.04053e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64567 | 0.64567 | 0.64567 | 0.0 | 85.70 Neigh | 0.020169 | 0.020169 | 0.020169 | 0.0 | 2.68 Comm | 0.021363 | 0.021363 | 0.021363 | 0.0 | 2.84 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.08 Other | | 0.06545 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22856 ave 22856 max 22856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22856 Ave neighs/atom = 197.034 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 : 232615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232615 -410.24556 -410.24556 222.66558 -173.34209 294.44176 546.89707 -410.24556 0 232700 -410.24674 -410.24674 -0.037849981 0.94617154 -1.633334 0.57361254 -410.24674 0 232800 -410.24674 -410.24674 -0.43596498 -1.6066158 0.59084673 -0.29212581 -410.24674 0 232900 -410.24674 -410.24674 0.027963547 0.14326689 0.068577334 -0.12795358 -410.24674 0 233000 -410.24674 -410.24674 -0.010353166 -0.045231844 0.021392108 -0.0072197641 -410.24674 0 233061 -410.24674 -410.24674 -0.0093221057 -0.012233205 -0.0048730922 -0.010860019 -410.24674 0 Loop time of 0.549946 on 1 procs for 446 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.245557463 -410.246740256 -410.246740256 Force two-norm initial, final = 0.567137 1.82771e-05 Force max component initial, final = 0.468191 1.04764e-05 Final line search alpha, max atom move = 1 1.04764e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47182 | 0.47182 | 0.47182 | 0.0 | 85.79 Neigh | 0.014732 | 0.014732 | 0.014732 | 0.0 | 2.68 Comm | 0.015557 | 0.015557 | 0.015557 | 0.0 | 2.83 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.09 Other | | 0.04727 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22852 ave 22852 max 22852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22852 Ave neighs/atom = 197 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 : 233061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233061 -410.2153 -410.2153 190.53272 -121.27223 230.49015 462.38026 -410.2153 0 233100 -410.21603 -410.21603 2.8149491 22.801633 -17.478334 3.1215487 -410.21603 0 233200 -410.21607 -410.21607 0.55274722 1.1637585 -0.018398844 0.51288199 -410.21607 0 233300 -410.21607 -410.21607 0.12941374 0.047787258 0.079390445 0.26106352 -410.21607 0 233400 -410.21607 -410.21607 0.022732499 0.013204325 0.027473446 0.027519726 -410.21607 0 233500 -410.21607 -410.21607 4.094276e-09 4.6021415e-07 7.336277e-07 -1.181559e-06 -410.21607 0 233600 -410.21607 -410.21607 -2.6164644e-10 1.0534534e-09 -5.185385e-09 3.3469923e-09 -410.21607 0 233636 -410.21607 -410.21607 -1.1625513e-08 -2.1004083e-08 -5.9035386e-09 -7.968916e-09 -410.21607 0 Loop time of 0.720785 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 = -410.215297284 -410.216067425 -410.216067425 Force two-norm initial, final = 0.465439 2.01727e-11 Force max component initial, final = 0.395908 1.79896e-11 Final line search alpha, max atom move = 1 1.79896e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60829 | 0.60829 | 0.60829 | 0.0 | 84.39 Neigh | 0.028907 | 0.028907 | 0.028907 | 0.0 | 4.01 Comm | 0.020828 | 0.020828 | 0.020828 | 0.0 | 2.89 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.09 Other | | 0.06198 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22860 ave 22860 max 22860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22860 Ave neighs/atom = 197.069 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 : 233636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233636 -410.19595 -410.19595 156.98472 -46.096193 168.91298 348.13737 -410.19595 0 233700 -410.19633 -410.19633 0.95933347 0.69036619 -0.01651067 2.2041449 -410.19633 0 233800 -410.19633 -410.19633 0.61862264 1.1419225 1.1288367 -0.41489132 -410.19633 0 233900 -410.19634 -410.19634 0.11631032 0.020388728 0.21018322 0.11835902 -410.19634 0 234000 -410.19634 -410.19634 0.01350553 -0.072892626 0.082484308 0.030924908 -410.19634 0 234100 -410.19634 -410.19634 5.5256012e-06 -0.00020115417 -0.00041307037 0.00063080134 -410.19634 0 234200 -410.19634 -410.19634 2.271341e-08 -9.2914734e-07 -1.2807735e-07 1.1253649e-06 -410.19634 0 234300 -410.19634 -410.19634 -7.350034e-10 1.7004891e-09 -1.744199e-08 1.3536491e-08 -410.19634 0 234400 -410.19634 -410.19634 -3.0814867e-09 -7.2538461e-09 7.3805884e-09 -9.3712024e-09 -410.19634 0 234415 -410.19634 -410.19634 -1.000993e-09 -1.19901e-09 -9.4713957e-10 -8.5682948e-10 -410.19634 0 Loop time of 0.926485 on 1 procs for 779 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.195947831 -410.196335033 -410.196335033 Force two-norm initial, final = 0.340474 1.92354e-12 Force max component initial, final = 0.298136 1.027e-12 Final line search alpha, max atom move = 1 1.027e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80155 | 0.80155 | 0.80155 | 0.0 | 86.52 Neigh | 0.017794 | 0.017794 | 0.017794 | 0.0 | 1.92 Comm | 0.026057 | 0.026057 | 0.026057 | 0.0 | 2.81 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.09 Other | | 0.08007 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22848 ave 22848 max 22848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22848 Ave neighs/atom = 196.966 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 : 234415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234415 -410.18785 -410.18785 87.096102 17.862612 69.782373 173.64332 -410.18785 0 234500 -410.18795 -410.18795 -1.2266093 -4.0694703 4.6442015 -4.2545591 -410.18795 0 234600 -410.18795 -410.18795 -0.34260206 -0.83170622 0.22165865 -0.4177586 -410.18795 0 234700 -410.18795 -410.18795 -0.41663553 0.041099898 -0.31388557 -0.97712091 -410.18795 0 234800 -410.18795 -410.18795 0.039714923 0.049807868 0.026064195 0.043272706 -410.18795 0 234900 -410.18795 -410.18795 0.10382748 0.059718569 0.16792898 0.083834895 -410.18795 0 235000 -410.18795 -410.18795 0.036197717 0.071355643 0.015884124 0.021353386 -410.18795 0 235100 -410.18795 -410.18795 0.00623396 -0.0038317468 0.011488999 0.011044628 -410.18795 0 235200 -410.18795 -410.18795 -2.6168378e-05 -0.00081790237 0.00079562255 -5.6225312e-05 -410.18795 0 235300 -410.18795 -410.18795 3.3474595e-07 6.1741445e-06 2.7356561e-06 -7.9055628e-06 -410.18795 0 235400 -410.18795 -410.18795 -3.4321042e-08 -6.2934851e-08 1.4776706e-09 -4.1505946e-08 -410.18795 0 235500 -410.18795 -410.18795 1.3862962e-09 4.9034136e-10 2.8806823e-09 7.878648e-10 -410.18795 0 235544 -410.18795 -410.18795 -1.6335371e-09 -3.1607159e-09 -1.4286433e-09 -3.1125197e-10 -410.18795 0 Loop time of 1.42136 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 = -410.187852141 -410.187948955 -410.187948955 Force two-norm initial, final = 0.163932 4.66383e-12 Force max component initial, final = 0.148723 2.70732e-12 Final line search alpha, max atom move = 1 2.70732e-12 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2387 | 1.2387 | 1.2387 | 0.0 | 87.15 Neigh | 0.014725 | 0.014725 | 0.014725 | 0.0 | 1.04 Comm | 0.039489 | 0.039489 | 0.039489 | 0.0 | 2.78 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.02 Modify | 0.0012746 | 0.0012746 | 0.0012746 | 0.0 | 0.09 Other | | 0.1269 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22828 ave 22828 max 22828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22828 Ave neighs/atom = 196.793 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235544 -410.19108 -410.19108 33.266629 89.364352 5.007164 5.4283712 -410.19108 0 235600 -410.19109 -410.19109 0.67362554 0.39173878 2.0896659 -0.46052805 -410.19109 0 235700 -410.19109 -410.19109 0.64583925 0.72358444 1.6308434 -0.41691005 -410.19109 0 235800 -410.1911 -410.1911 -0.35886917 -0.3634205 -0.45623034 -0.25695668 -410.1911 0 235900 -410.1911 -410.1911 -0.0027735926 0.057028157 0.00079202638 -0.066140961 -410.1911 0 236000 -410.1911 -410.1911 0.017717669 -0.0066785216 0.025925211 0.033906316 -410.1911 0 236100 -410.1911 -410.1911 0.00011333419 0.00011631858 0.00010002974 0.00012365424 -410.1911 0 236200 -410.1911 -410.1911 2.2706269e-06 8.2798648e-06 1.5739526e-05 -1.720751e-05 -410.1911 0 236206 -410.1911 -410.1911 8.73476e-07 1.1179404e-06 -8.7132447e-07 2.3738121e-06 -410.1911 0 Loop time of 0.796925 on 1 procs for 662 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.191080714 -410.191095212 -410.191095212 Force two-norm initial, final = 0.0783991 3.2652e-09 Force max component initial, final = 0.0765449 2.03335e-09 Final line search alpha, max atom move = 1 2.03335e-09 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70391 | 0.70391 | 0.70391 | 0.0 | 88.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021596 | 0.021596 | 0.021596 | 0.0 | 2.71 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.09 Other | | 0.07052 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22836 ave 22836 max 22836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22836 Ave neighs/atom = 196.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236206 -410.2055 -410.2055 5.3990351 187.651 -62.761055 -108.69284 -410.2055 0 236300 -410.20563 -410.20563 0.049521469 0.5052167 -0.46279655 0.10614426 -410.20563 0 236400 -410.20563 -410.20563 -0.14520558 0.079018305 -0.2033622 -0.31127284 -410.20563 0 236500 -410.20563 -410.20563 0.19349677 0.32595192 0.15427401 0.10026437 -410.20563 0 236600 -410.20563 -410.20563 0.0057852703 0.0086947918 0.0029236976 0.0057373215 -410.20563 0 236700 -410.20563 -410.20563 -0.00014151018 0.00016588036 -0.00017165017 -0.00041876073 -410.20563 0 236800 -410.20563 -410.20563 -2.9331085e-06 -2.8940395e-06 -2.7868177e-06 -3.1184684e-06 -410.20563 0 236830 -410.20563 -410.20563 -7.8759794e-08 -2.269903e-08 -1.0451393e-07 -1.0906642e-07 -410.20563 0 Loop time of 0.779963 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 = -410.205499248 -410.205625205 -410.205625205 Force two-norm initial, final = 0.198788 3.55457e-10 Force max component initial, final = 0.160736 9.34279e-11 Final line search alpha, max atom move = 1 9.34279e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68042 | 0.68042 | 0.68042 | 0.0 | 87.24 Neigh | 0.0086064 | 0.0086064 | 0.0086064 | 0.0 | 1.10 Comm | 0.021594 | 0.021594 | 0.021594 | 0.0 | 2.77 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.09 Other | | 0.06852 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22844 ave 22844 max 22844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22844 Ave neighs/atom = 196.931 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 : 236830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236830 -410.23039 -410.23039 -1.5366167 283.46058 -98.765823 -189.3046 -410.23039 0 236900 -410.23072 -410.23072 4.5570446 -1.7482947 1.3281524 14.091276 -410.23072 0 237000 -410.23073 -410.23073 2.0813834 3.0930152 2.70329 0.44784504 -410.23073 0 237100 -410.23073 -410.23073 -0.13242984 0.055348037 0.011363656 -0.46400122 -410.23073 0 237200 -410.23073 -410.23073 -0.047225418 -0.17181224 0.055006373 -0.024870393 -410.23073 0 237300 -410.23073 -410.23073 -0.0030297326 -0.0023663741 0.00028913168 -0.0070119555 -410.23073 0 237364 -410.23073 -410.23073 -0.0070907873 -0.002691674 -0.0095268145 -0.0090538733 -410.23073 0 Loop time of 0.676174 on 1 procs for 534 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.230385707 -410.230727448 -410.230727448 Force two-norm initial, final = 0.313006 1.16066e-05 Force max component initial, final = 0.242802 8.16098e-06 Final line search alpha, max atom move = 1 8.16098e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56736 | 0.56736 | 0.56736 | 0.0 | 83.91 Neigh | 0.031054 | 0.031054 | 0.031054 | 0.0 | 4.59 Comm | 0.019709 | 0.019709 | 0.019709 | 0.0 | 2.91 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.09 Other | | 0.05735 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22860 ave 22860 max 22860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22860 Ave neighs/atom = 197.069 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 : 237364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237364 -410.26447 -410.26447 -66.049126 282.30011 -179.54085 -300.90663 -410.26447 0 237400 -410.26514 -410.26514 -4.9994066 -3.947999 -3.9385305 -7.1116904 -410.26514 0 237500 -410.26516 -410.26516 -0.7889055 -0.86315097 -0.26784733 -1.2357182 -410.26516 0 237600 -410.26516 -410.26516 -1.9737956 -0.9641394 -3.0189093 -1.9383381 -410.26516 0 237700 -410.26516 -410.26516 -0.14586957 -0.13905109 -0.12877368 -0.16978395 -410.26516 0 237800 -410.26516 -410.26516 -0.014624219 0.073724954 -0.15955341 0.041955795 -410.26516 0 237900 -410.26516 -410.26516 -0.0011773021 -0.0021280269 0.00015312057 -0.001557 -410.26516 0 237973 -410.26516 -410.26516 0.0024807497 0.00057918725 0.0044313967 0.0024316653 -410.26516 0 Loop time of 0.730581 on 1 procs for 609 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.264471932 -410.265160609 -410.265160609 Force two-norm initial, final = 0.399218 4.40087e-06 Force max component initial, final = 0.25774 3.79595e-06 Final line search alpha, max atom move = 1 3.79595e-06 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62562 | 0.62562 | 0.62562 | 0.0 | 85.63 Neigh | 0.021813 | 0.021813 | 0.021813 | 0.0 | 2.99 Comm | 0.020691 | 0.020691 | 0.020691 | 0.0 | 2.83 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.09 Other | | 0.06165 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237973 -410.30415 -410.30415 -103.23107 299.5234 -223.56823 -385.64838 -410.30415 0 238000 -410.3051 -410.3051 -12.089022 7.6816408 -4.8819978 -39.066709 -410.3051 0 238100 -410.30515 -410.30515 0.30851912 -1.1193885 1.3764318 0.66851399 -410.30515 0 238200 -410.30516 -410.30516 0.22348775 0.59301763 -0.43242027 0.50986588 -410.30516 0 238300 -410.30516 -410.30516 0.013544596 -0.046774561 0.057635458 0.02977289 -410.30516 0 238400 -410.30516 -410.30516 0.004042186 0.0044822373 0.0040887257 0.003555595 -410.30516 0 238487 -410.30516 -410.30516 -9.1141596e-06 -3.9695575e-05 -6.9171815e-05 8.1524912e-05 -410.30516 0 Loop time of 0.656736 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 = -410.304152988 -410.305155272 -410.305155272 Force two-norm initial, final = 0.47625 9.94423e-08 Force max component initial, final = 0.330302 6.98306e-08 Final line search alpha, max atom move = 1 6.98306e-08 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55891 | 0.55891 | 0.55891 | 0.0 | 85.10 Neigh | 0.022069 | 0.022069 | 0.022069 | 0.0 | 3.36 Comm | 0.018697 | 0.018697 | 0.018697 | 0.0 | 2.85 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.09 Other | | 0.05637 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22868 ave 22868 max 22868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22868 Ave neighs/atom = 197.138 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 : 238487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238487 -410.34527 -410.34527 -120.3148 315.086 -240.5436 -435.48681 -410.34527 0 238500 -410.34631 -410.34631 -22.917121 -14.600093 -11.873786 -42.277485 -410.34631 0 238600 -410.34645 -410.34645 0.28971477 0.35189114 0.27127709 0.24597609 -410.34645 0 238700 -410.34645 -410.34645 -0.19029461 -0.51858508 0.0045444253 -0.056843169 -410.34645 0 238800 -410.34645 -410.34645 -0.26104804 -0.20975081 -0.45705089 -0.11634243 -410.34645 0 238900 -410.34645 -410.34645 0.0010311344 -0.0012793459 -0.00063684467 0.0050095939 -410.34645 0 239000 -410.34645 -410.34645 0.0023314658 -0.002528137 0.0035648662 0.0059576681 -410.34645 0 239100 -410.34645 -410.34645 4.7322201e-05 8.4103314e-05 8.5286498e-06 4.9334638e-05 -410.34645 0 239114 -410.34645 -410.34645 1.4368217e-06 -1.9927804e-06 2.2281617e-06 4.0750839e-06 -410.34645 0 Loop time of 0.814402 on 1 procs for 627 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.345268803 -410.346450215 -410.346450215 Force two-norm initial, final = 0.521153 7.94786e-09 Force max component initial, final = 0.372952 3.49026e-09 Final line search alpha, max atom move = 1 3.49026e-09 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69464 | 0.69464 | 0.69464 | 0.0 | 85.29 Neigh | 0.025015 | 0.025015 | 0.025015 | 0.0 | 3.07 Comm | 0.023272 | 0.023272 | 0.023272 | 0.0 | 2.86 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.09 Other | | 0.07058 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22888 ave 22888 max 22888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22888 Ave neighs/atom = 197.31 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 : 239114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239114 -410.38403 -410.38403 -133.1267 315.22104 -264.62767 -449.97346 -410.38403 0 239200 -410.38518 -410.38518 -2.6806544 -11.238058 0.89735482 2.2987397 -410.38518 0 239300 -410.38519 -410.38519 1.0104841 1.5851044 1.2815965 0.16475145 -410.38519 0 239400 -410.38519 -410.38519 0.22575078 0.06867117 0.41882315 0.18975801 -410.38519 0 239500 -410.38519 -410.38519 -0.027647302 -0.018974782 -0.038676435 -0.025290689 -410.38519 0 239550 -410.38519 -410.38519 0.0021287862 0.0091858959 0.0032167565 -0.0060162939 -410.38519 0 Loop time of 0.566586 on 1 procs for 436 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.384028076 -410.385190882 -410.385190882 Force two-norm initial, final = 0.537323 1.86737e-05 Force max component initial, final = 0.385318 7.86284e-06 Final line search alpha, max atom move = 1 7.86284e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47535 | 0.47535 | 0.47535 | 0.0 | 83.90 Neigh | 0.025723 | 0.025723 | 0.025723 | 0.0 | 4.54 Comm | 0.016525 | 0.016525 | 0.016525 | 0.0 | 2.92 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.09 Other | | 0.04841 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22664 ave 22664 max 22664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22664 Ave neighs/atom = 195.379 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 : 239550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239550 -410.41552 -410.41552 -111.58976 326.80082 -282.8195 -378.75062 -410.41552 0 239600 -410.41632 -410.41632 0.28429231 6.8641636 -0.84089706 -5.1703896 -410.41632 0 239700 -410.41634 -410.41634 -3.5522227 -4.5835481 -4.9852996 -1.0878203 -410.41634 0 239800 -410.41634 -410.41634 0.10615687 0.11714255 0.094853752 0.10647431 -410.41634 0 239900 -410.41634 -410.41634 -0.0029574578 -0.0052501903 -0.0050750673 0.0014528841 -410.41634 0 240000 -410.41634 -410.41634 0.0030573645 0.011955319 -0.0042915868 0.0015083615 -410.41634 0 240100 -410.41634 -410.41634 1.756015e-06 -2.8758266e-05 5.5825287e-05 -2.1798975e-05 -410.41634 0 240200 -410.41634 -410.41634 -2.2322562e-06 -7.4910041e-06 6.4561281e-06 -5.6618926e-06 -410.41634 0 240212 -410.41634 -410.41634 2.9984888e-06 2.274027e-06 1.1735592e-05 -5.0141529e-06 -410.41634 0 Loop time of 0.817505 on 1 procs for 662 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.415524235 -410.416339609 -410.416339609 Force two-norm initial, final = 0.50288 1.15322e-08 Force max component initial, final = 0.324294 1.00496e-08 Final line search alpha, max atom move = 1 1.00496e-08 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70009 | 0.70009 | 0.70009 | 0.0 | 85.64 Neigh | 0.023522 | 0.023522 | 0.023522 | 0.0 | 2.88 Comm | 0.023178 | 0.023178 | 0.023178 | 0.0 | 2.84 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.09 Other | | 0.06985 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22665 ave 22665 max 22665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22665 Ave neighs/atom = 195.388 Neighbor list builds = 41 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 : 240212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240212 -410.43381 -410.43381 -81.880279 267.81948 -291.5209 -221.93942 -410.43381 0 240300 -410.43415 -410.43415 -15.764311 -18.074302 -16.171462 -13.04717 -410.43415 0 240400 -410.43415 -410.43415 -0.91076464 -1.3679722 -1.0423204 -0.32200138 -410.43415 0 240500 -410.43415 -410.43415 1.081844 1.732351 0.63963313 0.873548 -410.43415 0 240600 -410.43415 -410.43415 -0.072995641 -0.055793987 -0.15289098 -0.010301957 -410.43415 0 240700 -410.43415 -410.43415 0.0006998119 0.0053750905 0.0012884696 -0.0045641244 -410.43415 0 240800 -410.43415 -410.43415 -0.00016608276 0.00031036899 -0.00044242952 -0.00036618774 -410.43415 0 240900 -410.43415 -410.43415 -5.6316396e-05 -6.3954827e-05 -6.7666355e-05 -3.7328007e-05 -410.43415 0 241000 -410.43415 -410.43415 5.2031041e-08 -8.4205825e-07 -2.6534295e-07 1.2634943e-06 -410.43415 0 241025 -410.43415 -410.43415 -5.1549609e-09 -1.1415238e-08 5.3969436e-09 -9.4465879e-09 -410.43415 0 Loop time of 0.993321 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 = -410.433808171 -410.43414771 -410.43414771 Force two-norm initial, final = 0.393799 1.14762e-10 Force max component initial, final = 0.249586 2.97036e-11 Final line search alpha, max atom move = 1 2.97036e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86273 | 0.86273 | 0.86273 | 0.0 | 86.85 Neigh | 0.015299 | 0.015299 | 0.015299 | 0.0 | 1.54 Comm | 0.027722 | 0.027722 | 0.027722 | 0.0 | 2.79 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.09 Other | | 0.08653 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22656 ave 22656 max 22656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22656 Ave neighs/atom = 195.31 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 : 241025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241025 -410.43399 -410.43399 0.23105904 279.15135 -287.22861 8.7704315 -410.43399 0 241100 -410.43407 -410.43407 5.2167304 3.103899 1.3659774 11.180315 -410.43407 0 241200 -410.43407 -410.43407 2.7191745 1.4954251 0.42051345 6.2415848 -410.43407 0 241300 -410.43407 -410.43407 1.9334703 1.126103 0.44975725 4.2245505 -410.43407 0 241400 -410.43407 -410.43407 6.0596226 4.126301 2.7354313 11.317136 -410.43407 0 241500 -410.43407 -410.43407 0.31715594 0.16417884 0.020363045 0.76692594 -410.43407 0 241600 -410.43407 -410.43407 0.50988138 0.24988847 -0.0016139076 1.2813696 -410.43407 0 241700 -410.43407 -410.43407 0.033456535 0.014212494 -0.0053765207 0.09153363 -410.43407 0 241800 -410.43407 -410.43407 -0.15849077 -0.19123001 -0.013101461 -0.27114086 -410.43407 0 241900 -410.43407 -410.43407 0.011798069 0.010690881 0.015607726 0.009095599 -410.43407 0 242000 -410.43407 -410.43407 -0.0004203896 -0.0014167014 -0.00044491093 0.00060044357 -410.43407 0 242100 -410.43407 -410.43407 1.2945594e-05 4.1693483e-05 3.7495334e-05 -4.0352036e-05 -410.43407 0 242200 -410.43407 -410.43407 8.2885279e-09 2.9763599e-07 -3.7071185e-07 9.7941445e-08 -410.43407 0 242300 -410.43407 -410.43407 9.7892916e-09 9.5408714e-09 5.3066256e-09 1.4520378e-08 -410.43407 0 242400 -410.43407 -410.43407 1.7105513e-09 1.8121257e-09 3.314175e-09 5.3531427e-12 -410.43407 0 242422 -410.43407 -410.43407 3.7237278e-09 9.5097118e-09 -3.7324387e-09 5.3939102e-09 -410.43407 0 Loop time of 1.72307 on 1 procs for 1397 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.433988029 -410.434072532 -410.434072532 Force two-norm initial, final = 0.343561 1.01446e-11 Force max component initial, final = 0.245895 8.13941e-12 Final line search alpha, max atom move = 1 8.13941e-12 Iterations, force evaluations = 1397 2794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5053 | 1.5053 | 1.5053 | 0.0 | 87.36 Neigh | 0.017204 | 0.017204 | 0.017204 | 0.0 | 1.00 Comm | 0.047333 | 0.047333 | 0.047333 | 0.0 | 2.75 Output | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.02 Modify | 0.001591 | 0.001591 | 0.001591 | 0.0 | 0.09 Other | | 0.1513 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22664 ave 22664 max 22664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22664 Ave neighs/atom = 195.379 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 : 242422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242422 -410.41202 -410.41202 63.093399 222.02824 -262.35528 229.60724 -410.41202 0 242500 -410.41238 -410.41238 2.3114896 3.0400179 3.8318431 0.062607727 -410.41238 0 242600 -410.41239 -410.41239 3.6565688 6.1168181 8.1955222 -3.3426338 -410.41239 0 242700 -410.41239 -410.41239 1.370756 2.2737997 3.029887 -1.1914185 -410.41239 0 242800 -410.41239 -410.41239 -0.059117516 -0.15591625 -0.22959823 0.20816193 -410.41239 0 242900 -410.41239 -410.41239 0.36026418 0.15530354 0.29604243 0.62944657 -410.41239 0 243000 -410.41239 -410.41239 0.0018399476 -0.010585878 0.029700009 -0.013594288 -410.41239 0 243100 -410.41239 -410.41239 -0.002063758 0.0021375861 -0.00055779893 -0.0077710613 -410.41239 0 243200 -410.41239 -410.41239 -6.2851534e-05 -0.00022553687 -2.0178373e-07 3.7184051e-05 -410.41239 0 243300 -410.41239 -410.41239 -5.7673396e-05 -8.3683e-05 -5.1855015e-05 -3.7482174e-05 -410.41239 0 243400 -410.41239 -410.41239 -4.1747822e-06 -3.7984076e-06 -6.1653433e-06 -2.5605958e-06 -410.41239 0 243500 -410.41239 -410.41239 -5.6205243e-09 -3.6748898e-07 1.9942242e-07 1.5120499e-07 -410.41239 0 243600 -410.41239 -410.41239 9.1898424e-10 -2.2046028e-09 1.8770423e-09 3.0845132e-09 -410.41239 0 243607 -410.41239 -410.41239 8.3820961e-10 -9.4487547e-10 1.4228726e-09 2.0366317e-09 -410.41239 0 Loop time of 1.47338 on 1 procs for 1185 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.412020862 -410.41238683 -410.41238683 Force two-norm initial, final = 0.361581 3.03167e-12 Force max component initial, final = 0.224602 1.74351e-12 Final line search alpha, max atom move = 1 1.74351e-12 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2679 | 1.2679 | 1.2679 | 0.0 | 86.06 Neigh | 0.036298 | 0.036298 | 0.036298 | 0.0 | 2.46 Comm | 0.041204 | 0.041204 | 0.041204 | 0.0 | 2.80 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.02 Modify | 0.0013151 | 0.0013151 | 0.0013151 | 0.0 | 0.09 Other | | 0.1264 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22752 ave 22752 max 22752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22752 Ave neighs/atom = 196.138 Neighbor list builds = 68 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243607 -410.36655 -410.36655 125.55504 129.08084 -213.66063 461.2449 -410.36655 0 243700 -410.36787 -410.36787 -3.8915925 -4.8530082 -3.2910926 -3.5306769 -410.36787 0 243800 -410.36787 -410.36787 0.55001711 0.85484762 1.5509106 -0.75570692 -410.36787 0 243900 -410.36787 -410.36787 0.22815783 -0.10831657 0.096893652 0.69589642 -410.36787 0 244000 -410.36787 -410.36787 -0.0014306128 -0.1294005 -0.0063356465 0.13144431 -410.36787 0 244100 -410.36787 -410.36787 0.0041104696 0.0084582516 0.0013225734 0.0025505837 -410.36787 0 244200 -410.36787 -410.36787 -0.0010398014 0.0066049117 -0.0089089929 -0.00081532299 -410.36787 0 244300 -410.36787 -410.36787 3.7674196e-06 7.6356059e-06 -3.6794202e-06 7.346073e-06 -410.36787 0 244400 -410.36787 -410.36787 -5.2649103e-08 -2.4027661e-08 -8.7258976e-08 -4.6660672e-08 -410.36787 0 244500 -410.36787 -410.36787 -8.2568559e-10 5.677022e-10 -3.8637362e-09 8.1897727e-10 -410.36787 0 244540 -410.36787 -410.36787 9.1719614e-10 9.5458035e-10 -1.9321031e-09 3.7291112e-09 -410.36787 0 Loop time of 1.17746 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 = -410.366551614 -410.367874279 -410.367874279 Force two-norm initial, final = 0.472893 4.45827e-12 Force max component initial, final = 0.394899 3.19235e-12 Final line search alpha, max atom move = 1 3.19235e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.017 | 1.017 | 1.017 | 0.0 | 86.37 Neigh | 0.023951 | 0.023951 | 0.023951 | 0.0 | 2.03 Comm | 0.032966 | 0.032966 | 0.032966 | 0.0 | 2.80 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.0010173 | 0.0010173 | 0.0010173 | 0.0 | 0.09 Other | | 0.1023 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 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 : 244540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244540 -410.30079 -410.30079 192.34776 50.779997 -165.85309 692.11635 -410.30079 0 244600 -410.30351 -410.30351 0.55244199 -6.4888804 -1.6671043 9.8133107 -410.30351 0 244700 -410.30358 -410.30358 5.1469289 2.1476765 4.065025 9.2280851 -410.30358 0 244800 -410.30359 -410.30359 -0.90559342 -0.40725325 -1.1785871 -1.1309399 -410.30359 0 244900 -410.30359 -410.30359 0.090617855 0.23846608 -0.015790482 0.049177966 -410.30359 0 245000 -410.30359 -410.30359 0.6480191 0.16984641 0.62804327 1.1461676 -410.30359 0 245100 -410.30359 -410.30359 -0.015962453 0.0052240115 0.012927051 -0.066038421 -410.30359 0 245200 -410.30359 -410.30359 -0.0075124285 -0.024313958 0.008352149 -0.0065754764 -410.30359 0 245236 -410.30359 -410.30359 0.03072106 0.036093192 0.014801624 0.041268364 -410.30359 0 Loop time of 0.853933 on 1 procs for 696 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.30078816 -410.303585924 -410.303585924 Force two-norm initial, final = 0.648231 4.90612e-05 Force max component initial, final = 0.592617 3.53307e-05 Final line search alpha, max atom move = 1 3.53307e-05 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7266 | 0.7266 | 0.7266 | 0.0 | 85.09 Neigh | 0.029557 | 0.029557 | 0.029557 | 0.0 | 3.46 Comm | 0.024459 | 0.024459 | 0.024459 | 0.0 | 2.86 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.09 Other | | 0.07241 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 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 : 245236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245236 -410.22233 -410.22233 209.83967 -91.112919 -145.60667 866.23859 -410.22233 0 245300 -410.22645 -410.22645 20.803955 11.330155 26.576655 24.505054 -410.22645 0 245400 -410.22649 -410.22649 1.8703537 1.5962486 2.3516738 1.6631387 -410.22649 0 245500 -410.22649 -410.22649 0.7307986 0.66529256 1.1312009 0.39590237 -410.22649 0 245600 -410.22649 -410.22649 -0.85288112 -1.5130244 0.50531726 -1.5509363 -410.22649 0 245700 -410.22649 -410.22649 0.18884223 0.010897228 0.44272601 0.11290344 -410.22649 0 245800 -410.22649 -410.22649 0.00401922 0.0013017764 0.0026325062 0.0081233774 -410.22649 0 245900 -410.22649 -410.22649 0.00065086889 0.00086225475 0.0010983273 -7.9754245e-06 -410.22649 0 246000 -410.22649 -410.22649 1.6206513e-06 -2.92336e-06 1.0130893e-05 -2.3455786e-06 -410.22649 0 246100 -410.22649 -410.22649 -1.0430104e-08 -9.5810779e-09 -1.4385712e-08 -7.3235233e-09 -410.22649 0 246194 -410.22649 -410.22649 7.7202139e-09 2.5992058e-09 1.6962288e-08 3.5991477e-09 -410.22649 0 Loop time of 1.19629 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 = -410.222327361 -410.226490224 -410.226490224 Force two-norm initial, final = 0.80147 1.51661e-11 Force max component initial, final = 0.741832 1.45299e-11 Final line search alpha, max atom move = 1 1.45299e-11 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0277 | 1.0277 | 1.0277 | 0.0 | 85.91 Neigh | 0.030304 | 0.030304 | 0.030304 | 0.0 | 2.53 Comm | 0.033933 | 0.033933 | 0.033933 | 0.0 | 2.84 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.02 Modify | 0.0010571 | 0.0010571 | 0.0010571 | 0.0 | 0.09 Other | | 0.103 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 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 : 246194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246194 -410.13762 -410.13762 220.75258 -202.1984 -142.06767 1006.5238 -410.13762 0 246200 -410.14154 -410.14154 -20.4235 7.1807666 -83.010932 14.559666 -410.14154 0 246300 -410.1428 -410.1428 2.0707011 -4.1997328 8.1678803 2.2439558 -410.1428 0 246400 -410.14281 -410.14281 0.29844345 0.25970912 0.19445457 0.44116665 -410.14281 0 246500 -410.14281 -410.14281 0.020833778 0.064134569 0.049980964 -0.0516142 -410.14281 0 246600 -410.14281 -410.14281 0.012482255 -0.059795668 0.051793741 0.045448693 -410.14281 0 246700 -410.14281 -410.14281 0.00023625238 0.0046142111 -0.0027559803 -0.0011494737 -410.14281 0 246800 -410.14281 -410.14281 0.0053664891 0.0090980768 0.0024792716 0.004522119 -410.14281 0 246895 -410.14281 -410.14281 0.00091201592 0.0043028356 0.0061717803 -0.0077385682 -410.14281 0 Loop time of 0.896903 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 = -410.137623421 -410.142808342 -410.142808342 Force two-norm initial, final = 0.935373 9.47175e-06 Force max component initial, final = 0.862145 6.62709e-06 Final line search alpha, max atom move = 1 6.62709e-06 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74923 | 0.74923 | 0.74923 | 0.0 | 83.54 Neigh | 0.045429 | 0.045429 | 0.045429 | 0.0 | 5.07 Comm | 0.026142 | 0.026142 | 0.026142 | 0.0 | 2.91 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.01 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.09 Other | | 0.07518 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22764 ave 22764 max 22764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22764 Ave neighs/atom = 196.241 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 : 246895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246895 -410.05174 -410.05174 219.28971 -297.977 -108.2494 1064.0955 -410.05174 0 246900 -410.05576 -410.05576 -298.86166 -66.900468 -718.22058 -111.46392 -410.05576 0 247000 -410.05717 -410.05717 3.3081103 3.1204577 2.5499424 4.2539307 -410.05717 0 247100 -410.05719 -410.05719 -1.0717205 2.1462741 -4.9314122 -0.43002344 -410.05719 0 247200 -410.05719 -410.05719 -0.86001236 -0.26655686 -1.0415381 -1.2719422 -410.05719 0 247300 -410.05719 -410.05719 -0.0046564025 -0.0076368487 -0.0076659486 0.0013335897 -410.05719 0 247400 -410.05719 -410.05719 -0.0013795824 -0.0014955644 -0.0015625764 -0.0010806064 -410.05719 0 247500 -410.05719 -410.05719 -5.9396573e-06 -2.1128515e-06 2.6851475e-05 -4.2557596e-05 -410.05719 0 247543 -410.05719 -410.05719 7.3871821e-06 2.4136242e-05 5.3219552e-05 -5.5194248e-05 -410.05719 0 Loop time of 0.82156 on 1 procs for 648 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.051736697 -410.057189057 -410.057189057 Force two-norm initial, final = 0.998634 1.40688e-07 Force max component initial, final = 0.911669 4.72764e-08 Final line search alpha, max atom move = 1 4.72764e-08 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68339 | 0.68339 | 0.68339 | 0.0 | 83.18 Neigh | 0.044663 | 0.044663 | 0.044663 | 0.0 | 5.44 Comm | 0.024256 | 0.024256 | 0.024256 | 0.0 | 2.95 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.09 Other | | 0.0684 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22748 ave 22748 max 22748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22748 Ave neighs/atom = 196.103 Neighbor list builds = 81 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247543 -409.96762 -409.96762 184.78817 -366.79733 -107.93361 1029.0955 -409.96762 0 247600 -409.97256 -409.97256 -5.1010703 -7.0442702 -15.232235 6.9732941 -409.97256 0 247700 -409.97263 -409.97263 -5.2674211 -7.9091661 -2.1927918 -5.7003055 -409.97263 0 247800 -409.97263 -409.97263 -0.4784092 -0.94911788 -0.047969965 -0.43813977 -409.97263 0 247900 -409.97263 -409.97263 0.0021055941 0.0047483255 0.0030528143 -0.0014843574 -409.97263 0 248000 -409.97263 -409.97263 -6.0584987e-05 0.00054051597 -0.00038481202 -0.00033745891 -409.97263 0 248100 -409.97263 -409.97263 3.1475783e-07 5.5131776e-07 4.8614265e-07 -9.3186921e-08 -409.97263 0 248170 -409.97263 -409.97263 -7.416713e-08 -9.5665191e-08 -2.0073905e-07 7.3902852e-08 -409.97263 0 Loop time of 0.788695 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 = -409.967617953 -409.972630996 -409.972630996 Force two-norm initial, final = 0.985784 2.02979e-10 Force max component initial, final = 0.881873 1.72047e-10 Final line search alpha, max atom move = 1 1.72047e-10 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66652 | 0.66652 | 0.66652 | 0.0 | 84.51 Neigh | 0.031281 | 0.031281 | 0.031281 | 0.0 | 3.97 Comm | 0.022927 | 0.022927 | 0.022927 | 0.0 | 2.91 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.09 Other | | 0.06711 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22768 ave 22768 max 22768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22768 Ave neighs/atom = 196.276 Neighbor list builds = 57 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248170 -409.88842 -409.88842 134.13704 -419.71379 -121.05914 943.18404 -409.88842 0 248200 -409.89242 -409.89242 41.626541 30.804816 81.308031 12.766776 -409.89242 0 248300 -409.89266 -409.89266 17.022697 13.371721 13.990452 23.705918 -409.89266 0 248400 -409.89266 -409.89266 -0.89611371 -1.7879951 -1.532695 0.63234901 -409.89266 0 248500 -409.89267 -409.89267 -0.25900232 -0.10322269 0.22943601 -0.90322027 -409.89267 0 248562 -409.89267 -409.89267 -0.058800605 -0.06402944 -0.058609215 -0.053763159 -409.89267 0 Loop time of 0.535964 on 1 procs for 392 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.888418695 -409.892665211 -409.892665211 Force two-norm initial, final = 0.931376 0.000110239 Force max component initial, final = 0.8084 5.49036e-05 Final line search alpha, max atom move = 1 5.49036e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42533 | 0.42533 | 0.42533 | 0.0 | 79.36 Neigh | 0.05126 | 0.05126 | 0.05126 | 0.0 | 9.56 Comm | 0.016474 | 0.016474 | 0.016474 | 0.0 | 3.07 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.08 Other | | 0.04241 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22996 ave 22996 max 22996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22996 Ave neighs/atom = 198.241 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 : 248562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248562 -409.81715 -409.81715 109.06685 -393.47899 -112.75743 833.43697 -409.81715 0 248600 -409.8204 -409.8204 -0.091967103 -2.9108118 -2.4512532 5.0861638 -409.8204 0 248700 -409.82048 -409.82048 -4.474292 -7.9725825 -1.644188 -3.8061053 -409.82048 0 248800 -409.82048 -409.82048 -0.76713444 -0.86305834 -1.8033097 0.36496469 -409.82048 0 248900 -409.82048 -409.82048 0.34499517 0.52286557 0.56442096 -0.05230101 -409.82048 0 249000 -409.82048 -409.82048 0.13833576 0.22089501 0.17224534 0.021866934 -409.82048 0 249100 -409.82048 -409.82048 0.0004916961 0.0011275813 -0.00048952632 0.00083703333 -409.82048 0 249200 -409.82048 -409.82048 6.7984258e-05 -2.5144614e-06 0.00017907536 2.7391875e-05 -409.82048 0 249300 -409.82048 -409.82048 -5.2285873e-09 -1.6939034e-08 -3.5680593e-08 3.6933865e-08 -409.82048 0 249350 -409.82048 -409.82048 3.5263462e-09 -2.6158594e-09 -4.5136689e-09 1.7708567e-08 -409.82048 0 Loop time of 0.977274 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 = -409.817146336 -409.820482401 -409.820482401 Force two-norm initial, final = 0.832166 1.76133e-11 Force max component initial, final = 0.714448 1.5177e-11 Final line search alpha, max atom move = 1 1.5177e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8385 | 0.8385 | 0.8385 | 0.0 | 85.80 Neigh | 0.025418 | 0.025418 | 0.025418 | 0.0 | 2.60 Comm | 0.027606 | 0.027606 | 0.027606 | 0.0 | 2.82 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.09 Other | | 0.0847 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23000 ave 23000 max 23000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23000 Ave neighs/atom = 198.276 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 : 249350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249350 -409.75574 -409.75574 78.924626 -352.06466 -107.14493 695.98347 -409.75574 0 249400 -409.75808 -409.75808 1.6753546 27.896009 4.3850113 -27.254957 -409.75808 0 249500 -409.75814 -409.75814 -0.83759446 0.31156717 -1.7873039 -1.0370467 -409.75814 0 249600 -409.75814 -409.75814 1.1440589 0.75867421 1.4834463 1.190056 -409.75814 0 249700 -409.75814 -409.75814 -0.0077083865 -0.018471675 0.0095068877 -0.014160373 -409.75814 0 249796 -409.75814 -409.75814 -3.8495441e-09 1.500629e-05 -1.3568172e-05 -1.449667e-06 -409.75814 0 Loop time of 0.574614 on 1 procs for 446 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.755740714 -409.758138701 -409.758138701 Force two-norm initial, final = 0.706078 1.76161e-08 Force max component initial, final = 0.596699 1.28697e-08 Final line search alpha, max atom move = 1 1.28697e-08 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47194 | 0.47194 | 0.47194 | 0.0 | 82.13 Neigh | 0.036689 | 0.036689 | 0.036689 | 0.0 | 6.38 Comm | 0.017826 | 0.017826 | 0.017826 | 0.0 | 3.10 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.09 Other | | 0.04756 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22996 ave 22996 max 22996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22996 Ave neighs/atom = 198.241 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 : 249796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249796 -409.7055 -409.7055 61.99565 -286.39214 -93.294386 565.67348 -409.7055 0 249800 -409.70634 -409.70634 452.81178 1051.4317 -127.72471 434.72838 -409.70634 0 249900 -409.70709 -409.70709 9.3008637 12.787791 7.1904626 7.9243376 -409.70709 0 250000 -409.70709 -409.70709 1.2746472 1.6532996 1.4021677 0.76847417 -409.70709 0 250100 -409.70709 -409.70709 0.71813267 0.89826597 0.87446822 0.38166383 -409.70709 0 250200 -409.70709 -409.70709 -0.11351147 -0.31416946 -0.20635181 0.17998686 -409.70709 0 250300 -409.70709 -409.70709 -0.0054464805 -0.018950386 0.00095234079 0.0016586041 -409.70709 0 250400 -409.70709 -409.70709 -0.0021874063 -0.0012112385 -0.0036638846 -0.0016870956 -409.70709 0 250500 -409.70709 -409.70709 -5.6492301e-06 0.00080110774 -0.0011722303 0.00035417492 -409.70709 0 250600 -409.70709 -409.70709 6.5630735e-09 6.8781465e-10 2.2473292e-08 -3.4718865e-09 -409.70709 0 250700 -409.70709 -409.70709 1.0683957e-08 1.2804727e-08 4.6298726e-09 1.4617272e-08 -409.70709 0 250779 -409.70709 -409.70709 1.9675125e-09 1.9765065e-09 1.5669945e-09 2.3590366e-09 -409.70709 0 Loop time of 1.22225 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 = -409.705502533 -409.707088692 -409.707088692 Force two-norm initial, final = 0.574947 3.35072e-12 Force max component initial, final = 0.485033 2.02244e-12 Final line search alpha, max atom move = 1 2.02244e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0559 | 1.0559 | 1.0559 | 0.0 | 86.39 Neigh | 0.024364 | 0.024364 | 0.024364 | 0.0 | 1.99 Comm | 0.034307 | 0.034307 | 0.034307 | 0.0 | 2.81 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.0010998 | 0.0010998 | 0.0010998 | 0.0 | 0.09 Other | | 0.1064 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 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 : 250779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250779 -409.66718 -409.66718 48.831627 -209.735 -77.102925 433.33281 -409.66718 0 250800 -409.66803 -409.66803 -13.847623 -33.161223 -18.096227 9.7145795 -409.66803 0 250900 -409.6681 -409.6681 -1.1826145 -1.0767221 -0.56875947 -1.902362 -409.6681 0 251000 -409.6681 -409.6681 -0.15086886 -0.15332498 0.44656634 -0.74584795 -409.6681 0 251100 -409.6681 -409.6681 0.025294318 -0.019266837 0.19825888 -0.10310909 -409.6681 0 251169 -409.6681 -409.6681 0.027458756 -0.042529001 -0.011754426 0.13665969 -409.6681 0 Loop time of 0.486284 on 1 procs for 390 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.667178119 -409.668102122 -409.668102122 Force two-norm initial, final = 0.437536 0.000131941 Force max component initial, final = 0.371592 0.000117176 Final line search alpha, max atom move = 1 0.000117176 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40805 | 0.40805 | 0.40805 | 0.0 | 83.91 Neigh | 0.023058 | 0.023058 | 0.023058 | 0.0 | 4.74 Comm | 0.014105 | 0.014105 | 0.014105 | 0.0 | 2.90 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.08 Other | | 0.04059 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 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 : 251169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251169 -409.64123 -409.64123 32.932494 -130.81075 -62.869318 292.47755 -409.64123 0 251200 -409.64163 -409.64163 31.167428 18.826492 53.870798 20.804994 -409.64163 0 251300 -409.64165 -409.64165 0.15205025 0.15301497 0.31355934 -0.010423568 -409.64165 0 251400 -409.64165 -409.64165 -5.6138072e-05 0.0036222781 0.0073973944 -0.011188087 -409.64165 0 251500 -409.64165 -409.64165 -0.00028376869 -0.0013573788 -0.00095206251 0.0014581352 -409.64165 0 251600 -409.64165 -409.64165 -2.7675445e-08 5.3733674e-07 -5.4464429e-07 -7.5718784e-08 -409.64165 0 251700 -409.64165 -409.64165 -6.9777466e-09 -1.3498338e-08 -5.6441469e-09 -1.7907545e-09 -409.64165 0 251751 -409.64165 -409.64165 -1.7907123e-09 -5.3942294e-09 -1.0572126e-09 1.0793051e-09 -409.64165 0 Loop time of 0.698203 on 1 procs for 582 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.64122577 -409.641649664 -409.641649664 Force two-norm initial, final = 0.293298 5.14027e-12 Force max component initial, final = 0.250824 4.62652e-12 Final line search alpha, max atom move = 1 4.62652e-12 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60255 | 0.60255 | 0.60255 | 0.0 | 86.30 Neigh | 0.015379 | 0.015379 | 0.015379 | 0.0 | 2.20 Comm | 0.019562 | 0.019562 | 0.019562 | 0.0 | 2.80 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.09 Other | | 0.05996 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23020 ave 23020 max 23020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23020 Ave neighs/atom = 198.448 Neighbor list builds = 29 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 : 251751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251751 -409.6279 -409.6279 15.717092 -50.373297 -49.847938 147.37251 -409.6279 0 251800 -409.62801 -409.62801 -1.69623 -1.5311353 -4.8614663 1.3039115 -409.62801 0 251900 -409.62801 -409.62801 -0.72887071 -0.14031862 -0.80747596 -1.2388175 -409.62801 0 252000 -409.62801 -409.62801 0.091921262 0.13090316 0.27282128 -0.12796065 -409.62801 0 252100 -409.62801 -409.62801 -0.0033104881 -0.032673715 -0.012855311 0.035597562 -409.62801 0 252200 -409.62801 -409.62801 0.006562814 0.0039621456 0.0098141641 0.0059121325 -409.62801 0 252300 -409.62801 -409.62801 3.330334e-06 8.053751e-06 4.8724117e-06 -2.9351608e-06 -409.62801 0 252400 -409.62801 -409.62801 9.3400137e-07 7.6019526e-07 9.2003862e-07 1.1217702e-06 -409.62801 0 252408 -409.62801 -409.62801 3.1030173e-08 3.6984204e-07 -3.4339074e-07 6.663922e-08 -409.62801 0 Loop time of 0.791709 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 = -409.62789767 -409.628011841 -409.628011841 Force two-norm initial, final = 0.147405 4.43708e-10 Force max component initial, final = 0.12639 3.17199e-10 Final line search alpha, max atom move = 1 3.17199e-10 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6907 | 0.6907 | 0.6907 | 0.0 | 87.24 Neigh | 0.0088184 | 0.0088184 | 0.0088184 | 0.0 | 1.11 Comm | 0.021894 | 0.021894 | 0.021894 | 0.0 | 2.77 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.09 Other | | 0.06942 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23008 ave 23008 max 23008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23008 Ave neighs/atom = 198.345 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252408 -409.62733 -409.62733 -1.4949546 30.757548 -37.478581 2.236169 -409.62733 0 252500 -409.62734 -409.62734 -0.96484666 -1.2263219 0.085284439 -1.7535025 -409.62734 0 252600 -409.62734 -409.62734 0.37326081 0.36486538 0.3035832 0.45133385 -409.62734 0 252700 -409.62734 -409.62734 0.016934421 -0.070854139 0.038328857 0.083328544 -409.62734 0 252800 -409.62734 -409.62734 -0.019463807 -0.06927718 -0.0050600482 0.015945807 -409.62734 0 252900 -409.62734 -409.62734 -0.0022051329 -0.015814525 0.0049030523 0.0042960737 -409.62734 0 253000 -409.62734 -409.62734 -6.5701681e-05 -3.6551868e-05 -8.8721748e-05 -7.1831429e-05 -409.62734 0 253100 -409.62734 -409.62734 -3.0831358e-06 -9.1304098e-06 -1.5755989e-05 1.5636992e-05 -409.62734 0 253200 -409.62734 -409.62734 -5.1009298e-08 -5.6038768e-08 -6.1788456e-08 -3.520067e-08 -409.62734 0 253300 -409.62734 -409.62734 -1.7448426e-09 -1.8041515e-09 -1.0899701e-10 -3.3213793e-09 -409.62734 0 253307 -409.62734 -409.62734 1.7199902e-09 2.2714337e-09 2.8154756e-09 7.306145e-11 -409.62734 0 Loop time of 1.08728 on 1 procs for 899 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.627327844 -409.627335327 -409.627335327 Force two-norm initial, final = 0.0431465 3.87471e-12 Force max component initial, final = 0.0321433 2.41475e-12 Final line search alpha, max atom move = 1 2.41475e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95796 | 0.95796 | 0.95796 | 0.0 | 88.11 Neigh | 0.0017128 | 0.0017128 | 0.0017128 | 0.0 | 0.16 Comm | 0.02966 | 0.02966 | 0.02966 | 0.0 | 2.73 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.02 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.09 Other | | 0.09676 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23008 ave 23008 max 23008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23008 Ave neighs/atom = 198.345 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253307 -409.63956 -409.63956 -17.623285 112.0879 -25.209357 -139.7484 -409.63956 0 253400 -409.63966 -409.63966 -3.3634264 -0.53061371 -1.763922 -7.7957435 -409.63966 0 253500 -409.63966 -409.63966 -0.17561046 -0.3982929 -0.48382443 0.35528597 -409.63966 0 253600 -409.63966 -409.63966 -0.00097976592 -0.020555414 0.020481352 -0.0028652362 -409.63966 0 253700 -409.63966 -409.63966 -1.8030088e-05 -2.2778834e-05 -2.3488135e-05 -7.8232945e-06 -409.63966 0 253800 -409.63966 -409.63966 5.8110827e-10 2.3888921e-09 1.8130432e-09 -2.4586105e-09 -409.63966 0 253858 -409.63966 -409.63966 -4.813306e-11 -6.7756305e-10 -1.1350958e-09 1.6682597e-09 -409.63966 0 Loop time of 0.6674 on 1 procs for 551 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.639555865 -409.63966033 -409.63966033 Force two-norm initial, final = 0.160704 3.42555e-12 Force max component initial, final = 0.119855 1.43082e-12 Final line search alpha, max atom move = 1 1.43082e-12 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58286 | 0.58286 | 0.58286 | 0.0 | 87.33 Neigh | 0.0066378 | 0.0066378 | 0.0066378 | 0.0 | 0.99 Comm | 0.018449 | 0.018449 | 0.018449 | 0.0 | 2.76 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.09 Other | | 0.05872 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22976 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 198.069 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 : 253858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253858 -409.66453 -409.66453 -31.582465 193.18343 -12.5131 -275.41772 -409.66453 0 253900 -409.66491 -409.66491 -16.613855 1.677955 -16.774301 -34.745219 -409.66491 0 254000 -409.66492 -409.66492 1.6397653 2.2956923 3.8831488 -1.2595451 -409.66492 0 254100 -409.66492 -409.66492 0.38435119 0.088259301 0.037805828 1.0269884 -409.66492 0 254200 -409.66492 -409.66492 0.055910712 0.18643832 -0.081692626 0.062986446 -409.66492 0 254300 -409.66492 -409.66492 -0.012933645 0.021159118 -0.037906136 -0.022053917 -409.66492 0 254334 -409.66492 -409.66492 -0.0027702802 -0.0037581037 0.0021554366 -0.0067081736 -409.66492 0 Loop time of 0.601956 on 1 procs for 476 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.664526245 -409.664921984 -409.664921984 Force two-norm initial, final = 0.300012 7.27962e-06 Force max component initial, final = 0.236205 5.75349e-06 Final line search alpha, max atom move = 1 5.75349e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50986 | 0.50986 | 0.50986 | 0.0 | 84.70 Neigh | 0.022129 | 0.022129 | 0.022129 | 0.0 | 3.68 Comm | 0.017679 | 0.017679 | 0.017679 | 0.0 | 2.94 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.08 Other | | 0.05169 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22984 ave 22984 max 22984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22984 Ave neighs/atom = 198.138 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 : 254334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254334 -409.70206 -409.70206 -42.212556 273.6628 1.1679091 -401.46838 -409.70206 0 254400 -409.70291 -409.70291 -5.9208375 -2.4795618 3.5692989 -18.852249 -409.70291 0 254500 -409.70292 -409.70292 -11.875186 -12.609693 -13.528306 -9.4875599 -409.70292 0 254600 -409.70293 -409.70293 0.76815227 -0.40977864 -0.45258968 3.1668251 -409.70293 0 254700 -409.70293 -409.70293 -0.16600849 -0.16650686 -0.2167661 -0.11475252 -409.70293 0 254800 -409.70293 -409.70293 -0.056629056 -0.10309553 -0.089165205 0.022373568 -409.70293 0 254900 -409.70293 -409.70293 -0.00087881507 0.0017141384 -0.0024622753 -0.0018883083 -409.70293 0 255000 -409.70293 -409.70293 -3.622119e-05 7.8866171e-07 -4.4555632e-05 -6.4896601e-05 -409.70293 0 255100 -409.70293 -409.70293 -1.039527e-08 3.9528935e-08 -1.1459269e-07 4.3877949e-08 -409.70293 0 255200 -409.70293 -409.70293 6.1285997e-09 4.1064483e-09 9.1266679e-09 5.1526829e-09 -409.70293 0 255223 -409.70293 -409.70293 -1.1055535e-08 -7.3193231e-09 -9.4071456e-09 -1.6440135e-08 -409.70293 0 Loop time of 1.16571 on 1 procs for 889 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.702064849 -409.702926012 -409.702926012 Force two-norm initial, final = 0.433548 1.75857e-11 Force max component initial, final = 0.344292 1.41003e-11 Final line search alpha, max atom move = 1 1.41003e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94393 | 0.94393 | 0.94393 | 0.0 | 80.97 Neigh | 0.088284 | 0.088284 | 0.088284 | 0.0 | 7.57 Comm | 0.03584 | 0.03584 | 0.03584 | 0.0 | 3.07 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.02 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.08 Other | | 0.0965 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22980 ave 22980 max 22980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22980 Ave neighs/atom = 198.103 Neighbor list builds = 162 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 : 255223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255223 -409.75183 -409.75183 -48.165127 353.18012 16.449299 -514.12479 -409.75183 0 255300 -409.75329 -409.75329 -10.895746 -3.3730227 -10.123183 -19.191034 -409.75329 0 255400 -409.7533 -409.7533 0.21298706 -0.61652528 -1.2898849 2.5453714 -409.7533 0 255500 -409.7533 -409.7533 -0.79112401 -0.6224026 -0.74866362 -1.0023058 -409.7533 0 255600 -409.7533 -409.7533 -0.097794866 -0.22538111 -0.18091101 0.11290752 -409.7533 0 255700 -409.7533 -409.7533 -0.0091160572 -0.010895456 0.0022738123 -0.018726527 -409.7533 0 255800 -409.7533 -409.7533 -0.0012090337 -0.0033742801 0.0014066048 -0.0016594259 -409.7533 0 255900 -409.7533 -409.7533 -0.00011829605 -0.00049360256 8.6050546e-05 5.2663861e-05 -409.7533 0 255927 -409.7533 -409.7533 1.2637723e-06 4.7137512e-05 7.5919831e-05 -0.00011926603 -409.7533 0 Loop time of 0.914678 on 1 procs for 704 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.751829368 -409.753296204 -409.753296204 Force two-norm initial, final = 0.557168 1.28342e-07 Force max component initial, final = 0.440874 1.02288e-07 Final line search alpha, max atom move = 1 1.02288e-07 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75231 | 0.75231 | 0.75231 | 0.0 | 82.25 Neigh | 0.05734 | 0.05734 | 0.05734 | 0.0 | 6.27 Comm | 0.027547 | 0.027547 | 0.027547 | 0.0 | 3.01 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.08 Other | | 0.07656 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22972 ave 22972 max 22972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22972 Ave neighs/atom = 198.034 Neighbor list builds = 98 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 : 255927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255927 -409.81316 -409.81316 -63.098464 410.77749 31.163667 -631.23655 -409.81316 0 256000 -409.81531 -409.81531 13.830685 21.609524 17.703348 2.1791835 -409.81531 0 256100 -409.81537 -409.81537 8.7934981 13.369986 10.702547 2.3079618 -409.81537 0 256200 -409.81537 -409.81537 -4.0547016 -3.736777 -3.8182897 -4.6090381 -409.81537 0 256300 -409.81537 -409.81537 -0.20766909 -3.0220586 0.097617099 2.3014342 -409.81537 0 256400 -409.81537 -409.81537 -0.094528099 0.12552968 -0.23790482 -0.17120915 -409.81537 0 256419 -409.81537 -409.81537 0.019353863 0.037245096 0.018913039 0.0019034555 -409.81537 0 Loop time of 0.730348 on 1 procs for 492 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.813162853 -409.815373087 -409.815373087 Force two-norm initial, final = 0.673321 5.59683e-05 Force max component initial, final = 0.541252 3.19238e-05 Final line search alpha, max atom move = 1 3.19238e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51952 | 0.51952 | 0.51952 | 0.0 | 71.13 Neigh | 0.13115 | 0.13115 | 0.13115 | 0.0 | 17.96 Comm | 0.025679 | 0.025679 | 0.025679 | 0.0 | 3.52 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.08 Other | | 0.05332 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22976 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 198.069 Neighbor list builds = 247 Dangerous builds = 193 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256419 -409.88458 -409.88458 -91.645798 435.53575 45.080868 -755.55401 -409.88458 0 256500 -409.88764 -409.88764 19.664335 18.647953 13.09533 27.249723 -409.88764 0 256600 -409.88766 -409.88766 -0.49814936 -0.81230972 0.49998759 -1.182126 -409.88766 0 256700 -409.88766 -409.88766 0.44015662 -0.26954138 0.54754312 1.0424681 -409.88766 0 256800 -409.88766 -409.88766 0.35651238 0.8848259 0.96992497 -0.78521374 -409.88766 0 256900 -409.88766 -409.88766 0.03141397 0.009736039 0.072439955 0.012065917 -409.88766 0 257000 -409.88766 -409.88766 0.0045298785 0.0052835967 0.0092663345 -0.00096029581 -409.88766 0 257044 -409.88766 -409.88766 0.00074384508 -0.0002486453 0.0011196794 0.0013605011 -409.88766 0 Loop time of 0.797045 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 = -409.884576212 -409.887657759 -409.887657759 Force two-norm initial, final = 0.780128 1.73587e-06 Force max component initial, final = 0.64778 1.16669e-06 Final line search alpha, max atom move = 1 1.16669e-06 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63835 | 0.63835 | 0.63835 | 0.0 | 80.09 Neigh | 0.06781 | 0.06781 | 0.06781 | 0.0 | 8.51 Comm | 0.024923 | 0.024923 | 0.024923 | 0.0 | 3.13 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.09 Other | | 0.06513 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22772 ave 22772 max 22772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22772 Ave neighs/atom = 196.31 Neighbor list builds = 128 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 : 257044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257044 -409.96407 -409.96407 -118.48229 441.8904 59.865789 -857.20305 -409.96407 0 257100 -409.96792 -409.96792 16.778228 -13.658731 27.761569 36.231846 -409.96792 0 257200 -409.968 -409.968 -0.82945461 -0.3085352 2.2276592 -4.4074878 -409.968 0 257300 -409.96801 -409.96801 0.29223869 0.10282781 0.32593563 0.44795264 -409.96801 0 257400 -409.96801 -409.96801 0.086764387 0.050687745 0.28442976 -0.074824348 -409.96801 0 257500 -409.96801 -409.96801 0.0020066819 0.00040882692 6.5002755e-05 0.005546216 -409.96801 0 257516 -409.96801 -409.96801 -0.00034800526 0.0019316864 -0.0013450606 -0.0016306415 -409.96801 0 Loop time of 0.639951 on 1 procs for 472 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.964071396 -409.968008288 -409.968008288 Force two-norm initial, final = 0.863452 4.98882e-06 Force max component initial, final = 0.734833 1.65513e-06 Final line search alpha, max atom move = 1 1.65513e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49508 | 0.49508 | 0.49508 | 0.0 | 77.36 Neigh | 0.072496 | 0.072496 | 0.072496 | 0.0 | 11.33 Comm | 0.020834 | 0.020834 | 0.020834 | 0.0 | 3.26 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.08 Other | | 0.05092 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22777 ave 22777 max 22777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22777 Ave neighs/atom = 196.353 Neighbor list builds = 132 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257516 -410.04894 -410.04894 -213.74106 300.78603 59.694001 -1001.7032 -410.04894 0 257600 -410.05381 -410.05381 -35.88341 2.170474 -87.659932 -22.160772 -410.05381 0 257700 -410.05392 -410.05392 0.87153857 -2.7960603 0.12636071 5.2843153 -410.05392 0 257800 -410.05392 -410.05392 -0.63130981 -0.97836254 -0.17039672 -0.74517016 -410.05392 0 257900 -410.05392 -410.05392 0.16863417 -0.16629318 0.27732259 0.39487309 -410.05392 0 258000 -410.05392 -410.05392 0.008869347 0.0076206995 0.024031674 -0.0050443326 -410.05392 0 258100 -410.05392 -410.05392 0.00012176219 6.908688e-05 4.1102309e-05 0.00025509738 -410.05392 0 258200 -410.05392 -410.05392 0.00011178538 4.0300211e-05 0.00027610986 1.8946072e-05 -410.05392 0 258300 -410.05392 -410.05392 -5.5071239e-08 -5.4305668e-08 -5.7229497e-08 -5.3678552e-08 -410.05392 0 258400 -410.05392 -410.05392 -3.0389002e-09 -4.6054716e-09 -4.5875916e-09 7.6362538e-11 -410.05392 0 258401 -410.05392 -410.05392 7.0296266e-09 4.1829273e-09 2.0895989e-09 1.4816354e-08 -410.05392 0 Loop time of 1.14192 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 = -410.04893974 -410.053923182 -410.053923182 Force two-norm initial, final = 0.937157 1.39068e-11 Force max component initial, final = 0.858569 1.27021e-11 Final line search alpha, max atom move = 1 1.27021e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94869 | 0.94869 | 0.94869 | 0.0 | 83.08 Neigh | 0.05949 | 0.05949 | 0.05949 | 0.0 | 5.21 Comm | 0.034053 | 0.034053 | 0.034053 | 0.0 | 2.98 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.08 Other | | 0.09851 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22780 ave 22780 max 22780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22780 Ave neighs/atom = 196.379 Neighbor list builds = 112 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258401 -410.13651 -410.13651 -298.00606 145.75871 75.555659 -1115.3326 -410.13651 0 258500 -410.1423 -410.1423 2.1334991 12.558522 3.3820506 -9.5400752 -410.1423 0 258600 -410.14232 -410.14232 -0.34046585 -2.968316 -0.89050924 2.8374277 -410.14232 0 258700 -410.14232 -410.14232 -0.35366278 -0.50956638 0.12709342 -0.67851537 -410.14232 0 258800 -410.14232 -410.14232 -0.1902363 -0.016663994 -0.29059155 -0.26345335 -410.14232 0 258900 -410.14232 -410.14232 -0.011934105 -0.011795827 -0.0073393131 -0.016667175 -410.14232 0 259000 -410.14232 -410.14232 -0.025568221 -0.0003665224 -0.03172749 -0.044610651 -410.14232 0 259100 -410.14232 -410.14232 -0.013757405 -0.0064798499 -0.099987362 0.065194996 -410.14232 0 259200 -410.14232 -410.14232 -5.4665151e-06 3.8662609e-05 -5.8457394e-05 3.3952391e-06 -410.14232 0 259218 -410.14232 -410.14232 9.2719361e-05 0.00010060284 8.2825186e-05 9.4730054e-05 -410.14232 0 Loop time of 1.01392 on 1 procs for 817 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.136507003 -410.142320071 -410.142320071 Force two-norm initial, final = 1.00657 1.39603e-07 Force max component initial, final = 0.955738 8.61653e-08 Final line search alpha, max atom move = 1 8.61653e-08 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84417 | 0.84417 | 0.84417 | 0.0 | 83.26 Neigh | 0.053431 | 0.053431 | 0.053431 | 0.0 | 5.27 Comm | 0.030054 | 0.030054 | 0.030054 | 0.0 | 2.96 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.08 Other | | 0.08524 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 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 : 259218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259218 -410.22468 -410.22468 -350.78182 -13.131886 103.46175 -1142.6753 -410.22468 0 259300 -410.23062 -410.23062 -77.698415 -94.959711 -135.47449 -2.6610412 -410.23062 0 259400 -410.23067 -410.23067 1.4132413 0.86653898 3.0265529 0.34663209 -410.23067 0 259500 -410.23067 -410.23067 1.0204507 1.9422088 0.6101879 0.50895545 -410.23067 0 259600 -410.23067 -410.23067 0.29674097 -0.066551629 -0.14841079 1.1051853 -410.23067 0 259700 -410.23067 -410.23067 0.03511306 0.26215963 0.020578705 -0.17739916 -410.23067 0 259791 -410.23067 -410.23067 -0.009123755 -0.017161865 -0.057567169 0.047357769 -410.23067 0 Loop time of 0.767018 on 1 procs for 573 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.224675106 -410.230667405 -410.230667405 Force two-norm initial, final = 1.02293 7.89068e-05 Force max component initial, final = 0.978871 4.92945e-05 Final line search alpha, max atom move = 1 4.92945e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60882 | 0.60882 | 0.60882 | 0.0 | 79.38 Neigh | 0.070107 | 0.070107 | 0.070107 | 0.0 | 9.14 Comm | 0.024075 | 0.024075 | 0.024075 | 0.0 | 3.14 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.08 Other | | 0.06327 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 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 : 259791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259791 -410.30948 -410.30948 -370.7284 -153.16901 108.64176 -1067.658 -410.30948 0 259800 -410.31335 -410.31335 -524.11799 -410.42839 -396.47053 -765.45505 -410.31335 0 259900 -410.31469 -410.31469 9.240868 11.834967 7.7618535 8.1257838 -410.31469 0 260000 -410.3147 -410.3147 -0.14996172 0.50655725 -1.3391066 0.38266419 -410.3147 0 260100 -410.3147 -410.3147 -0.060449896 0.011329123 -0.22492835 0.032249533 -410.3147 0 260200 -410.3147 -410.3147 0.0013851767 0.029895932 -0.0068137697 -0.018926633 -410.3147 0 260300 -410.3147 -410.3147 0.0013484022 -6.8249364e-05 0.0041283318 -1.4875764e-05 -410.3147 0 260400 -410.3147 -410.3147 0.00057772739 0.00080667684 0.00033472889 0.00059177643 -410.3147 0 260500 -410.3147 -410.3147 -5.4994758e-08 -1.863936e-06 -1.9795012e-05 2.1493964e-05 -410.3147 0 260578 -410.3147 -410.3147 -9.1395728e-08 -6.6553135e-08 -2.083673e-07 7.3325462e-10 -410.3147 0 Loop time of 0.968755 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 = -410.309476564 -410.314698425 -410.314698425 Force two-norm initial, final = 0.965656 1.8772e-10 Force max component initial, final = 0.914296 1.7836e-10 Final line search alpha, max atom move = 1 1.7836e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81695 | 0.81695 | 0.81695 | 0.0 | 84.33 Neigh | 0.039069 | 0.039069 | 0.039069 | 0.0 | 4.03 Comm | 0.028328 | 0.028328 | 0.028328 | 0.0 | 2.92 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.09 Other | | 0.08339 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22824 ave 22824 max 22824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22824 Ave neighs/atom = 196.759 Neighbor list builds = 71 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260578 -410.38378 -410.38378 -340.94166 -258.44404 124.19339 -888.57434 -410.38378 0 260600 -410.38707 -410.38707 48.486231 17.26662 48.145891 80.046182 -410.38707 0 260700 -410.38741 -410.38741 -0.80913865 4.3172226 -3.8268693 -2.9177692 -410.38741 0 260800 -410.38742 -410.38742 1.3960875 2.030875 0.30796542 1.8494219 -410.38742 0 260900 -410.38742 -410.38742 -0.89180005 -1.1315158 -1.2420327 -0.30185167 -410.38742 0 261000 -410.38742 -410.38742 -0.31289258 -0.055595189 -0.60448635 -0.2785962 -410.38742 0 261100 -410.38742 -410.38742 -0.40545357 -0.4111978 -0.77584472 -0.029318185 -410.38742 0 261200 -410.38742 -410.38742 -0.010412048 -0.012210651 -0.020334645 0.0013091529 -410.38742 0 261300 -410.38742 -410.38742 -0.0076575966 -0.019066548 0.0003382885 -0.0042445305 -410.38742 0 261400 -410.38742 -410.38742 9.9651413e-06 1.5230206e-05 1.5982416e-05 -1.3171985e-06 -410.38742 0 261402 -410.38742 -410.38742 0.00025522352 0.00019531134 0.00060971075 -3.9351529e-05 -410.38742 0 Loop time of 0.989468 on 1 procs for 824 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.383779674 -410.387418875 -410.387418875 Force two-norm initial, final = 0.830717 5.54352e-07 Force max component initial, final = 0.760692 5.21749e-07 Final line search alpha, max atom move = 1 5.21749e-07 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83884 | 0.83884 | 0.83884 | 0.0 | 84.78 Neigh | 0.035556 | 0.035556 | 0.035556 | 0.0 | 3.59 Comm | 0.028886 | 0.028886 | 0.028886 | 0.0 | 2.92 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.09 Other | | 0.08508 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4718 ave 4718 max 4718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22808 ave 22808 max 22808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22808 Ave neighs/atom = 196.621 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 : 261402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261402 -410.43892 -410.43892 -242.86023 -280.69687 184.25725 -632.14108 -410.43892 0 261500 -410.44078 -410.44078 26.025756 18.272342 35.890168 23.914757 -410.44078 0 261600 -410.44079 -410.44079 1.3962324 1.9912411 1.6177589 0.5796974 -410.44079 0 261700 -410.44079 -410.44079 0.59471601 0.76850951 1.3454698 -0.3298313 -410.44079 0 261800 -410.44079 -410.44079 -0.22389143 -1.2889786 0.20116841 0.41613589 -410.44079 0 261900 -410.44079 -410.44079 0.63520415 0.25418374 0.91636358 0.73506513 -410.44079 0 262000 -410.44079 -410.44079 -0.02258461 -0.0092189929 -0.023462329 -0.035072509 -410.44079 0 262100 -410.44079 -410.44079 -0.0047079234 -0.011442101 0.0039305279 -0.0066121973 -410.44079 0 262200 -410.44079 -410.44079 0.00011263332 8.6705108e-05 0.00011984868 0.00013134618 -410.44079 0 262300 -410.44079 -410.44079 7.4566518e-08 1.1504958e-06 -1.9902908e-07 -7.2776719e-07 -410.44079 0 262400 -410.44079 -410.44079 -1.0732499e-08 -1.6972118e-08 -3.7838084e-09 -1.1441571e-08 -410.44079 0 262500 -410.44079 -410.44079 5.9585274e-09 -1.4003954e-10 3.8277259e-09 1.4187896e-08 -410.44079 0 262525 -410.44079 -410.44079 7.2061803e-10 1.610513e-10 2.2995677e-09 -2.9876488e-10 -410.44079 0 Loop time of 1.37192 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 = -410.438915246 -410.440787912 -410.440787912 Force two-norm initial, final = 0.633967 2.39458e-12 Force max component initial, final = 0.541026 1.96739e-12 Final line search alpha, max atom move = 1 1.96739e-12 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1781 | 1.1781 | 1.1781 | 0.0 | 85.87 Neigh | 0.033273 | 0.033273 | 0.033273 | 0.0 | 2.43 Comm | 0.039126 | 0.039126 | 0.039126 | 0.0 | 2.85 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.02 Modify | 0.00123 | 0.00123 | 0.00123 | 0.0 | 0.09 Other | | 0.1199 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22840 ave 22840 max 22840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22840 Ave neighs/atom = 196.897 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 : 262525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262525 -410.46945 -410.46945 -129.32679 -296.17988 245.80289 -337.60339 -410.46945 0 262600 -410.47002 -410.47002 23.612731 16.664919 9.6669092 44.506365 -410.47002 0 262700 -410.47003 -410.47003 6.3375646 4.3819929 3.9100833 10.720618 -410.47003 0 262800 -410.47003 -410.47003 2.0728848 2.0020142 2.0931181 2.123522 -410.47003 0 262900 -410.47003 -410.47003 0.33969662 0.28820378 0.41532631 0.31555975 -410.47003 0 263000 -410.47003 -410.47003 0.087152746 0.10076704 0.032397768 0.12829343 -410.47003 0 263100 -410.47003 -410.47003 -0.038597822 -0.049861577 -0.057889407 -0.0080424827 -410.47003 0 263173 -410.47003 -410.47003 0.024890449 0.030332388 0.016073245 0.028265713 -410.47003 0 Loop time of 0.84205 on 1 procs for 648 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.469453555 -410.47003452 -410.47003452 Force two-norm initial, final = 0.446873 5.4653e-05 Force max component initial, final = 0.288894 2.59584e-05 Final line search alpha, max atom move = 1 2.59584e-05 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67123 | 0.67123 | 0.67123 | 0.0 | 79.71 Neigh | 0.074695 | 0.074695 | 0.074695 | 0.0 | 8.87 Comm | 0.026462 | 0.026462 | 0.026462 | 0.0 | 3.14 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.09 Other | | 0.0688 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22844 ave 22844 max 22844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22844 Ave neighs/atom = 196.931 Neighbor list builds = 137 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 : 263173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263173 -410.47438 -410.47438 -15.851379 -304.40282 297.90429 -41.055611 -410.47438 0 263200 -410.47446 -410.47446 25.912117 11.463681 36.859404 29.413264 -410.47446 0 263300 -410.47447 -410.47447 0.91190035 0.52927163 0.13724257 2.0691869 -410.47447 0 263400 -410.47447 -410.47447 1.2557969 0.76607974 0.28556243 2.7157484 -410.47447 0 263500 -410.47447 -410.47447 0.9743656 0.63170569 0.31959181 1.9717993 -410.47447 0 263600 -410.47447 -410.47447 1.9453339 1.2603302 0.61553512 3.9601364 -410.47447 0 263700 -410.47447 -410.47447 0.48617931 0.29785639 0.10212832 1.0585532 -410.47447 0 263800 -410.47447 -410.47447 1.0284448 0.59423468 0.10182414 2.3892754 -410.47447 0 263900 -410.47447 -410.47447 -0.67882359 -0.43611586 -0.20095617 -1.3993987 -410.47447 0 264000 -410.47447 -410.47447 -0.0052387367 -0.007939001 0.00044448761 -0.0082216968 -410.47447 0 264100 -410.47447 -410.47447 -0.015019442 -0.010634964 -0.027973997 -0.0064493649 -410.47447 0 264200 -410.47447 -410.47447 -0.0054022808 0.0031234383 -0.014817964 -0.0045123165 -410.47447 0 264300 -410.47447 -410.47447 0.00056915733 0.0053995269 0.00060558586 -0.0042976408 -410.47447 0 264400 -410.47447 -410.47447 0.00062117003 -0.00078546196 7.8785166e-06 0.0026410935 -410.47447 0 264483 -410.47447 -410.47447 -0.0014052379 -0.0007435459 0.0026481464 -0.0061203143 -410.47447 0 Loop time of 1.60898 on 1 procs for 1310 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.474377762 -410.474470977 -410.474470977 Force two-norm initial, final = 0.366837 5.9029e-06 Force max component initial, final = 0.260462 5.23671e-06 Final line search alpha, max atom move = 1 5.23671e-06 Iterations, force evaluations = 1310 2620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3875 | 1.3875 | 1.3875 | 0.0 | 86.23 Neigh | 0.03152 | 0.03152 | 0.03152 | 0.0 | 1.96 Comm | 0.045772 | 0.045772 | 0.045772 | 0.0 | 2.84 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.02 Modify | 0.0014615 | 0.0014615 | 0.0014615 | 0.0 | 0.09 Other | | 0.1425 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22656 ave 22656 max 22656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22656 Ave neighs/atom = 195.31 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 : 264483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264483 -410.45707 -410.45707 80.586671 -312.84724 335.06189 219.54536 -410.45707 0 264500 -410.45738 -410.45738 -16.931507 -59.16176 29.883629 -21.51639 -410.45738 0 264600 -410.45741 -410.45741 -0.28694789 -0.9455218 0.61900966 -0.53433154 -410.45741 0 264700 -410.45741 -410.45741 -0.16392312 -0.01852397 -0.22069472 -0.25255068 -410.45741 0 264800 -410.45741 -410.45741 0.10396709 0.29664185 -0.12224312 0.13750253 -410.45741 0 264900 -410.45741 -410.45741 -0.11114997 -0.29572657 0.046494374 -0.084217717 -410.45741 0 265000 -410.45741 -410.45741 -0.018365845 -0.016541361 0.002863538 -0.041419712 -410.45741 0 265100 -410.45741 -410.45741 0.0010633665 0.00059577865 0.0013641344 0.0012301863 -410.45741 0 265200 -410.45741 -410.45741 -0.00041345241 -3.4559638e-05 -0.00023027197 -0.00097552562 -410.45741 0 265300 -410.45741 -410.45741 -5.7905418e-07 -1.6383761e-06 -1.1024246e-06 1.0036381e-06 -410.45741 0 265400 -410.45741 -410.45741 -3.3874618e-08 -2.6468783e-08 -3.0644959e-08 -4.4510112e-08 -410.45741 0 265500 -410.45741 -410.45741 -4.4863229e-09 6.9119097e-09 -3.6317282e-09 -1.673915e-08 -410.45741 0 265503 -410.45741 -410.45741 -7.1387667e-10 -2.7517628e-10 4.7516832e-10 -2.341622e-09 -410.45741 0 Loop time of 1.20549 on 1 procs for 1020 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.457073191 -410.457412198 -410.457412198 Force two-norm initial, final = 0.439812 6.98963e-12 Force max component initial, final = 0.286685 2.00342e-12 Final line search alpha, max atom move = 1 2.00342e-12 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0459 | 1.0459 | 1.0459 | 0.0 | 86.76 Neigh | 0.018148 | 0.018148 | 0.018148 | 0.0 | 1.51 Comm | 0.034244 | 0.034244 | 0.034244 | 0.0 | 2.84 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.02 Modify | 0.0011029 | 0.0011029 | 0.0011029 | 0.0 | 0.09 Other | | 0.1059 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22656 ave 22656 max 22656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22656 Ave neighs/atom = 195.31 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 : 265503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265503 -410.41746 -410.41746 161.15491 33.941427 -12.931992 462.45528 -410.41746 0 265600 -410.4184 -410.4184 5.3068296 7.8459 3.8050108 4.2695779 -410.4184 0 265700 -410.4184 -410.4184 -1.5248688 -0.91879801 -0.32552745 -3.330281 -410.4184 0 265800 -410.4184 -410.4184 -0.68346643 -0.26990204 -0.13301028 -1.647487 -410.4184 0 265900 -410.4184 -410.4184 -0.60836261 -0.80288291 -0.21827689 -0.80392803 -410.4184 0 266000 -410.4184 -410.4184 -0.015414731 0.04129297 0.093879066 -0.18141623 -410.4184 0 266100 -410.4184 -410.4184 -0.01888929 0.018143335 -0.04493652 -0.029874686 -410.4184 0 266172 -410.4184 -410.4184 -0.022658739 -0.0084348128 -0.027651573 -0.03188983 -410.4184 0 Loop time of 0.861988 on 1 procs for 669 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.417458257 -410.418401936 -410.418401936 Force two-norm initial, final = 0.415092 4.63621e-05 Force max component initial, final = 0.3957 2.72841e-05 Final line search alpha, max atom move = 1 2.72841e-05 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73307 | 0.73307 | 0.73307 | 0.0 | 85.04 Neigh | 0.027262 | 0.027262 | 0.027262 | 0.0 | 3.16 Comm | 0.024925 | 0.024925 | 0.024925 | 0.0 | 2.89 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.09 Other | | 0.07579 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22656 ave 22656 max 22656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22656 Ave neighs/atom = 195.31 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 : 266172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266172 -410.37802 -410.37802 145.24444 -379.6379 330.36641 485.00483 -410.37802 0 266200 -410.37913 -410.37913 18.170198 24.858987 12.498532 17.153075 -410.37913 0 266300 -410.37921 -410.37921 0.92969274 3.7876306 4.3628761 -5.3614285 -410.37921 0 266400 -410.37921 -410.37921 0.77739488 1.2686437 1.599404 -0.53586308 -410.37921 0 266500 -410.37921 -410.37921 -0.28073356 -0.47906349 -0.46310696 0.099969784 -410.37921 0 266600 -410.37921 -410.37921 0.53391518 0.16102007 0.89302363 0.54770183 -410.37921 0 266700 -410.37921 -410.37921 0.020780349 0.033113649 0.059231401 -0.030004002 -410.37921 0 266785 -410.37921 -410.37921 -0.020204136 -0.019518035 0.0022179267 -0.043312299 -410.37921 0 Loop time of 0.750969 on 1 procs for 613 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.378016842 -410.379206827 -410.379206827 Force two-norm initial, final = 0.612778 4.47068e-05 Force max component initial, final = 0.415038 3.70599e-05 Final line search alpha, max atom move = 1 3.70599e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63283 | 0.63283 | 0.63283 | 0.0 | 84.27 Neigh | 0.032023 | 0.032023 | 0.032023 | 0.0 | 4.26 Comm | 0.021866 | 0.021866 | 0.021866 | 0.0 | 2.91 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.09 Other | | 0.06345 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22868 ave 22868 max 22868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22868 Ave neighs/atom = 197.138 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 : 266785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266785 -410.32975 -410.32975 191.72003 -357.15613 336.19885 596.11738 -410.32975 0 266800 -410.33116 -410.33116 -54.872579 4.5530977 -81.012172 -88.158664 -410.33116 0 266900 -410.3314 -410.3314 6.2720558 9.9163761 -2.2879872 11.187778 -410.3314 0 267000 -410.3314 -410.3314 0.56688333 -0.11567523 0.65776805 1.1585572 -410.3314 0 267100 -410.3314 -410.3314 -0.037107622 -0.033394083 -0.024341322 -0.053587461 -410.3314 0 267200 -410.3314 -410.3314 -0.0079801411 0.012184633 -0.033009156 -0.0031158999 -410.3314 0 267300 -410.3314 -410.3314 -0.0038196271 0.0056754297 -0.0095173399 -0.0076169709 -410.3314 0 267400 -410.3314 -410.3314 -0.00073355705 -0.00052396297 -0.00077818669 -0.00089852149 -410.3314 0 267500 -410.3314 -410.3314 1.0832765e-06 -0.00056651558 0.00057504596 -5.2805533e-06 -410.3314 0 267600 -410.3314 -410.3314 -1.1567695e-06 -9.4906946e-07 -9.635872e-07 -1.5576518e-06 -410.3314 0 267629 -410.3314 -410.3314 -3.238326e-08 5.4840731e-08 5.6250592e-08 -2.082411e-07 -410.3314 0 Loop time of 1.02881 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 = -410.329748743 -410.331398893 -410.331398893 Force two-norm initial, final = 0.679524 1.90961e-10 Force max component initial, final = 0.510171 1.78197e-10 Final line search alpha, max atom move = 1 1.78197e-10 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88445 | 0.88445 | 0.88445 | 0.0 | 85.97 Neigh | 0.02518 | 0.02518 | 0.02518 | 0.0 | 2.45 Comm | 0.029198 | 0.029198 | 0.029198 | 0.0 | 2.84 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.0009973 | 0.0009973 | 0.0009973 | 0.0 | 0.10 Other | | 0.0888 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22864 ave 22864 max 22864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22864 Ave neighs/atom = 197.103 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 : 267629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267629 -410.2795 -410.2795 226.03892 -294.83959 331.36623 641.59013 -410.2795 0 267700 -410.28128 -410.28128 -10.600896 -12.381676 -3.5747304 -15.846282 -410.28128 0 267800 -410.2813 -410.2813 -1.7396543 0.7516171 -2.7380969 -3.2324831 -410.2813 0 267900 -410.2813 -410.2813 -0.31589999 -0.38823052 0.011618243 -0.57108769 -410.2813 0 268000 -410.2813 -410.2813 -0.012683566 -0.011955954 -0.019084032 -0.0070107118 -410.2813 0 268100 -410.2813 -410.2813 -2.6027156e-05 -3.9960843e-05 8.076596e-06 -4.6197222e-05 -410.2813 0 268200 -410.2813 -410.2813 -2.0707519e-07 -2.8147577e-06 -8.3490307e-07 3.0284352e-06 -410.2813 0 268232 -410.2813 -410.2813 1.3115074e-08 1.5457919e-07 1.8076194e-07 -2.959959e-07 -410.2813 0 Loop time of 0.742672 on 1 procs for 603 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 = -410.279501685 -410.281301321 -410.281301321 Force two-norm initial, final = 0.687923 3.67282e-10 Force max component initial, final = 0.54916 2.53332e-10 Final line search alpha, max atom move = 1 2.53332e-10 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62959 | 0.62959 | 0.62959 | 0.0 | 84.77 Neigh | 0.027427 | 0.027427 | 0.027427 | 0.0 | 3.69 Comm | 0.021463 | 0.021463 | 0.021463 | 0.0 | 2.89 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.09 Other | | 0.06335 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22848 ave 22848 max 22848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22848 Ave neighs/atom = 196.966 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 : 268232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268232 -410.2325 -410.2325 242.4382 -219.35574 316.79001 629.88034 -410.2325 0 268300 -410.23412 -410.23412 -19.798221 -35.875669 10.532359 -34.051355 -410.23412 0 268400 -410.23415 -410.23415 -0.45327329 -1.4863147 1.1771636 -1.0506688 -410.23415 0 268500 -410.23415 -410.23415 0.087063166 -0.16288623 0.33180316 0.092272562 -410.23415 0 268600 -410.23415 -410.23415 -0.23284532 -0.27606701 -0.22849131 -0.19397763 -410.23415 0 268700 -410.23415 -410.23415 0.0086144745 -0.055600809 0.10526086 -0.023816631 -410.23415 0 268800 -410.23415 -410.23415 -0.00078513347 -0.00089520002 -0.0012976574 -0.00016254302 -410.23415 0 268900 -410.23415 -410.23415 -5.7718436e-05 -4.215056e-05 -2.3080751e-05 -0.000107924 -410.23415 0 269000 -410.23415 -410.23415 1.1094825e-08 -4.2504508e-07 4.2758327e-07 3.0746276e-08 -410.23415 0 269100 -410.23415 -410.23415 1.655019e-09 1.224491e-08 -9.238958e-09 1.9591046e-09 -410.23415 0 269200 -410.23415 -410.23415 7.6313697e-09 1.0771095e-08 6.6071025e-09 5.5159116e-09 -410.23415 0 269203 -410.23415 -410.23415 5.5216069e-10 -1.1703215e-10 5.2809559e-10 1.2454186e-09 -410.23415 0 Loop time of 1.21111 on 1 procs for 971 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.232502363 -410.234153305 -410.234153305 Force two-norm initial, final = 0.651297 1.72638e-12 Force max component initial, final = 0.539228 1.06613e-12 Final line search alpha, max atom move = 1 1.06613e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0387 | 1.0387 | 1.0387 | 0.0 | 85.76 Neigh | 0.030752 | 0.030752 | 0.030752 | 0.0 | 2.54 Comm | 0.034512 | 0.034512 | 0.034512 | 0.0 | 2.85 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.02 Modify | 0.0011036 | 0.0011036 | 0.0011036 | 0.0 | 0.09 Other | | 0.1058 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22856 ave 22856 max 22856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22856 Ave neighs/atom = 197.034 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 : 269203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269203 -410.19304 -410.19304 213.32945 -186.89348 262.62889 564.25294 -410.19304 0 269300 -410.19429 -410.19429 6.046032 -2.000147 13.803696 6.3345465 -410.19429 0 269400 -410.19429 -410.19429 -0.56594726 -0.16763742 1.3982999 -2.9285043 -410.19429 0 269500 -410.19429 -410.19429 -0.35269031 -0.50209017 -0.15978063 -0.39620015 -410.19429 0 269600 -410.19429 -410.19429 0.022513238 -0.03955228 0.056801327 0.050290665 -410.19429 0 269659 -410.19429 -410.19429 -0.019861593 0.033095535 -0.067236405 -0.025443909 -410.19429 0 Loop time of 0.566839 on 1 procs for 456 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.193044882 -410.194294553 -410.194294553 Force two-norm initial, final = 0.572064 6.9161e-05 Force max component initial, final = 0.48314 5.75736e-05 Final line search alpha, max atom move = 1 5.75736e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47828 | 0.47828 | 0.47828 | 0.0 | 84.38 Neigh | 0.02367 | 0.02367 | 0.02367 | 0.0 | 4.18 Comm | 0.016397 | 0.016397 | 0.016397 | 0.0 | 2.89 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.01 Modify | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.09 Other | | 0.0479 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22852 ave 22852 max 22852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22852 Ave neighs/atom = 197 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 : 269659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269659 -410.16371 -410.16371 183.3833 -126.76867 201.55743 475.36114 -410.16371 0 269700 -410.16446 -410.16446 -1.961403 -1.2655995 -7.6915323 3.0729229 -410.16446 0 269800 -410.1645 -410.1645 -0.98269245 -0.23062641 -2.9863812 0.26893023 -410.1645 0 269900 -410.1645 -410.1645 -0.27803749 -0.20984012 -0.65355855 0.029286191 -410.1645 0 269998 -410.1645 -410.1645 -0.0027299261 0.00023380834 -0.0039576389 -0.0044659476 -410.1645 0 Loop time of 0.443416 on 1 procs for 339 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.163708752 -410.164503347 -410.164503347 Force two-norm initial, final = 0.466601 6.47492e-06 Force max component initial, final = 0.407101 3.82453e-06 Final line search alpha, max atom move = 1 3.82453e-06 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36765 | 0.36765 | 0.36765 | 0.0 | 82.91 Neigh | 0.02489 | 0.02489 | 0.02489 | 0.0 | 5.61 Comm | 0.01302 | 0.01302 | 0.01302 | 0.0 | 2.94 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.08 Other | | 0.03741 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22852 ave 22852 max 22852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22852 Ave neighs/atom = 197 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 : 269998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269998 -410.14522 -410.14522 142.51473 -55.12661 156.76712 325.90369 -410.14522 0 270000 -410.14525 -410.14525 8.772159 13.806855 28.337444 -15.827822 -410.14525 0 270100 -410.14559 -410.14559 -3.7155937 -3.4103461 -2.6025731 -5.1338619 -410.14559 0 270200 -410.14559 -410.14559 -0.78302254 -0.36523082 -0.90085425 -1.0829826 -410.14559 0 270300 -410.14559 -410.14559 -0.084756355 -0.10194435 -0.060767054 -0.091557666 -410.14559 0 270400 -410.14559 -410.14559 -0.00074915813 0.0011472675 0.00023167797 -0.0036264198 -410.14559 0 270500 -410.14559 -410.14559 -1.0454239e-06 -9.9529607e-07 -1.022132e-06 -1.1188437e-06 -410.14559 0 270600 -410.14559 -410.14559 -3.0769835e-08 -1.1702156e-09 -5.1993252e-08 -3.9146037e-08 -410.14559 0 270601 -410.14559 -410.14559 1.1391053e-08 2.9850227e-08 -1.2679103e-08 1.7002037e-08 -410.14559 0 Loop time of 0.74905 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 = -410.145217948 -410.145588853 -410.145588853 Force two-norm initial, final = 0.320444 3.17112e-11 Force max component initial, final = 0.279148 2.55727e-11 Final line search alpha, max atom move = 1 2.55727e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64433 | 0.64433 | 0.64433 | 0.0 | 86.02 Neigh | 0.017086 | 0.017086 | 0.017086 | 0.0 | 2.28 Comm | 0.021034 | 0.021034 | 0.021034 | 0.0 | 2.81 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.09 Other | | 0.0658 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22848 ave 22848 max 22848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22848 Ave neighs/atom = 196.966 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 : 270601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270601 -410.13784 -410.13784 62.837421 -3.6844526 60.927037 131.26968 -410.13784 0 270700 -410.1379 -410.1379 -1.3448405 -1.8633189 -1.2842655 -0.88693701 -410.1379 0 270800 -410.1379 -410.1379 -1.4874777 -1.7085898 -0.36656066 -2.3872826 -410.1379 0 270900 -410.1379 -410.1379 0.061834379 0.1271216 0.062513765 -0.0041322344 -410.1379 0 271000 -410.1379 -410.1379 -0.0024634034 -0.012237381 -0.031225101 0.036072272 -410.1379 0 271050 -410.1379 -410.1379 -0.0058931733 -0.012978696 0.0040260894 -0.0087269132 -410.1379 0 Loop time of 0.548635 on 1 procs for 449 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.137835756 -410.137901677 -410.137901677 Force two-norm initial, final = 0.127044 1.38795e-05 Force max component initial, final = 0.112451 1.11188e-05 Final line search alpha, max atom move = 1 1.11188e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47601 | 0.47601 | 0.47601 | 0.0 | 86.76 Neigh | 0.0084977 | 0.0084977 | 0.0084977 | 0.0 | 1.55 Comm | 0.015481 | 0.015481 | 0.015481 | 0.0 | 2.82 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.01 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.09 Other | | 0.04806 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22816 ave 22816 max 22816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22816 Ave neighs/atom = 196.69 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271050 -410.14155 -410.14155 16.37221 79.509561 -15.234585 -15.158347 -410.14155 0 271100 -410.14156 -410.14156 -0.39956995 -0.30678627 -0.57413315 -0.31779044 -410.14156 0 271200 -410.14156 -410.14156 -0.62560116 -0.47481453 -0.74281401 -0.65917495 -410.14156 0 271300 -410.14156 -410.14156 0.0077204849 0.0032916375 0.01131858 0.0085512374 -410.14156 0 271400 -410.14156 -410.14156 0.00021752547 -0.00057236931 0.00079866087 0.00042628486 -410.14156 0 271500 -410.14156 -410.14156 -1.63049e-07 -2.4633719e-06 3.0693004e-06 -1.0950756e-06 -410.14156 0 271600 -410.14156 -410.14156 -3.6895407e-07 -4.0202993e-07 -3.9644359e-07 -3.0838869e-07 -410.14156 0 271628 -410.14156 -410.14156 6.5877772e-09 -2.4980728e-08 -1.4519649e-08 5.9263708e-08 -410.14156 0 Loop time of 0.72962 on 1 procs for 578 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.141549357 -410.141564852 -410.141564852 Force two-norm initial, final = 0.0726079 7.26028e-11 Force max component initial, final = 0.0681147 5.07715e-11 Final line search alpha, max atom move = 1 5.07715e-11 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64151 | 0.64151 | 0.64151 | 0.0 | 87.92 Neigh | 0.001375 | 0.001375 | 0.001375 | 0.0 | 0.19 Comm | 0.020162 | 0.020162 | 0.020162 | 0.0 | 2.76 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.09 Other | | 0.0658 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271628 -410.1566 -410.1566 3.101939 184.05956 -60.259238 -114.4945 -410.1566 0 271700 -410.15674 -410.15674 -0.90358832 0.87465828 -1.2002033 -2.3852199 -410.15674 0 271800 -410.15674 -410.15674 -0.012616993 0.025886542 -0.069452717 0.0057151961 -410.15674 0 271900 -410.15674 -410.15674 0.039278699 0.063762207 -0.0032415713 0.057315462 -410.15674 0 271999 -410.15674 -410.15674 -0.0045804633 -0.0045778603 -0.0044876546 -0.0046758749 -410.15674 0 Loop time of 0.443868 on 1 procs for 371 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.15659952 -410.156735487 -410.156735487 Force two-norm initial, final = 0.198688 6.82554e-06 Force max component initial, final = 0.157683 4.006e-06 Final line search alpha, max atom move = 1 4.006e-06 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38561 | 0.38561 | 0.38561 | 0.0 | 86.87 Neigh | 0.0068862 | 0.0068862 | 0.0068862 | 0.0 | 1.55 Comm | 0.012308 | 0.012308 | 0.012308 | 0.0 | 2.77 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.09 Other | | 0.0386 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271999 -410.18236 -410.18236 5.1908708 290.21772 -75.026986 -199.61812 -410.18236 0 272000 -410.1824 -410.1824 -7.2312359 -2.3209692 -51.532526 32.159787 -410.1824 0 272100 -410.18271 -410.18271 2.3477229 2.103582 2.0402603 2.8993263 -410.18271 0 272200 -410.18272 -410.18272 -1.3062189 -1.0906555 -1.2008444 -1.6271566 -410.18272 0 272300 -410.18272 -410.18272 0.65568238 0.84888548 0.85774512 0.26041654 -410.18272 0 272400 -410.18272 -410.18272 0.37566962 0.31617978 0.17389537 0.6369337 -410.18272 0 272500 -410.18272 -410.18272 0.0021786814 0.0022271456 -0.00041182497 0.0047207236 -410.18272 0 272600 -410.18272 -410.18272 0.00050133909 0.00073316464 0.0006960116 7.4841033e-05 -410.18272 0 272700 -410.18272 -410.18272 5.3107085e-06 -5.0191349e-06 -1.1510932e-05 3.2462192e-05 -410.18272 0 272800 -410.18272 -410.18272 8.6304072e-10 1.8200246e-09 -1.065691e-09 1.8347886e-09 -410.18272 0 272814 -410.18272 -410.18272 -6.0378047e-10 -9.4237787e-10 -5.0973678e-10 -3.5922675e-10 -410.18272 0 Loop time of 0.972426 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 = -410.182357401 -410.182715898 -410.182715898 Force two-norm initial, final = 0.317962 1.91331e-12 Force max component initial, final = 0.248625 8.07159e-13 Final line search alpha, max atom move = 1 8.07159e-13 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84822 | 0.84822 | 0.84822 | 0.0 | 87.23 Neigh | 0.010867 | 0.010867 | 0.010867 | 0.0 | 1.12 Comm | 0.027145 | 0.027145 | 0.027145 | 0.0 | 2.79 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.00095439 | 0.00095439 | 0.00095439 | 0.0 | 0.10 Other | | 0.08505 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22820 ave 22820 max 22820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22820 Ave neighs/atom = 196.724 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 : 272814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272814 -410.21756 -410.21756 -43.84101 315.99947 -141.47778 -306.04472 -410.21756 0 272900 -410.21827 -410.21827 1.3528121 1.1314406 2.1924841 0.73451149 -410.21827 0 273000 -410.21827 -410.21827 -0.14849692 -0.56930374 -0.15689205 0.28070502 -410.21827 0 273100 -410.21827 -410.21827 -0.19974879 -0.26598148 -0.19471558 -0.13854931 -410.21827 0 273200 -410.21827 -410.21827 0.23483599 0.22936287 0.33338998 0.14175513 -410.21827 0 273291 -410.21827 -410.21827 0.023997743 0.071987776 -0.050147267 0.050152719 -410.21827 0 Loop time of 0.606381 on 1 procs for 477 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.217558587 -410.218271323 -410.218271323 Force two-norm initial, final = 0.409889 8.94743e-05 Force max component initial, final = 0.270709 6.16529e-05 Final line search alpha, max atom move = 1 6.16529e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5127 | 0.5127 | 0.5127 | 0.0 | 84.55 Neigh | 0.023596 | 0.023596 | 0.023596 | 0.0 | 3.89 Comm | 0.01761 | 0.01761 | 0.01761 | 0.0 | 2.90 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.08 Other | | 0.05187 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22844 ave 22844 max 22844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22844 Ave neighs/atom = 196.931 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 : 273291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273291 -410.25926 -410.25926 -118.37807 291.79659 -223.32954 -423.60125 -410.25926 0 273300 -410.26014 -410.26014 -41.341439 -80.995623 9.2952341 -52.323927 -410.26014 0 273400 -410.2604 -410.2604 0.87223391 0.95303337 1.7451272 -0.081458816 -410.2604 0 273500 -410.2604 -410.2604 -0.29915845 -0.081088019 -0.40673842 -0.40964891 -410.2604 0 273600 -410.2604 -410.2604 0.068303428 0.1020873 0.044121481 0.058701498 -410.2604 0 273668 -410.2604 -410.2604 0.012669716 -0.020918897 0.0056616088 0.053266437 -410.2604 0 Loop time of 0.492188 on 1 procs for 377 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.259260701 -410.260403877 -410.260403877 Force two-norm initial, final = 0.497952 7.99118e-05 Force max component initial, final = 0.362868 4.5633e-05 Final line search alpha, max atom move = 1 4.5633e-05 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41372 | 0.41372 | 0.41372 | 0.0 | 84.06 Neigh | 0.021998 | 0.021998 | 0.021998 | 0.0 | 4.47 Comm | 0.014245 | 0.014245 | 0.014245 | 0.0 | 2.89 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.08 Other | | 0.04173 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22852 ave 22852 max 22852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22852 Ave neighs/atom = 197 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 : 273668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273668 -410.30332 -410.30332 -152.74054 304.25783 -259.58651 -502.89293 -410.30332 0 273700 -410.30469 -410.30469 29.942615 121.8387 -30.942786 -1.0680737 -410.30469 0 273800 -410.30475 -410.30475 0.93395084 0.09831239 -0.25054679 2.9540869 -410.30475 0 273900 -410.30475 -410.30475 3.2556475 -1.1859798 8.5860998 2.3668224 -410.30475 0 274000 -410.30475 -410.30475 -0.36372274 -0.51782675 -0.30262983 -0.27071166 -410.30475 0 274100 -410.30475 -410.30475 -0.046501697 -0.028637412 -0.042108268 -0.068759411 -410.30475 0 274200 -410.30475 -410.30475 -0.011015791 -0.0093210114 -0.00775615 -0.015970213 -410.30475 0 274300 -410.30475 -410.30475 -0.010539829 -0.015583731 -0.0026471466 -0.013388608 -410.30475 0 274400 -410.30475 -410.30475 0.014606599 0.02216894 0.0278793 -0.0062284435 -410.30475 0 274472 -410.30475 -410.30475 0.00015992377 0.00052082978 1.4098836e-05 -5.5157299e-05 -410.30475 0 Loop time of 1.0083 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 = -410.30331506 -410.304750179 -410.304750179 Force two-norm initial, final = 0.568669 5.23462e-07 Force max component initial, final = 0.430743 4.45926e-07 Final line search alpha, max atom move = 1 4.45926e-07 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86877 | 0.86877 | 0.86877 | 0.0 | 86.16 Neigh | 0.023121 | 0.023121 | 0.023121 | 0.0 | 2.29 Comm | 0.028763 | 0.028763 | 0.028763 | 0.0 | 2.85 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.08 Other | | 0.08663 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22856 ave 22856 max 22856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22856 Ave neighs/atom = 197.034 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 : 274472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274472 -410.34607 -410.34607 -165.00157 301.00353 -271.93121 -524.07703 -410.34607 0 274500 -410.34744 -410.34744 6.1727701 -40.97986 62.528907 -3.0307369 -410.34744 0 274600 -410.34752 -410.34752 1.1277021 1.3653133 0.78859436 1.2291987 -410.34752 0 274700 -410.34752 -410.34752 -0.15114062 -0.053173459 -0.1059008 -0.2943476 -410.34752 0 274800 -410.34752 -410.34752 -0.2349182 0.28116245 -0.51023169 -0.47568534 -410.34752 0 274900 -410.34752 -410.34752 -0.024304301 0.0064226764 -0.088160883 0.008825304 -410.34752 0 274981 -410.34752 -410.34752 0.0018896297 0.00066730069 0.0025271249 0.0024744636 -410.34752 0 Loop time of 0.631232 on 1 procs for 509 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.346066335 -410.347524155 -410.347524155 Force two-norm initial, final = 0.584991 6.05198e-06 Force max component initial, final = 0.448827 2.16438e-06 Final line search alpha, max atom move = 1 2.16438e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53132 | 0.53132 | 0.53132 | 0.0 | 84.17 Neigh | 0.026789 | 0.026789 | 0.026789 | 0.0 | 4.24 Comm | 0.018248 | 0.018248 | 0.018248 | 0.0 | 2.89 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.09 Other | | 0.05421 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22648 ave 22648 max 22648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22648 Ave neighs/atom = 195.241 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 : 274981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274981 -410.38291 -410.38291 -137.02859 314.05058 -270.43262 -454.70372 -410.38291 0 275000 -410.38392 -410.38392 -7.8842062 11.623611 -24.780089 -10.496141 -410.38392 0 275100 -410.38402 -410.38402 0.17275145 2.3732376 -1.6097026 -0.24528073 -410.38402 0 275200 -410.38403 -410.38403 0.046577562 -0.097722309 0.59615373 -0.35869873 -410.38403 0 275300 -410.38403 -410.38403 -0.022709381 -0.045642369 -0.015915389 -0.0065703848 -410.38403 0 275400 -410.38403 -410.38403 -0.0038004348 -0.0074040121 -0.0030829136 -0.0009143787 -410.38403 0 275500 -410.38403 -410.38403 -0.0095177971 -0.0046020808 -0.0092209975 -0.014730313 -410.38403 0 275600 -410.38403 -410.38403 -0.0043478149 -0.0048242523 -0.0031442812 -0.0050749112 -410.38403 0 275700 -410.38403 -410.38403 8.7140182e-05 -0.00041889814 0.00070484262 -2.4523935e-05 -410.38403 0 275800 -410.38403 -410.38403 8.7305431e-09 3.6682097e-09 1.6752697e-08 5.770723e-09 -410.38403 0 275869 -410.38403 -410.38403 4.7945196e-09 -2.1076252e-08 4.0113669e-08 -4.6538581e-09 -410.38403 0 Loop time of 1.10057 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 = -410.382913928 -410.38402557 -410.38402557 Force two-norm initial, final = 0.540788 4.32976e-11 Force max component initial, final = 0.389362 3.43525e-11 Final line search alpha, max atom move = 1 3.43525e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95141 | 0.95141 | 0.95141 | 0.0 | 86.45 Neigh | 0.021731 | 0.021731 | 0.021731 | 0.0 | 1.97 Comm | 0.030638 | 0.030638 | 0.030638 | 0.0 | 2.78 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.09 Other | | 0.09563 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22657 ave 22657 max 22657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22657 Ave neighs/atom = 195.319 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 : 275869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275869 -410.40807 -410.40807 -97.456293 257.27013 -258.36079 -291.27822 -410.40807 0 275900 -410.40857 -410.40857 17.823479 4.9308077 20.254966 28.284665 -410.40857 0 276000 -410.4086 -410.4086 -0.10829769 -1.0907478 -0.11561584 0.88147053 -410.4086 0 276100 -410.4086 -410.4086 0.0040933124 0.010635324 0.23033203 -0.22868741 -410.4086 0 276200 -410.4086 -410.4086 0.28626815 0.2141901 0.66854623 -0.023931896 -410.4086 0 276300 -410.4086 -410.4086 0.011271697 0.028530258 0.010365775 -0.0050809429 -410.4086 0 276400 -410.4086 -410.4086 -0.0085115459 -0.055010585 0.074697343 -0.045221395 -410.4086 0 276500 -410.4086 -410.4086 -0.0057398775 -0.0092077557 -0.014508139 0.0064962624 -410.4086 0 276600 -410.4086 -410.4086 -0.01511892 -0.021130976 -0.022186083 -0.0020397 -410.4086 0 276615 -410.4086 -410.4086 0.0010840262 0.0015209011 0.0056786041 -0.0039474266 -410.4086 0 Loop time of 0.954792 on 1 procs for 746 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.408067478 -410.408601356 -410.408601356 Force two-norm initial, final = 0.408481 6.5413e-06 Force max component initial, final = 0.249395 4.86269e-06 Final line search alpha, max atom move = 1 4.86269e-06 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82499 | 0.82499 | 0.82499 | 0.0 | 86.41 Neigh | 0.018599 | 0.018599 | 0.018599 | 0.0 | 1.95 Comm | 0.026821 | 0.026821 | 0.026821 | 0.0 | 2.81 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.09 Other | | 0.08334 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22672 ave 22672 max 22672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22672 Ave neighs/atom = 195.448 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276615 -410.41615 -410.41615 -7.1798356 268.90198 -235.20564 -55.235847 -410.41615 0 276700 -410.41625 -410.41625 -2.3879702 -1.286121 -0.17137907 -5.7064105 -410.41625 0 276800 -410.41625 -410.41625 -2.248118 -1.6318147 -1.0402317 -4.0723078 -410.41625 0 276900 -410.41626 -410.41626 -0.85343938 -0.5665604 -0.2551267 -1.738631 -410.41626 0 277000 -410.41626 -410.41626 -1.3518387 -0.88414069 -0.37993893 -2.7914365 -410.41626 0 277100 -410.41626 -410.41626 -0.55316667 -0.37401329 -0.1905296 -1.0949571 -410.41626 0 277200 -410.41626 -410.41626 -1.1174718 -0.70858336 -0.24954644 -2.3942857 -410.41626 0 277300 -410.41626 -410.41626 -0.37703669 -0.23815242 -0.081156787 -0.81180086 -410.41626 0 277400 -410.41626 -410.41626 0.23047179 0.12063358 -0.024377599 0.59515938 -410.41626 0 277500 -410.41626 -410.41626 0.26489976 0.16269631 0.041506201 0.59049678 -410.41626 0 277600 -410.41626 -410.41626 0.094896531 0.051058523 -0.006328976 0.23996005 -410.41626 0 277700 -410.41626 -410.41626 0.96274787 0.74976958 0.61377004 1.524704 -410.41626 0 277800 -410.41626 -410.41626 -0.0003833929 -7.5388305e-05 0.00042393155 -0.0014987219 -410.41626 0 277900 -410.41626 -410.41626 -3.9098092e-05 -3.8206723e-05 -4.7815857e-05 -3.1271697e-05 -410.41626 0 277998 -410.41626 -410.41626 6.5346924e-06 7.4466584e-06 1.0995215e-05 1.1622041e-06 -410.41626 0 Loop time of 1.70486 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 = -410.416150873 -410.416256018 -410.416256018 Force two-norm initial, final = 0.311081 1.33406e-08 Force max component initial, final = 0.230219 9.41521e-09 Final line search alpha, max atom move = 1 9.41521e-09 Iterations, force evaluations = 1383 2766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4847 | 1.4847 | 1.4847 | 0.0 | 87.08 Neigh | 0.0221 | 0.0221 | 0.0221 | 0.0 | 1.30 Comm | 0.047294 | 0.047294 | 0.047294 | 0.0 | 2.77 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.02 Modify | 0.001559 | 0.001559 | 0.001559 | 0.0 | 0.09 Other | | 0.1489 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22676 ave 22676 max 22676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22676 Ave neighs/atom = 195.483 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 : 277998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277998 -410.40236 -410.40236 48.640098 214.28182 -220.63579 152.27427 -410.40236 0 278000 -410.4024 -410.4024 20.8811 23.938234 46.372442 -7.6673751 -410.4024 0 278100 -410.40253 -410.40253 2.1760619 1.1682166 0.714462 4.6455071 -410.40253 0 278200 -410.40253 -410.40253 2.1650971 1.4108267 1.1391354 3.9453291 -410.40253 0 278300 -410.40253 -410.40253 0.099893185 0.25100658 0.32773714 -0.27906417 -410.40253 0 278400 -410.40253 -410.40253 0.042772952 0.069144583 -0.021461409 0.080635682 -410.40253 0 278500 -410.40253 -410.40253 -0.011119292 -0.018761105 -0.039888016 0.025291245 -410.40253 0 278571 -410.40253 -410.40253 0.0011441169 0.0036579491 -0.0016270421 0.0014014439 -410.40253 0 Loop time of 0.735611 on 1 procs for 573 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.40236171 -410.402528872 -410.402528872 Force two-norm initial, final = 0.297766 4.30448e-06 Force max component initial, final = 0.188897 3.13147e-06 Final line search alpha, max atom move = 1 3.13147e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61475 | 0.61475 | 0.61475 | 0.0 | 83.57 Neigh | 0.036392 | 0.036392 | 0.036392 | 0.0 | 4.95 Comm | 0.021316 | 0.021316 | 0.021316 | 0.0 | 2.90 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.09 Other | | 0.0624 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22800 ave 22800 max 22800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22800 Ave neighs/atom = 196.552 Neighbor list builds = 62 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 : 278571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278571 -410.36494 -410.36494 73.083934 91.527336 -204.02834 331.75281 -410.36494 0 278600 -410.36572 -410.36572 12.220792 74.449515 -54.647335 16.860196 -410.36572 0 278700 -410.36576 -410.36576 -2.5279005 -1.1229268 -3.3038543 -3.1569204 -410.36576 0 278800 -410.36576 -410.36576 -0.14693422 -0.59101614 -0.36914936 0.51936283 -410.36576 0 278900 -410.36576 -410.36576 0.11984483 0.10670067 0.086534408 0.16629942 -410.36576 0 279000 -410.36576 -410.36576 -0.008658781 -0.04496804 0.017852377 0.0011393205 -410.36576 0 279100 -410.36576 -410.36576 -0.0003484451 -0.00078920517 -0.00034570444 8.9574314e-05 -410.36576 0 279122 -410.36576 -410.36576 -0.00023632033 -0.00045109343 -0.00017049347 -8.7374087e-05 -410.36576 0 Loop time of 0.649825 on 1 procs for 551 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.364943941 -410.365755998 -410.365755998 Force two-norm initial, final = 0.362431 4.2538e-07 Force max component initial, final = 0.284046 3.86231e-07 Final line search alpha, max atom move = 1 3.86231e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55438 | 0.55438 | 0.55438 | 0.0 | 85.31 Neigh | 0.022162 | 0.022162 | 0.022162 | 0.0 | 3.41 Comm | 0.018547 | 0.018547 | 0.018547 | 0.0 | 2.85 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.08 Other | | 0.05406 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22832 ave 22832 max 22832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22832 Ave neighs/atom = 196.828 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 : 279122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279122 -410.30641 -410.30641 144.51801 13.905065 -158.82699 578.47595 -410.30641 0 279200 -410.30849 -410.30849 13.056963 13.1496 31.743164 -5.7218743 -410.30849 0 279300 -410.30851 -410.30851 3.2967023 0.64753711 -0.11872293 9.3612928 -410.30851 0 279400 -410.30851 -410.30851 -0.96298903 0.7830852 -2.0212383 -1.650814 -410.30851 0 279500 -410.30851 -410.30851 -0.52181362 -0.92124501 0.32065962 -0.96485547 -410.30851 0 279600 -410.30851 -410.30851 0.2150649 0.070005753 0.36930978 0.20587917 -410.30851 0 279700 -410.30851 -410.30851 0.0013732398 -0.0018283812 0.001308977 0.0046391237 -410.30851 0 279800 -410.30851 -410.30851 0.0012673823 0.00027276662 0.0053923491 -0.001862969 -410.30851 0 279900 -410.30851 -410.30851 -1.1860254e-05 -7.1376525e-06 -1.4658377e-05 -1.3784733e-05 -410.30851 0 279983 -410.30851 -410.30851 -3.8247048e-07 -3.6549943e-07 -3.3593925e-07 -4.4597277e-07 -410.30851 0 Loop time of 1.11255 on 1 procs for 861 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.306412334 -410.308506181 -410.308506181 Force two-norm initial, final = 0.547486 5.71819e-10 Force max component initial, final = 0.495317 3.81811e-10 Final line search alpha, max atom move = 1 3.81811e-10 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93491 | 0.93491 | 0.93491 | 0.0 | 84.03 Neigh | 0.050117 | 0.050117 | 0.050117 | 0.0 | 4.50 Comm | 0.032202 | 0.032202 | 0.032202 | 0.0 | 2.89 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.09 Other | | 0.09413 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 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 : 279983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279983 -410.2339 -410.2339 189.5823 -104.12041 -117.21908 790.08639 -410.2339 0 280000 -410.23712 -410.23712 1.5654941 -14.247685 6.8342269 12.10994 -410.23712 0 280100 -410.23742 -410.23742 -11.992327 -11.863495 -11.62621 -12.487277 -410.23742 0 280200 -410.23742 -410.23742 -3.0655389 -3.9200604 -3.101997 -2.1745594 -410.23742 0 280300 -410.23742 -410.23742 -0.95224844 -0.40909444 -0.87249241 -1.5751585 -410.23742 0 280400 -410.23742 -410.23742 -0.028224357 -0.04496444 -0.016544597 -0.023164035 -410.23742 0 280500 -410.23742 -410.23742 0.0012717953 0.0081496065 -0.02282953 0.01849531 -410.23742 0 280600 -410.23742 -410.23742 1.758502e-05 -0.00041094638 0.00037935637 8.4345071e-05 -410.23742 0 280606 -410.23742 -410.23742 6.6399736e-05 0.00010936574 1.631702e-05 7.3516445e-05 -410.23742 0 Loop time of 0.812345 on 1 procs for 623 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.233897589 -410.237424816 -410.237424816 Force two-norm initial, final = 0.731734 1.26797e-07 Force max component initial, final = 0.676593 9.36858e-08 Final line search alpha, max atom move = 1 9.36858e-08 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67855 | 0.67855 | 0.67855 | 0.0 | 83.53 Neigh | 0.040675 | 0.040675 | 0.040675 | 0.0 | 5.01 Comm | 0.02385 | 0.02385 | 0.02385 | 0.0 | 2.94 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.09 Other | | 0.0684 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22780 ave 22780 max 22780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22780 Ave neighs/atom = 196.379 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 : 280606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280606 -410.15373 -410.15373 208.40079 -209.67288 -109.99362 944.86886 -410.15373 0 280700 -410.15835 -410.15835 4.1975509 4.3185042 8.364891 -0.090742619 -410.15835 0 280800 -410.15836 -410.15836 0.33944177 -0.23133593 1.1494844 0.10017685 -410.15836 0 280900 -410.15836 -410.15836 -0.73947825 -1.1211027 -0.85119711 -0.24613493 -410.15836 0 281000 -410.15836 -410.15836 -0.0056113371 0.05965772 -0.10556918 0.029077444 -410.15836 0 281046 -410.15836 -410.15836 0.012073105 0.022177083 0.0055264824 0.0085157506 -410.15836 0 Loop time of 0.549812 on 1 procs for 440 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.153730001 -410.158361794 -410.158361794 Force two-norm initial, final = 0.879536 2.54372e-05 Force max component initial, final = 0.809291 1.90028e-05 Final line search alpha, max atom move = 1 1.90028e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46253 | 0.46253 | 0.46253 | 0.0 | 84.13 Neigh | 0.024365 | 0.024365 | 0.024365 | 0.0 | 4.43 Comm | 0.016158 | 0.016158 | 0.016158 | 0.0 | 2.94 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.09 Other | | 0.04621 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22752 ave 22752 max 22752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22752 Ave neighs/atom = 196.138 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 : 281046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281046 -410.07109 -410.07109 220.22463 -283.23308 -86.210736 1030.1177 -410.07109 0 281100 -410.07611 -410.07611 11.009815 -10.67764 19.937925 23.769159 -410.07611 0 281200 -410.07623 -410.07623 -3.2751364 -2.5866724 -5.1170944 -2.1216424 -410.07623 0 281300 -410.07624 -410.07624 0.13603082 0.076453513 0.42540799 -0.093769047 -410.07624 0 281400 -410.07624 -410.07624 -0.18918091 -0.135517 -0.21308139 -0.21894433 -410.07624 0 281500 -410.07624 -410.07624 0.07831724 -0.19701172 0.13587669 0.29608675 -410.07624 0 281600 -410.07624 -410.07624 -0.0039272315 -0.022718335 0.020944473 -0.010007833 -410.07624 0 281676 -410.07624 -410.07624 -0.0096314438 -0.0036080633 -0.0071853203 -0.018100948 -410.07624 0 Loop time of 0.804096 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 = -410.071088003 -410.076235312 -410.076235312 Force two-norm initial, final = 0.963802 1.76549e-05 Force max component initial, final = 0.882499 1.55035e-05 Final line search alpha, max atom move = 1 1.55035e-05 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66796 | 0.66796 | 0.66796 | 0.0 | 83.07 Neigh | 0.043921 | 0.043921 | 0.043921 | 0.0 | 5.46 Comm | 0.023842 | 0.023842 | 0.023842 | 0.0 | 2.97 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.08 Other | | 0.06753 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22736 ave 22736 max 22736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22736 Ave neighs/atom = 196 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 : 281676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281676 -409.98971 -409.98971 194.63972 -348.26091 -79.813141 1011.9932 -409.98971 0 281700 -409.99419 -409.99419 -19.550563 33.636906 -51.839564 -40.44903 -409.99419 0 281800 -409.99452 -409.99452 2.0275238 11.961389 11.733573 -17.61239 -409.99452 0 281900 -409.99455 -409.99455 5.8353656 10.462002 11.62479 -4.580696 -409.99455 0 282000 -409.99456 -409.99456 4.6585884 7.1406127 7.628538 -0.79338542 -409.99456 0 282100 -409.99456 -409.99456 1.1501208 0.94934646 1.3946733 1.1063427 -409.99456 0 282200 -409.99456 -409.99456 0.033028443 0.0081433331 -0.35974573 0.45068773 -409.99456 0 282300 -409.99456 -409.99456 0.076530387 0.10267264 0.1352005 -0.0082819769 -409.99456 0 282400 -409.99456 -409.99456 0.061488215 0.048223138 0.073490161 0.062751347 -409.99456 0 282500 -409.99456 -409.99456 0.0017039616 -0.0018050478 0.0010363008 0.0058806317 -409.99456 0 282600 -409.99456 -409.99456 4.1558805e-06 -3.9663028e-05 0.00011072931 -5.8598637e-05 -409.99456 0 282700 -409.99456 -409.99456 -2.9933584e-06 -5.8766764e-06 -3.2047927e-06 1.0139394e-07 -409.99456 0 282800 -409.99456 -409.99456 -2.5302749e-09 -5.3046664e-09 5.6322098e-10 -2.8493793e-09 -409.99456 0 282850 -409.99456 -409.99456 2.2063259e-09 8.4251265e-09 -2.3311581e-09 5.2500939e-10 -409.99456 0 Loop time of 1.60612 on 1 procs for 1174 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.989706439 -409.99456434 -409.99456434 Force two-norm initial, final = 0.9634 7.79815e-12 Force max component initial, final = 0.867163 7.22282e-12 Final line search alpha, max atom move = 1 7.22282e-12 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2513 | 1.2513 | 1.2513 | 0.0 | 77.91 Neigh | 0.17624 | 0.17624 | 0.17624 | 0.0 | 10.97 Comm | 0.051367 | 0.051367 | 0.051367 | 0.0 | 3.20 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.02 Modify | 0.0012894 | 0.0012894 | 0.0012894 | 0.0 | 0.08 Other | | 0.1257 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22772 ave 22772 max 22772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22772 Ave neighs/atom = 196.31 Neighbor list builds = 317 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282850 -409.91267 -409.91267 143.31609 -401.59873 -99.931337 931.47833 -409.91267 0 282900 -409.91665 -409.91665 -7.5054307 -1.2756626 -19.883108 -1.3575217 -409.91665 0 283000 -409.91676 -409.91676 17.015378 12.679439 13.648989 24.717706 -409.91676 0 283100 -409.91676 -409.91676 -0.4604847 -1.0053052 0.32274533 -0.69889425 -409.91676 0 283200 -409.91676 -409.91676 0.021772603 -0.10863832 0.046428576 0.12752755 -409.91676 0 283300 -409.91676 -409.91676 0.053433268 0.05772836 0.062823682 0.039747762 -409.91676 0 283400 -409.91676 -409.91676 -8.8087004e-05 -7.3831943e-05 -8.8836498e-05 -0.00010159257 -409.91676 0 283453 -409.91676 -409.91676 7.6430119e-06 -1.2969989e-06 4.3409739e-05 -1.9183705e-05 -409.91676 0 Loop time of 0.774226 on 1 procs for 603 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.912673263 -409.916758912 -409.916758912 Force two-norm initial, final = 0.91322 4.34588e-08 Force max component initial, final = 0.798328 3.72089e-08 Final line search alpha, max atom move = 1 3.72089e-08 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65067 | 0.65067 | 0.65067 | 0.0 | 84.04 Neigh | 0.035129 | 0.035129 | 0.035129 | 0.0 | 4.54 Comm | 0.022552 | 0.022552 | 0.022552 | 0.0 | 2.91 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.09 Other | | 0.06506 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23008 ave 23008 max 23008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23008 Ave neighs/atom = 198.345 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 : 283453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283453 -409.84273 -409.84273 115.64105 -386.17749 -96.500879 829.6015 -409.84273 0 283500 -409.84591 -409.84591 -21.210961 -48.2845 62.446833 -77.795215 -409.84591 0 283600 -409.84599 -409.84599 1.1466479 1.3230148 0.13212069 1.9848082 -409.84599 0 283700 -409.84599 -409.84599 0.90111825 1.8557761 1.4673859 -0.61980731 -409.84599 0 283800 -409.84599 -409.84599 0.16302985 0.31633951 -0.061548829 0.23429887 -409.84599 0 283900 -409.84599 -409.84599 -0.00052363352 -0.0013592379 -0.00049824094 0.00028657829 -409.84599 0 284000 -409.84599 -409.84599 4.0439065e-06 -3.1556498e-05 4.7426336e-05 -3.7381184e-06 -409.84599 0 284100 -409.84599 -409.84599 -2.5326221e-07 -3.2778088e-07 -1.6786247e-07 -2.6414328e-07 -409.84599 0 284200 -409.84599 -409.84599 -6.9661558e-09 -1.0314547e-08 -8.7026644e-10 -9.7136534e-09 -409.84599 0 284282 -409.84599 -409.84599 -5.3778088e-10 -1.7668788e-09 -1.5298015e-09 1.6833377e-09 -409.84599 0 Loop time of 1.07242 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 = -409.842727846 -409.845993183 -409.845993183 Force two-norm initial, final = 0.824088 4.34454e-12 Force max component initial, final = 0.711124 1.51513e-12 Final line search alpha, max atom move = 1 1.51513e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91176 | 0.91176 | 0.91176 | 0.0 | 85.02 Neigh | 0.035383 | 0.035383 | 0.035383 | 0.0 | 3.30 Comm | 0.030718 | 0.030718 | 0.030718 | 0.0 | 2.86 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.00098944 | 0.00098944 | 0.00098944 | 0.0 | 0.09 Other | | 0.09338 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23000 ave 23000 max 23000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23000 Ave neighs/atom = 198.276 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 : 284282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284282 -409.78218 -409.78218 85.762839 -345.07197 -93.510259 695.87074 -409.78218 0 284300 -409.78433 -409.78433 -48.41509 -61.332527 -44.645273 -39.267471 -409.78433 0 284400 -409.78456 -409.78456 -0.94044646 -0.27107586 2.0033031 -4.5535667 -409.78456 0 284500 -409.78456 -409.78456 0.88778313 0.43132858 1.8721001 0.35992076 -409.78456 0 284600 -409.78456 -409.78456 -0.34032974 -0.42605402 -0.31249905 -0.28243614 -409.78456 0 284700 -409.78456 -409.78456 -0.008028739 -0.04325389 -0.037210793 0.056378466 -409.78456 0 284800 -409.78456 -409.78456 -4.50049e-05 -1.5432747e-05 -0.00011315777 -6.4241813e-06 -409.78456 0 284900 -409.78456 -409.78456 -1.8526979e-08 6.6915573e-07 -6.3185706e-07 -9.2879605e-08 -409.78456 0 285000 -409.78456 -409.78456 1.9443427e-09 1.653097e-09 -6.0205342e-09 1.0200465e-08 -409.78456 0 285100 -409.78456 -409.78456 4.1098313e-09 1.1686316e-08 -2.7888379e-09 3.4320158e-09 -409.78456 0 285108 -409.78456 -409.78456 -1.0924703e-08 -5.4968034e-09 -1.592518e-08 -1.1352126e-08 -409.78456 0 Loop time of 1.01977 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 = -409.782184994 -409.78456251 -409.78456251 Force two-norm initial, final = 0.701189 1.80521e-11 Force max component initial, final = 0.596573 1.3654e-11 Final line search alpha, max atom move = 1 1.3654e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87697 | 0.87697 | 0.87697 | 0.0 | 86.00 Neigh | 0.024638 | 0.024638 | 0.024638 | 0.0 | 2.42 Comm | 0.028895 | 0.028895 | 0.028895 | 0.0 | 2.83 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.09 Other | | 0.08819 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22996 ave 22996 max 22996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22996 Ave neighs/atom = 198.241 Neighbor list builds = 49 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285108 -409.73255 -409.73255 55.884299 -290.95623 -90.13595 548.74508 -409.73255 0 285200 -409.73407 -409.73407 -3.8052224 -2.3327786 -6.7378576 -2.345031 -409.73407 0 285300 -409.73408 -409.73408 -2.4434219 -1.2137809 -2.4898116 -3.6266731 -409.73408 0 285400 -409.73408 -409.73408 -0.50171593 -0.45960403 -0.35437359 -0.69117019 -409.73408 0 285500 -409.73408 -409.73408 -0.017574849 0.081135114 -0.25440003 0.12054037 -409.73408 0 285600 -409.73408 -409.73408 -0.042348221 0.030248067 -0.069777397 -0.087515333 -409.73408 0 285700 -409.73408 -409.73408 -0.0038832178 -0.0025070867 0.00043859961 -0.0095811663 -409.73408 0 285800 -409.73408 -409.73408 -0.00024739578 -0.00032303884 -0.00026468891 -0.00015445959 -409.73408 0 285900 -409.73408 -409.73408 -1.9743456e-08 -6.6655577e-08 1.1948969e-08 -4.5237617e-09 -409.73408 0 286000 -409.73408 -409.73408 1.0294301e-08 2.419419e-08 1.3049717e-08 -6.3610053e-09 -409.73408 0 Loop time of 1.10406 on 1 procs for 892 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.732549933 -409.734077851 -409.734077851 Force two-norm initial, final = 0.563092 2.43612e-11 Force max component initial, final = 0.470498 2.07494e-11 Final line search alpha, max atom move = 1 2.07494e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95862 | 0.95862 | 0.95862 | 0.0 | 86.83 Neigh | 0.017138 | 0.017138 | 0.017138 | 0.0 | 1.55 Comm | 0.030627 | 0.030627 | 0.030627 | 0.0 | 2.77 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00098658 | 0.00098658 | 0.00098658 | 0.0 | 0.09 Other | | 0.09652 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23012 ave 23012 max 23012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23012 Ave neighs/atom = 198.379 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 : 286000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286000 -409.6946 -409.6946 45.177594 -212.02502 -74.313053 421.87085 -409.6946 0 286100 -409.69549 -409.69549 5.6363818 11.900173 5.0866636 -0.077691357 -409.69549 0 286200 -409.6955 -409.6955 0.5817798 0.63101255 0.21741607 0.89691077 -409.6955 0 286300 -409.6955 -409.6955 -0.21421875 -0.30153137 -0.46311222 0.12198735 -409.6955 0 286400 -409.6955 -409.6955 0.0040061487 0.0072876849 0.00094652083 0.0037842403 -409.6955 0 286500 -409.6955 -409.6955 -2.1604161e-05 -0.00015473522 0.00011987333 -2.9950592e-05 -409.6955 0 286509 -409.6955 -409.6955 -1.3269356e-06 3.6159296e-06 -1.6645127e-05 9.0483902e-06 -409.6955 0 Loop time of 0.656328 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 = -409.6946026 -409.695495635 -409.695495635 Force two-norm initial, final = 0.428964 2.64405e-08 Force max component initial, final = 0.361746 1.42738e-08 Final line search alpha, max atom move = 1 1.42738e-08 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56053 | 0.56053 | 0.56053 | 0.0 | 85.40 Neigh | 0.019108 | 0.019108 | 0.019108 | 0.0 | 2.91 Comm | 0.01877 | 0.01877 | 0.01877 | 0.0 | 2.86 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.09 Other | | 0.05723 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 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 : 286509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286509 -409.66894 -409.66894 30.2022 -131.89877 -61.226738 283.73211 -409.66894 0 286600 -409.66934 -409.66934 -4.0951223 -2.2766692 -1.4558023 -8.5528952 -409.66934 0 286700 -409.66934 -409.66934 0.26872911 0.12849883 0.33230335 0.34538515 -409.66934 0 286800 -409.66934 -409.66934 0.043376469 -0.0035300077 0.087575884 0.046083532 -409.66934 0 286900 -409.66934 -409.66934 0.010524985 0.011456943 -0.012777182 0.032895195 -409.66934 0 287000 -409.66934 -409.66934 0.010897319 0.038328113 -0.0019841032 -0.0036520514 -409.66934 0 287100 -409.66934 -409.66934 0.00031350948 0.0011474601 2.2777949e-05 -0.00022970964 -409.66934 0 287173 -409.66934 -409.66934 -0.00030736974 -0.00036735111 4.5013652e-07 -0.00055520824 -409.66934 0 Loop time of 0.78815 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 = -409.668935663 -409.66934334 -409.66934334 Force two-norm initial, final = 0.286473 5.80337e-07 Force max component initial, final = 0.243311 4.76078e-07 Final line search alpha, max atom move = 1 4.76078e-07 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68442 | 0.68442 | 0.68442 | 0.0 | 86.84 Neigh | 0.012768 | 0.012768 | 0.012768 | 0.0 | 1.62 Comm | 0.021908 | 0.021908 | 0.021908 | 0.0 | 2.78 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.09 Other | | 0.06824 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 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 : 287173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287173 -409.65583 -409.65583 13.807792 -50.385022 -49.357645 141.16604 -409.65583 0 287200 -409.65593 -409.65593 -11.771953 -18.289147 -6.1871509 -10.83956 -409.65593 0 287300 -409.65593 -409.65593 0.5086636 0.5115584 1.1478813 -0.13344888 -409.65593 0 287400 -409.65593 -409.65593 0.20507687 0.66040059 0.30390736 -0.34907734 -409.65593 0 287500 -409.65593 -409.65593 0.10477429 -0.0029397359 0.30293147 0.014331122 -409.65593 0 287600 -409.65593 -409.65593 -0.014163236 -0.024581655 0.00015884866 -0.018066902 -409.65593 0 287700 -409.65593 -409.65593 -2.9936591e-05 -0.000982319 0.00066104599 0.00023146324 -409.65593 0 287800 -409.65593 -409.65593 5.4234179e-06 -6.26123e-07 -1.7674106e-06 1.8663787e-05 -409.65593 0 287900 -409.65593 -409.65593 -2.9003709e-08 1.0586396e-07 -1.3453911e-07 -5.8335981e-08 -409.65593 0 288000 -409.65593 -409.65593 -2.8251783e-08 -2.5363994e-08 -2.3762278e-08 -3.5629076e-08 -409.65593 0 288100 -409.65593 -409.65593 -1.4152058e-09 -7.1563994e-10 -4.8342369e-09 1.3042594e-09 -409.65593 0 288111 -409.65593 -409.65593 1.2747232e-09 3.800363e-09 4.1910777e-09 -4.1672712e-09 -409.65593 0 Loop time of 1.13683 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 = -409.655826074 -409.655933866 -409.655933866 Force two-norm initial, final = 0.142338 6.80155e-12 Force max component initial, final = 0.121061 3.59433e-12 Final line search alpha, max atom move = 1 3.59433e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99645 | 0.99645 | 0.99645 | 0.0 | 87.65 Neigh | 0.0067148 | 0.0067148 | 0.0067148 | 0.0 | 0.59 Comm | 0.031451 | 0.031451 | 0.031451 | 0.0 | 2.77 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.02 Modify | 0.0010195 | 0.0010195 | 0.0010195 | 0.0 | 0.09 Other | | 0.101 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22992 ave 22992 max 22992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22992 Ave neighs/atom = 198.207 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288111 -409.65542 -409.65542 -2.6855486 31.834282 -38.100925 -1.7900025 -409.65542 0 288200 -409.65543 -409.65543 -1.0009515 -0.45232448 -1.3541917 -1.1963384 -409.65543 0 288300 -409.65543 -409.65543 0.0029936157 -0.034450357 0.036881661 0.0065495431 -409.65543 0 288400 -409.65543 -409.65543 -0.015540346 -0.017621854 -0.0021951665 -0.026804018 -409.65543 0 288465 -409.65543 -409.65543 0.0063247237 0.0057048459 0.0052785907 0.0079907343 -409.65543 0 Loop time of 0.422718 on 1 procs for 354 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.65542105 -409.655428392 -409.655428392 Force two-norm initial, final = 0.0440469 1.08605e-05 Force max component initial, final = 0.0326753 6.85284e-06 Final line search alpha, max atom move = 1 6.85284e-06 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37219 | 0.37219 | 0.37219 | 0.0 | 88.05 Neigh | 0.001379 | 0.001379 | 0.001379 | 0.0 | 0.33 Comm | 0.011634 | 0.011634 | 0.011634 | 0.0 | 2.75 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.09 Other | | 0.03708 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22984 ave 22984 max 22984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22984 Ave neighs/atom = 198.138 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 : 288465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288465 -409.66776 -409.66776 -18.098353 114.23004 -26.911848 -141.61325 -409.66776 0 288500 -409.66786 -409.66786 -0.67482801 -4.7327762 4.8774153 -2.1691231 -409.66786 0 288600 -409.66787 -409.66787 -0.75808476 -0.85105566 -0.58146482 -0.84173379 -409.66787 0 288700 -409.66787 -409.66787 0.26745812 1.4243851 -0.096338415 -0.52567229 -409.66787 0 288800 -409.66787 -409.66787 0.073506612 -0.20748537 0.37110614 0.056899064 -409.66787 0 288900 -409.66787 -409.66787 0.0030861131 0.0033531563 0.0025735528 0.0033316303 -409.66787 0 289000 -409.66787 -409.66787 9.3551844e-05 4.7225629e-05 1.4812396e-05 0.00021861751 -409.66787 0 289100 -409.66787 -409.66787 1.358181e-06 1.2519864e-06 -5.5655151e-07 3.3791081e-06 -409.66787 0 289200 -409.66787 -409.66787 1.8894694e-06 1.9256546e-06 1.895773e-06 1.8469805e-06 -409.66787 0 289300 -409.66787 -409.66787 -1.1846317e-08 1.8345943e-09 -2.6141213e-08 -1.1232331e-08 -409.66787 0 289400 -409.66787 -409.66787 3.9356011e-08 4.4540384e-08 1.5495842e-08 5.8031808e-08 -409.66787 0 289500 -409.66787 -409.66787 7.513367e-10 -1.1376284e-09 -2.7634833e-09 6.1551218e-09 -409.66787 0 289537 -409.66787 -409.66787 -3.4388669e-10 -1.938451e-09 -1.5561171e-10 1.0624027e-09 -409.66787 0 Loop time of 1.29483 on 1 procs for 1072 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.667757919 -409.667865401 -409.667865401 Force two-norm initial, final = 0.163303 2.37715e-12 Force max component initial, final = 0.121447 1.66224e-12 Final line search alpha, max atom move = 1 1.66224e-12 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.136 | 1.136 | 1.136 | 0.0 | 87.73 Neigh | 0.0066049 | 0.0066049 | 0.0066049 | 0.0 | 0.51 Comm | 0.035763 | 0.035763 | 0.035763 | 0.0 | 2.76 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.02 Modify | 0.0011601 | 0.0011601 | 0.0011601 | 0.0 | 0.09 Other | | 0.1151 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22976 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 198.069 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 : 289537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289537 -409.69276 -409.69276 -31.297985 196.35589 -15.278367 -274.97148 -409.69276 0 289600 -409.69316 -409.69316 0.76429218 -3.0476532 5.2906381 0.049891678 -409.69316 0 289700 -409.69316 -409.69316 0.031105832 0.19245692 -1.5524268 1.4532874 -409.69316 0 289800 -409.69316 -409.69316 -0.43665042 0.60267152 -1.1685438 -0.74407901 -409.69316 0 289900 -409.69316 -409.69316 -7.2671247e-05 -0.0038858748 0.0026891975 0.00097866353 -409.69316 0 290000 -409.69316 -409.69316 0.0050958646 0.0060655345 0.0043439794 0.00487808 -409.69316 0 290100 -409.69316 -409.69316 -1.1712933e-05 -1.1469991e-05 1.3403679e-05 -3.7072488e-05 -409.69316 0 290200 -409.69316 -409.69316 4.4769933e-09 1.2361591e-07 -1.1859657e-07 8.4116408e-09 -409.69316 0 290300 -409.69316 -409.69316 8.3840614e-10 7.0609897e-10 1.3912352e-09 4.1788427e-10 -409.69316 0 290301 -409.69316 -409.69316 -4.2628094e-09 -4.5429451e-09 9.9383489e-09 -1.8183832e-08 -409.69316 0 Loop time of 0.94828 on 1 procs for 764 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.692763315 -409.693161595 -409.693161595 Force two-norm initial, final = 0.301308 1.84333e-11 Force max component initial, final = 0.235809 1.55951e-11 Final line search alpha, max atom move = 1 1.55951e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81786 | 0.81786 | 0.81786 | 0.0 | 86.25 Neigh | 0.019958 | 0.019958 | 0.019958 | 0.0 | 2.10 Comm | 0.026837 | 0.026837 | 0.026837 | 0.0 | 2.83 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.09 Other | | 0.08257 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22964 ave 22964 max 22964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22964 Ave neighs/atom = 197.966 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 : 290301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290301 -409.73023 -409.73023 -41.033189 277.85141 -2.6289155 -398.32207 -409.73023 0 290400 -409.73108 -409.73108 7.1499799 13.029664 5.8621177 2.5581579 -409.73108 0 290500 -409.73108 -409.73108 -0.026451529 -0.055978468 0.1649849 -0.18836102 -409.73108 0 290600 -409.73108 -409.73108 -0.041378948 -0.032619509 -0.036433427 -0.055083907 -409.73108 0 290629 -409.73108 -409.73108 0.030588215 0.055796288 0.019316442 0.016651914 -409.73108 0 Loop time of 0.429275 on 1 procs for 328 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.730226909 -409.731084953 -409.731084953 Force two-norm initial, final = 0.433213 5.4489e-05 Force max component initial, final = 0.341575 4.78356e-05 Final line search alpha, max atom move = 1 4.78356e-05 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34998 | 0.34998 | 0.34998 | 0.0 | 81.53 Neigh | 0.029857 | 0.029857 | 0.029857 | 0.0 | 6.96 Comm | 0.013019 | 0.013019 | 0.013019 | 0.0 | 3.03 Output | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.02 Modify | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.09 Other | | 0.03599 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22972 ave 22972 max 22972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22972 Ave neighs/atom = 198.034 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 : 290629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290629 -409.77975 -409.77975 -47.914606 355.71118 11.263372 -510.71837 -409.77975 0 290700 -409.78118 -409.78118 2.8977381 22.25694 -29.684192 16.120466 -409.78118 0 290800 -409.7812 -409.7812 -2.2910733 -1.2161867 -4.3878177 -1.2692153 -409.7812 0 290900 -409.7812 -409.7812 -0.03992342 -0.13553746 0.26912925 -0.25336205 -409.7812 0 291000 -409.7812 -409.7812 0.11910197 0.15515761 -0.023153167 0.22530145 -409.7812 0 291100 -409.7812 -409.7812 0.0056299341 -0.00060479449 0.0029085411 0.014586056 -409.7812 0 291200 -409.7812 -409.7812 1.1910539e-05 1.4592712e-05 -6.5258405e-07 2.179149e-05 -409.7812 0 291300 -409.7812 -409.7812 1.2766717e-06 2.0128918e-06 1.8545913e-06 -3.7467875e-08 -409.7812 0 291400 -409.7812 -409.7812 -9.8426689e-10 3.2362956e-08 4.3204071e-09 -3.9636163e-08 -409.7812 0 291466 -409.7812 -409.7812 -5.7785352e-10 2.543431e-09 -6.1774901e-10 -3.6592425e-09 -409.7812 0 Loop time of 1.05633 on 1 procs for 837 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.779746654 -409.781197474 -409.781197474 Force two-norm initial, final = 0.555638 4.5509e-12 Force max component initial, final = 0.437929 3.13817e-12 Final line search alpha, max atom move = 1 3.13817e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90178 | 0.90178 | 0.90178 | 0.0 | 85.37 Neigh | 0.030032 | 0.030032 | 0.030032 | 0.0 | 2.84 Comm | 0.030521 | 0.030521 | 0.030521 | 0.0 | 2.89 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.02 Modify | 0.00092888 | 0.00092888 | 0.00092888 | 0.0 | 0.09 Other | | 0.09286 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22956 ave 22956 max 22956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22956 Ave neighs/atom = 197.897 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 : 291466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291466 -409.84051 -409.84051 -66.225013 407.77493 23.868344 -630.31831 -409.84051 0 291500 -409.84256 -409.84256 32.33282 58.201648 28.609237 10.187576 -409.84256 0 291600 -409.84268 -409.84268 -7.5945395 0.18195937 -0.36205482 -22.603523 -409.84268 0 291700 -409.8427 -409.8427 -4.2901167 -3.4091733 -2.0653322 -7.3958445 -409.8427 0 291800 -409.8427 -409.8427 0.92755641 0.52469171 0.67862931 1.5793482 -409.8427 0 291900 -409.8427 -409.8427 -0.28843769 -0.45812397 -0.03676768 -0.37042141 -409.8427 0 292000 -409.8427 -409.8427 -0.0096368728 -0.021868076 0.017515848 -0.02455839 -409.8427 0 292100 -409.8427 -409.8427 0.00095276542 0.0016542462 0.0017050706 -0.00050102049 -409.8427 0 292183 -409.8427 -409.8427 8.3000355e-06 0.00011596874 -9.3636748e-05 2.5681122e-06 -409.8427 0 Loop time of 1.0457 on 1 procs for 717 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.840506633 -409.842702686 -409.842702686 Force two-norm initial, final = 0.670657 1.7658e-07 Force max component initial, final = 0.540437 9.93945e-08 Final line search alpha, max atom move = 1 9.93945e-08 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79413 | 0.79413 | 0.79413 | 0.0 | 75.94 Neigh | 0.13299 | 0.13299 | 0.13299 | 0.0 | 12.72 Comm | 0.034625 | 0.034625 | 0.034625 | 0.0 | 3.31 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.08 Other | | 0.08293 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22976 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 198.069 Neighbor list builds = 234 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292183 -409.91088 -409.91088 -93.947241 432.15842 36.279291 -750.27943 -409.91088 0 292200 -409.91362 -409.91362 -146.87918 -119.54138 -208.33938 -112.75679 -409.91362 0 292300 -409.9139 -409.9139 -0.52089578 0.080312778 0.41781654 -2.0608167 -409.9139 0 292400 -409.91391 -409.91391 -0.44984877 -1.3373518 0.21115379 -0.22334827 -409.91391 0 292500 -409.91391 -409.91391 -0.15399225 -0.047835527 -0.31202508 -0.10211614 -409.91391 0 292600 -409.91391 -409.91391 -2.4390069e-05 -2.64391e-05 -2.6500709e-06 -4.4081035e-05 -409.91391 0 292700 -409.91391 -409.91391 1.3347076e-06 1.3783054e-06 1.2068658e-06 1.4189516e-06 -409.91391 0 292800 -409.91391 -409.91391 -3.460577e-08 -6.2421782e-08 1.6955476e-09 -4.3091077e-08 -409.91391 0 292824 -409.91391 -409.91391 -5.5829237e-09 -2.4565156e-09 -1.6023127e-08 1.7308715e-09 -409.91391 0 Loop time of 0.765445 on 1 procs for 641 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.9108778 -409.913905217 -409.913905217 Force two-norm initial, final = 0.773823 2.07068e-11 Force max component initial, final = 0.643223 1.37362e-11 Final line search alpha, max atom move = 1 1.37362e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6522 | 0.6522 | 0.6522 | 0.0 | 85.21 Neigh | 0.024045 | 0.024045 | 0.024045 | 0.0 | 3.14 Comm | 0.022206 | 0.022206 | 0.022206 | 0.0 | 2.90 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.09 Other | | 0.06611 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22772 ave 22772 max 22772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22772 Ave neighs/atom = 196.31 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 : 292824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292824 -409.98858 -409.98858 -123.22023 428.04548 46.034364 -843.74054 -409.98858 0 292900 -409.99237 -409.99237 14.729293 13.009372 13.542295 17.636212 -409.99237 0 293000 -409.99241 -409.99241 -0.22409401 -0.65263361 0.40807032 -0.42771874 -409.99241 0 293100 -409.99241 -409.99241 -0.15850296 0.16362389 0.045863311 -0.6849961 -409.99241 0 293200 -409.99241 -409.99241 0.012373261 -0.048764397 0.32332733 -0.23744315 -409.99241 0 293300 -409.99241 -409.99241 -0.0060893694 0.0012479531 -0.014840091 -0.0046759699 -409.99241 0 293400 -409.99241 -409.99241 -0.0030402726 -0.0092273661 -0.0014043837 0.0015109322 -409.99241 0 293420 -409.99241 -409.99241 -0.00053427079 -0.0013699805 5.4532942e-05 -0.00028736479 -409.99241 0 Loop time of 0.716914 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 = -409.988578575 -409.992414823 -409.992414823 Force two-norm initial, final = 0.846628 1.50741e-06 Force max component initial, final = 0.723253 1.17378e-06 Final line search alpha, max atom move = 1 1.17378e-06 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6072 | 0.6072 | 0.6072 | 0.0 | 84.70 Neigh | 0.026373 | 0.026373 | 0.026373 | 0.0 | 3.68 Comm | 0.021056 | 0.021056 | 0.021056 | 0.0 | 2.94 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.09 Other | | 0.0615 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22757 ave 22757 max 22757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22757 Ave neighs/atom = 196.181 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 : 293420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293420 -410.07092 -410.07092 -205.18193 301.96719 43.738055 -961.25104 -410.07092 0 293500 -410.07554 -410.07554 -2.5913652 -29.49514 21.930982 -0.20993705 -410.07554 0 293600 -410.07563 -410.07563 -3.9586948 -1.4542386 -7.7393559 -2.68249 -410.07563 0 293700 -410.07563 -410.07563 0.38633242 2.8502188 1.1061376 -2.7973591 -410.07563 0 293800 -410.07563 -410.07563 -0.15141424 -0.19528285 -0.31794962 0.058989736 -410.07563 0 293900 -410.07563 -410.07563 0.0033408634 -0.069924268 -0.055335116 0.13528197 -410.07563 0 294000 -410.07563 -410.07563 -0.020823086 -0.04754331 -0.08432584 0.069399891 -410.07563 0 294100 -410.07563 -410.07563 0.0097554778 0.018739914 0.018244977 -0.0077184572 -410.07563 0 294200 -410.07563 -410.07563 0.0024959243 0.002702165 0.002474962 0.002310646 -410.07563 0 294300 -410.07563 -410.07563 2.1257756e-05 -1.8889906e-05 2.1141316e-05 6.1521858e-05 -410.07563 0 294400 -410.07563 -410.07563 -1.5716765e-07 -1.55022e-07 -1.7176227e-07 -1.4471868e-07 -410.07563 0 294499 -410.07563 -410.07563 8.5775758e-09 1.2523786e-08 5.5973265e-09 7.611615e-09 -410.07563 0 Loop time of 1.33485 on 1 procs for 1079 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.07092172 -410.075632588 -410.075632588 Force two-norm initial, final = 0.902892 1.4463e-11 Force max component initial, final = 0.823848 1.07284e-11 Final line search alpha, max atom move = 1 1.07284e-11 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1315 | 1.1315 | 1.1315 | 0.0 | 84.77 Neigh | 0.046792 | 0.046792 | 0.046792 | 0.0 | 3.51 Comm | 0.039004 | 0.039004 | 0.039004 | 0.0 | 2.92 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.02 Modify | 0.0011625 | 0.0011625 | 0.0011625 | 0.0 | 0.09 Other | | 0.1161 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22784 ave 22784 max 22784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22784 Ave neighs/atom = 196.414 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 : 294499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294499 -410.15502 -410.15502 -273.27057 164.72323 65.002615 -1049.5375 -410.15502 0 294500 -410.1553 -410.1553 295.89545 396.50433 349.85527 141.32676 -410.1553 0 294600 -410.1603 -410.1603 -8.3883144 -5.8459066 1.0546144 -20.373651 -410.1603 0 294700 -410.16032 -410.16032 0.0022264869 0.08294998 1.8357772 -1.9120477 -410.16032 0 294800 -410.16032 -410.16032 -0.68787728 -0.8118279 -1.3515972 0.099793237 -410.16032 0 294900 -410.16032 -410.16032 0.6559447 0.31743354 0.95370674 0.69669382 -410.16032 0 295000 -410.16032 -410.16032 0.18260056 0.23139908 0.0059696912 0.31043292 -410.16032 0 295100 -410.16032 -410.16032 0.68952427 0.48771525 0.79334772 0.78750985 -410.16032 0 295200 -410.16032 -410.16032 -0.000377109 -0.0049969129 -0.00040986952 0.0042754554 -410.16032 0 295300 -410.16032 -410.16032 2.8359085e-07 -1.5460352e-06 -1.4187943e-06 3.815602e-06 -410.16032 0 295400 -410.16032 -410.16032 8.2075066e-09 1.9535605e-09 -1.8910496e-08 4.1579455e-08 -410.16032 0 295454 -410.16032 -410.16032 6.0711006e-09 9.0715433e-09 1.0574189e-09 8.0843396e-09 -410.16032 0 Loop time of 1.1848 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 = -410.155022608 -410.160324267 -410.160324267 Force two-norm initial, final = 0.951393 1.16332e-11 Force max component initial, final = 0.899306 7.76935e-12 Final line search alpha, max atom move = 1 7.76935e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0049 | 1.0049 | 1.0049 | 0.0 | 84.81 Neigh | 0.041761 | 0.041761 | 0.041761 | 0.0 | 3.52 Comm | 0.034313 | 0.034313 | 0.034313 | 0.0 | 2.90 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.0011075 | 0.0011075 | 0.0011075 | 0.0 | 0.09 Other | | 0.1025 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22800 ave 22800 max 22800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22800 Ave neighs/atom = 196.552 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 : 295454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295454 -410.23808 -410.23808 -337.83222 -14.007277 77.020412 -1076.5098 -410.23808 0 295500 -410.24333 -410.24333 -30.516565 -68.224799 0.72129767 -24.046193 -410.24333 0 295600 -410.24346 -410.24346 -3.8116866 3.4547162 -7.0004877 -7.8892882 -410.24346 0 295700 -410.24347 -410.24347 -2.4604213 -6.5678659 -1.35356 0.54016203 -410.24347 0 295800 -410.24347 -410.24347 -0.51346134 -0.90407564 -0.99796482 0.36165643 -410.24347 0 295900 -410.24347 -410.24347 -0.46634252 -0.82871011 -0.54658514 -0.023732304 -410.24347 0 296000 -410.24347 -410.24347 0.21289819 0.037358714 0.030950556 0.57038529 -410.24347 0 296100 -410.24347 -410.24347 -6.2617949e-05 0.016315919 0.017493713 -0.033997486 -410.24347 0 296200 -410.24347 -410.24347 0.0069160601 0.011091572 -0.0042422401 0.013898849 -410.24347 0 296300 -410.24347 -410.24347 1.6975748e-05 2.390454e-05 1.6320484e-05 1.0702219e-05 -410.24347 0 296400 -410.24347 -410.24347 5.3646236e-08 1.4002589e-07 6.758317e-08 -4.6670348e-08 -410.24347 0 296500 -410.24347 -410.24347 -2.812915e-09 2.9101981e-08 -2.8369115e-08 -9.1716107e-09 -410.24347 0 296545 -410.24347 -410.24347 2.022314e-09 2.4316086e-09 1.4939174e-09 2.141416e-09 -410.24347 0 Loop time of 1.35 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 = -410.238081822 -410.243467839 -410.243467839 Force two-norm initial, final = 0.962774 3.90914e-12 Force max component initial, final = 0.922157 2.08206e-12 Final line search alpha, max atom move = 1 2.08206e-12 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1396 | 1.1396 | 1.1396 | 0.0 | 84.41 Neigh | 0.052199 | 0.052199 | 0.052199 | 0.0 | 3.87 Comm | 0.039489 | 0.039489 | 0.039489 | 0.0 | 2.93 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.02 Modify | 0.0011749 | 0.0011749 | 0.0011749 | 0.0 | 0.09 Other | | 0.1173 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 Neighbor list builds = 98 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296545 -410.31605 -410.31605 -355.12571 -140.26726 69.340593 -994.45047 -410.31605 0 296600 -410.32043 -410.32043 121.54679 190.15563 108.04784 66.436886 -410.32043 0 296700 -410.32054 -410.32054 -3.710615 -8.2882589 -3.9407632 1.0971771 -410.32054 0 296800 -410.32054 -410.32054 -2.0449135 -1.5064977 -2.7917535 -1.8364894 -410.32054 0 296900 -410.32054 -410.32054 -0.20740778 -0.38206139 -0.068331404 -0.17183055 -410.32054 0 297000 -410.32054 -410.32054 -0.87683182 -1.0741814 -0.51452917 -1.0417849 -410.32054 0 297100 -410.32054 -410.32054 0.063506018 0.069168841 0.054285159 0.067064054 -410.32054 0 297200 -410.32054 -410.32054 -8.9592065e-05 -0.00013314152 -5.8865472e-05 -7.6769199e-05 -410.32054 0 297300 -410.32054 -410.32054 -1.3462584e-07 -4.4019746e-07 3.3886357e-07 -3.0254364e-07 -410.32054 0 297368 -410.32054 -410.32054 8.9432303e-11 -4.224283e-09 4.2684383e-09 2.2414164e-10 -410.32054 0 Loop time of 1.00589 on 1 procs for 823 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.316052711 -410.320538044 -410.320538044 Force two-norm initial, final = 0.89658 9.63105e-12 Force max component initial, final = 0.851584 3.6538e-12 Final line search alpha, max atom move = 1 3.6538e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83786 | 0.83786 | 0.83786 | 0.0 | 83.29 Neigh | 0.053444 | 0.053444 | 0.053444 | 0.0 | 5.31 Comm | 0.029868 | 0.029868 | 0.029868 | 0.0 | 2.97 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.09 Other | | 0.08364 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22820 ave 22820 max 22820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22820 Ave neighs/atom = 196.724 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 : 297368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297368 -410.38187 -410.38187 -307.99138 -241.49247 111.81126 -794.29293 -410.38187 0 297400 -410.38459 -410.38459 3.9467396 -7.3117153 5.9697253 13.182209 -410.38459 0 297500 -410.38474 -410.38474 -0.1122382 -1.028994 -1.3356444 2.0279239 -410.38474 0 297600 -410.38474 -410.38474 -0.038900841 -0.72782772 1.208105 -0.59697978 -410.38474 0 297700 -410.38474 -410.38474 -0.34488828 -0.79590619 0.15738038 -0.39613904 -410.38474 0 297800 -410.38474 -410.38474 0.11459309 0.50624085 -0.10868934 -0.053772253 -410.38474 0 297900 -410.38474 -410.38474 0.018231605 0.071853349 -0.031308802 0.014150267 -410.38474 0 298000 -410.38474 -410.38474 0.0089518469 0.0078851373 0.010800341 0.008170062 -410.38474 0 298007 -410.38474 -410.38474 -0.012701017 -0.0048733535 -0.0221187 -0.011110999 -410.38474 0 Loop time of 0.791329 on 1 procs for 639 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.381870047 -410.384738943 -410.384738943 Force two-norm initial, final = 0.744619 2.37938e-05 Force max component initial, final = 0.679977 1.89283e-05 Final line search alpha, max atom move = 1 1.89283e-05 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66388 | 0.66388 | 0.66388 | 0.0 | 83.89 Neigh | 0.035752 | 0.035752 | 0.035752 | 0.0 | 4.52 Comm | 0.023178 | 0.023178 | 0.023178 | 0.0 | 2.93 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.09 Other | | 0.06766 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4718 ave 4718 max 4718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22820 ave 22820 max 22820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22820 Ave neighs/atom = 196.724 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 : 298007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298007 -410.4271 -410.4271 -210.25421 -273.23926 168.87885 -526.40224 -410.4271 0 298100 -410.42838 -410.42838 -1.8232406 -2.549427 0.66463168 -3.5849264 -410.42838 0 298200 -410.42838 -410.42838 -1.388912 -2.2025054 -0.68296412 -1.2812665 -410.42838 0 298300 -410.42838 -410.42838 -0.34350754 -0.32400359 -0.28500644 -0.4215126 -410.42838 0 298400 -410.42838 -410.42838 -2.7480075 -2.7290442 -2.1131541 -3.4018243 -410.42838 0 298500 -410.42838 -410.42838 -0.12895003 0.16176895 0.26903035 -0.81764941 -410.42838 0 298600 -410.42838 -410.42838 -0.010592843 -0.0099823136 -0.0014155204 -0.020380694 -410.42838 0 298608 -410.42838 -410.42838 -0.014017997 -0.019974445 -0.012541395 -0.0095381509 -410.42838 0 Loop time of 0.739622 on 1 procs for 601 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.427098889 -410.428379153 -410.428379153 Force two-norm initial, final = 0.544547 2.2335e-05 Force max component initial, final = 0.450539 1.70952e-05 Final line search alpha, max atom move = 1 1.70952e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61964 | 0.61964 | 0.61964 | 0.0 | 83.78 Neigh | 0.034487 | 0.034487 | 0.034487 | 0.0 | 4.66 Comm | 0.021793 | 0.021793 | 0.021793 | 0.0 | 2.95 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.10 Other | | 0.06287 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22840 ave 22840 max 22840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22840 Ave neighs/atom = 196.897 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 : 298608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298608 -410.44727 -410.44727 -95.102707 -286.5045 227.43562 -226.23924 -410.44727 0 298700 -410.44755 -410.44755 6.0718517 7.0464421 0.63906603 10.530047 -410.44755 0 298800 -410.44756 -410.44756 -1.3539241 -1.5069856 -1.6244047 -0.93038212 -410.44756 0 298900 -410.44756 -410.44756 -0.72212396 0.61859322 -1.1777536 -1.6072115 -410.44756 0 299000 -410.44756 -410.44756 -0.24134828 -0.51084376 0.51765149 -0.73085258 -410.44756 0 299100 -410.44756 -410.44756 -0.61598013 -0.69753649 -0.40300604 -0.74739786 -410.44756 0 299200 -410.44756 -410.44756 -0.032327669 0.021102937 -0.041833534 -0.076252411 -410.44756 0 299300 -410.44756 -410.44756 -0.011135757 -0.021835351 -0.016850499 0.0052785786 -410.44756 0 299400 -410.44756 -410.44756 0.001858216 0.00025438315 0.0045829559 0.00073730885 -410.44756 0 299500 -410.44756 -410.44756 -0.000489292 -0.0013585951 0.00096265693 -0.0010719378 -410.44756 0 299540 -410.44756 -410.44756 -0.00066222166 -0.00046874941 0.0019401193 -0.0034580349 -410.44756 0 Loop time of 1.17988 on 1 procs for 932 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.447271408 -410.447556036 -410.447556036 Force two-norm initial, final = 0.372678 5.80763e-06 Force max component initial, final = 0.245179 2.95935e-06 Final line search alpha, max atom move = 1 2.95935e-06 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0089 | 1.0089 | 1.0089 | 0.0 | 85.50 Neigh | 0.030947 | 0.030947 | 0.030947 | 0.0 | 2.62 Comm | 0.034079 | 0.034079 | 0.034079 | 0.0 | 2.89 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.001049 | 0.001049 | 0.001049 | 0.0 | 0.09 Other | | 0.1047 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22844 ave 22844 max 22844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22844 Ave neighs/atom = 196.931 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 : 299540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299540 -410.44253 -410.44253 17.480816 -291.2252 276.61008 67.057565 -410.44253 0 299600 -410.44264 -410.44264 9.8230176 9.0717409 18.912159 1.4851527 -410.44264 0 299700 -410.44264 -410.44264 1.5147585 1.7328238 3.2918534 -0.48040173 -410.44264 0 299800 -410.44264 -410.44264 1.4729094 1.7923105 3.4976888 -0.87127092 -410.44264 0 299900 -410.44265 -410.44265 0.81595691 0.88328041 1.4960902 0.068500085 -410.44265 0 300000 -410.44265 -410.44265 0.67018019 0.80203848 1.5395597 -0.33105764 -410.44265 0 300100 -410.44265 -410.44265 0.20385242 0.21998941 0.37308469 0.018483154 -410.44265 0 300200 -410.44265 -410.44265 0.16636127 0.18753133 0.33718664 -0.025634145 -410.44265 0 300300 -410.44265 -410.44265 0.0020142069 0.0060185052 0.012789341 -0.012765226 -410.44265 0 300400 -410.44265 -410.44265 -0.00037057342 -0.0033961816 -0.012184745 0.014469207 -410.44265 0 300500 -410.44265 -410.44265 0.0054717306 0.015514778 0.0054009325 -0.0045005184 -410.44265 0 300600 -410.44265 -410.44265 -6.680549e-07 -3.5978944e-06 1.4703449e-06 1.233848e-07 -410.44265 0 300700 -410.44265 -410.44265 -5.4989545e-08 -5.2902632e-07 4.1345981e-07 -4.940212e-08 -410.44265 0 300800 -410.44265 -410.44265 2.8151655e-08 2.7262943e-08 5.4959799e-08 2.2322233e-09 -410.44265 0 300890 -410.44265 -410.44265 -1.0774995e-09 -7.8077371e-10 -1.9513508e-10 -2.2565896e-09 -410.44265 0 Loop time of 1.63374 on 1 procs for 1350 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.442529407 -410.442645642 -410.442645642 Force two-norm initial, final = 0.349955 2.744e-12 Force max component initial, final = 0.249204 1.9309e-12 Final line search alpha, max atom move = 1 1.9309e-12 Iterations, force evaluations = 1350 2700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3936 | 1.3936 | 1.3936 | 0.0 | 85.30 Neigh | 0.048622 | 0.048622 | 0.048622 | 0.0 | 2.98 Comm | 0.047387 | 0.047387 | 0.047387 | 0.0 | 2.90 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.02 Modify | 0.0014756 | 0.0014756 | 0.0014756 | 0.0 | 0.09 Other | | 0.1424 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22652 ave 22652 max 22652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22652 Ave neighs/atom = 195.276 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 : 300890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300890 -410.4172 -410.4172 107.61992 -304.13478 311.60281 315.39172 -410.4172 0 300900 -410.41765 -410.41765 115.42273 218.06043 38.122584 90.085172 -410.41765 0 301000 -410.41777 -410.41777 7.2327567 7.9618863 8.9270104 4.8093736 -410.41777 0 301100 -410.41777 -410.41777 2.1973537 3.819847 4.5953253 -1.8231111 -410.41777 0 301200 -410.41777 -410.41777 0.91636847 1.3453512 1.5960094 -0.19225514 -410.41777 0 301300 -410.41777 -410.41777 0.92169474 1.618573 0.87416815 0.27234308 -410.41777 0 301400 -410.41777 -410.41777 0.39827348 0.067855484 1.3515957 -0.22463073 -410.41777 0 301500 -410.41777 -410.41777 -0.19695721 -0.24389068 -0.28907499 -0.057905951 -410.41777 0 301600 -410.41777 -410.41777 -0.010126017 -0.029328213 0.060218181 -0.06126802 -410.41777 0 301700 -410.41777 -410.41777 0.0019567486 -0.00035693669 0.0010643102 0.0051628724 -410.41777 0 301761 -410.41777 -410.41777 0.0063742111 0.0020596243 0.0081290757 0.0089339334 -410.41777 0 Loop time of 1.10318 on 1 procs for 871 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.417197108 -410.417774907 -410.417774907 Force two-norm initial, final = 0.469032 1.07495e-05 Force max component initial, final = 0.269881 7.64408e-06 Final line search alpha, max atom move = 1 7.64408e-06 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92314 | 0.92314 | 0.92314 | 0.0 | 83.68 Neigh | 0.051039 | 0.051039 | 0.051039 | 0.0 | 4.63 Comm | 0.03267 | 0.03267 | 0.03267 | 0.0 | 2.96 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00097394 | 0.00097394 | 0.00097394 | 0.0 | 0.09 Other | | 0.09517 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22656 ave 22656 max 22656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22656 Ave neighs/atom = 195.31 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 : 301761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301761 -410.37508 -410.37508 182.39001 43.286494 -2.2587662 506.14232 -410.37508 0 301800 -410.37611 -410.37611 9.1456893 14.101483 20.95785 -7.6222647 -410.37611 0 301900 -410.37618 -410.37618 8.2273357 9.4829174 13.260219 1.9388708 -410.37618 0 302000 -410.37619 -410.37619 2.7804152 3.3649619 5.007373 -0.031089111 -410.37619 0 302100 -410.37619 -410.37619 2.1935494 2.7694649 4.2977895 -0.48660623 -410.37619 0 302200 -410.37619 -410.37619 -0.27525584 -0.3352116 -0.5027393 0.012183383 -410.37619 0 302300 -410.37619 -410.37619 -0.63427891 -0.77299997 -1.1646947 0.034857985 -410.37619 0 302400 -410.37619 -410.37619 -0.4377568 -0.51040546 -0.73925658 -0.063608358 -410.37619 0 302500 -410.37619 -410.37619 0.053482798 0.009630575 0.15145807 -0.00064025387 -410.37619 0 302600 -410.37619 -410.37619 0.0071839411 0.012028096 0.0057305716 0.0037931552 -410.37619 0 302631 -410.37619 -410.37619 -0.0080331594 -0.017715359 -0.0071839999 0.00079988043 -410.37619 0 Loop time of 1.22137 on 1 procs for 870 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.375084768 -410.376191702 -410.376191702 Force two-norm initial, final = 0.45414 2.01665e-05 Force max component initial, final = 0.433127 1.51622e-05 Final line search alpha, max atom move = 1 1.51622e-05 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93574 | 0.93574 | 0.93574 | 0.0 | 76.61 Neigh | 0.14747 | 0.14747 | 0.14747 | 0.0 | 12.07 Comm | 0.040215 | 0.040215 | 0.040215 | 0.0 | 3.29 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.0009923 | 0.0009923 | 0.0009923 | 0.0 | 0.08 Other | | 0.09674 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22648 ave 22648 max 22648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22648 Ave neighs/atom = 195.241 Neighbor list builds = 266 Dangerous builds = 227 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302631 -410.32958 -410.32958 166.82481 -371.26396 305.93538 565.80301 -410.32958 0 302700 -410.3311 -410.3311 12.178293 -2.3028217 1.69019 37.147512 -410.3311 0 302800 -410.33113 -410.33113 6.342114 5.9510479 5.4538283 7.6214658 -410.33113 0 302900 -410.33113 -410.33113 -0.96303067 -1.2562117 0.046083168 -1.6789635 -410.33113 0 303000 -410.33114 -410.33114 0.085479346 0.10875394 -0.04425155 0.19193565 -410.33114 0 303100 -410.33114 -410.33114 -0.071344923 -0.26268363 0.094486889 -0.04583803 -410.33114 0 303200 -410.33114 -410.33114 -0.027988208 -0.060726492 -0.087102982 0.06386485 -410.33114 0 303300 -410.33114 -410.33114 0.0077773731 0.020327678 -0.022117761 0.025122203 -410.33114 0 303400 -410.33114 -410.33114 3.9571919e-05 8.655069e-05 7.6900692e-05 -4.4735626e-05 -410.33114 0 303500 -410.33114 -410.33114 1.4927307e-06 2.0851706e-06 7.664199e-07 1.6266014e-06 -410.33114 0 303600 -410.33114 -410.33114 -2.8277282e-08 -8.3425054e-08 3.1462583e-09 -4.5530512e-09 -410.33114 0 303661 -410.33114 -410.33114 5.8860795e-11 1.7572054e-10 2.5305383e-09 -2.5296765e-09 -410.33114 0 Loop time of 1.34808 on 1 procs for 1030 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.329580528 -410.331135111 -410.331135111 Force two-norm initial, final = 0.654171 5.52544e-12 Force max component initial, final = 0.484245 2.16553e-12 Final line search alpha, max atom move = 1 2.16553e-12 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0868 | 1.0868 | 1.0868 | 0.0 | 80.62 Neigh | 0.10704 | 0.10704 | 0.10704 | 0.0 | 7.94 Comm | 0.041946 | 0.041946 | 0.041946 | 0.0 | 3.11 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.0011303 | 0.0011303 | 0.0011303 | 0.0 | 0.08 Other | | 0.1109 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22864 ave 22864 max 22864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22864 Ave neighs/atom = 197.103 Neighbor list builds = 203 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303661 -410.27754 -410.27754 212.28131 -336.70311 313.62416 659.92289 -410.27754 0 303700 -410.27944 -410.27944 19.191537 -0.53162908 17.867049 40.239191 -410.27944 0 303800 -410.27951 -410.27951 2.2402481 -2.5146243 6.0551435 3.180225 -410.27951 0 303900 -410.27951 -410.27951 0.027735632 0.15037674 -0.50810592 0.44093608 -410.27951 0 304000 -410.27951 -410.27951 0.026106302 -0.013483908 0.071972572 0.019830243 -410.27951 0 304100 -410.27951 -410.27951 1.3509891e-05 -0.00043508628 0.00038566547 8.995048e-05 -410.27951 0 304200 -410.27951 -410.27951 2.6605804e-05 -2.2102908e-05 4.1555102e-05 6.0365216e-05 -410.27951 0 304201 -410.27951 -410.27951 -2.1611934e-06 2.0067143e-05 -1.3312252e-05 -1.3238472e-05 -410.27951 0 Loop time of 0.695918 on 1 procs for 540 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.27753661 -410.279514674 -410.279514674 Force two-norm initial, final = 0.710533 4.33136e-08 Force max component initial, final = 0.564858 1.71846e-08 Final line search alpha, max atom move = 1 1.71846e-08 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58124 | 0.58124 | 0.58124 | 0.0 | 83.52 Neigh | 0.034057 | 0.034057 | 0.034057 | 0.0 | 4.89 Comm | 0.020393 | 0.020393 | 0.020393 | 0.0 | 2.93 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.09 Other | | 0.05948 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22860 ave 22860 max 22860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22860 Ave neighs/atom = 197.069 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 : 304201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304201 -410.22535 -410.22535 242.25928 -273.92497 312.02906 688.67376 -410.22535 0 304300 -410.2274 -410.2274 -9.4669036 -28.780845 -1.5493982 1.9295321 -410.2274 0 304400 -410.22741 -410.22741 0.65414981 0.32215844 1.4308286 0.20946242 -410.22741 0 304500 -410.22741 -410.22741 0.15045169 -0.27366716 0.43991696 0.28510527 -410.22741 0 304600 -410.22741 -410.22741 0.10906176 0.2638925 -0.1770514 0.24034418 -410.22741 0 304700 -410.22741 -410.22741 0.0075315912 0.0066543811 0.005519961 0.010420432 -410.22741 0 304800 -410.22741 -410.22741 0.0033960556 0.010674955 0.0004150063 -0.0009017946 -410.22741 0 304900 -410.22741 -410.22741 0.00044029779 0.00059746541 0.00083073937 -0.00010731141 -410.22741 0 305000 -410.22741 -410.22741 2.5097788e-06 -6.1025777e-06 6.2326873e-06 7.3992268e-06 -410.22741 0 305040 -410.22741 -410.22741 1.3919309e-08 -7.3537552e-08 1.7232927e-07 -5.7033789e-08 -410.22741 0 Loop time of 1.07364 on 1 procs for 839 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.225354389 -410.227405309 -410.227405309 Force two-norm initial, final = 0.710863 1.74496e-10 Force max component initial, final = 0.589561 1.47529e-10 Final line search alpha, max atom move = 1 1.47529e-10 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91687 | 0.91687 | 0.91687 | 0.0 | 85.40 Neigh | 0.030185 | 0.030185 | 0.030185 | 0.0 | 2.81 Comm | 0.030731 | 0.030731 | 0.030731 | 0.0 | 2.86 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.09 Other | | 0.09473 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22856 ave 22856 max 22856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22856 Ave neighs/atom = 197.034 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 : 305040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305040 -410.17796 -410.17796 248.00307 -212.35185 295.34162 661.01944 -410.17796 0 305100 -410.17973 -410.17973 42.814376 24.532548 29.607121 74.303458 -410.17973 0 305200 -410.17976 -410.17976 0.010215767 -1.3135149 1.2363925 0.10776972 -410.17976 0 305300 -410.17976 -410.17976 2.1671097 3.4660558 2.5529118 0.48236144 -410.17976 0 305400 -410.17976 -410.17976 -0.036864313 -0.007097443 -0.021310805 -0.08218469 -410.17976 0 305403 -410.17976 -410.17976 0.0014101731 -0.0041488106 0.0080795013 0.00029982851 -410.17976 0 Loop time of 0.458457 on 1 procs for 363 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.177955688 -410.179759916 -410.179759916 Force two-norm initial, final = 0.666406 1.768e-05 Force max component initial, final = 0.565996 6.91839e-06 Final line search alpha, max atom move = 1 6.91839e-06 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37163 | 0.37163 | 0.37163 | 0.0 | 81.06 Neigh | 0.035319 | 0.035319 | 0.035319 | 0.0 | 7.70 Comm | 0.013906 | 0.013906 | 0.013906 | 0.0 | 3.03 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.08 Other | | 0.03714 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22832 ave 22832 max 22832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22832 Ave neighs/atom = 196.828 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 : 305403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305403 -410.13915 -410.13915 196.46266 -205.48165 216.60675 578.26287 -410.13915 0 305500 -410.14044 -410.14044 14.805147 10.305534 30.034418 4.0754891 -410.14044 0 305600 -410.14044 -410.14044 -0.30233409 0.2326109 -1.9361807 0.7965675 -410.14044 0 305700 -410.14044 -410.14044 0.10509096 0.045223119 0.095017721 0.17503203 -410.14044 0 305800 -410.14044 -410.14044 0.002377962 0.0018577537 0.002853115 0.0024230172 -410.14044 0 305900 -410.14044 -410.14044 0.00017982822 0.00033468293 -7.2936165e-05 0.00027773789 -410.14044 0 306000 -410.14044 -410.14044 5.4052868e-06 7.6155403e-06 9.6026483e-06 -1.0023282e-06 -410.14044 0 306100 -410.14044 -410.14044 2.028094e-07 6.3462048e-07 8.4451198e-07 -8.7070428e-07 -410.14044 0 306200 -410.14044 -410.14044 -4.5539246e-09 -5.5553438e-09 -2.4765141e-09 -5.6299157e-09 -410.14044 0 306280 -410.14044 -410.14044 1.6901795e-09 -1.7955067e-09 7.3805168e-09 -5.1447151e-10 -410.14044 0 Loop time of 1.09615 on 1 procs for 877 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.139153051 -410.140441257 -410.140441257 Force two-norm initial, final = 0.573365 6.60041e-12 Force max component initial, final = 0.495242 6.32125e-12 Final line search alpha, max atom move = 1 6.32125e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94276 | 0.94276 | 0.94276 | 0.0 | 86.01 Neigh | 0.025036 | 0.025036 | 0.025036 | 0.0 | 2.28 Comm | 0.031562 | 0.031562 | 0.031562 | 0.0 | 2.88 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 0.09 Other | | 0.09558 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22828 ave 22828 max 22828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22828 Ave neighs/atom = 196.793 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 : 306280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306280 -410.11058 -410.11058 163.55269 -136.99311 170.61286 457.03832 -410.11058 0 306300 -410.11125 -410.11125 44.274053 85.630916 15.845962 31.345282 -410.11125 0 306400 -410.11135 -410.11135 -0.74316928 0.011672191 -3.4508857 1.2097056 -410.11135 0 306500 -410.11135 -410.11135 0.69819893 -0.72923331 1.7016564 1.1221737 -410.11135 0 306600 -410.11135 -410.11135 -0.091948228 -0.096348748 -0.10022049 -0.079275449 -410.11135 0 306700 -410.11135 -410.11135 -0.019031343 -0.063990708 -0.039871179 0.046767858 -410.11135 0 306800 -410.11135 -410.11135 -4.4530725e-05 -5.8579092e-05 -5.9757534e-05 -1.5255549e-05 -410.11135 0 306900 -410.11135 -410.11135 -4.7120844e-06 -6.0819286e-06 -6.9329072e-06 -1.1214175e-06 -410.11135 0 307000 -410.11135 -410.11135 -3.407972e-08 -3.3513439e-08 -4.8366064e-09 -6.3889113e-08 -410.11135 0 307100 -410.11135 -410.11135 -3.1478856e-09 6.3193044e-10 -5.9538928e-09 -4.1216946e-09 -410.11135 0 307170 -410.11135 -410.11135 -1.9598956e-09 -5.0086417e-10 -3.5405789e-09 -1.8382438e-09 -410.11135 0 Loop time of 1.12067 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 = -410.110584148 -410.111349794 -410.111349794 Force two-norm initial, final = 0.445828 3.6603e-12 Force max component initial, final = 0.39149 3.03296e-12 Final line search alpha, max atom move = 1 3.03296e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96667 | 0.96667 | 0.96667 | 0.0 | 86.26 Neigh | 0.022403 | 0.022403 | 0.022403 | 0.0 | 2.00 Comm | 0.031411 | 0.031411 | 0.031411 | 0.0 | 2.80 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.0010881 | 0.0010881 | 0.0010881 | 0.0 | 0.10 Other | | 0.0989 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22828 ave 22828 max 22828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22828 Ave neighs/atom = 196.793 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 : 307170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307170 -410.09268 -410.09268 93.236484 -80.458686 80.561666 279.60647 -410.09268 0 307200 -410.09295 -410.09295 2.4240409 4.9550973 2.0299063 0.28711913 -410.09295 0 307300 -410.09297 -410.09297 -0.080130626 -0.55016775 -1.3755317 1.6853076 -410.09297 0 307400 -410.09297 -410.09297 0.80105191 0.90439409 -0.18427946 1.6830411 -410.09297 0 307500 -410.09297 -410.09297 0.35010717 0.67698144 -0.35206905 0.72540913 -410.09297 0 307600 -410.09297 -410.09297 -0.010150129 0.061982374 -0.06249684 -0.029935921 -410.09297 0 307700 -410.09297 -410.09297 0.034892079 0.027232624 0.049625779 0.027817835 -410.09297 0 307800 -410.09297 -410.09297 0.00023162395 -0.0024384832 0.00094405268 0.0021893024 -410.09297 0 307900 -410.09297 -410.09297 1.6872041e-08 -8.8127516e-07 -2.3096636e-07 1.1628576e-06 -410.09297 0 308000 -410.09297 -410.09297 -1.1933492e-08 8.929033e-08 -1.7086863e-08 -1.0800394e-07 -410.09297 0 308100 -410.09297 -410.09297 -1.8675552e-10 -8.7417588e-10 -4.7882357e-10 7.9273289e-10 -410.09297 0 308123 -410.09297 -410.09297 2.6657496e-09 2.7211484e-09 -6.5557411e-10 5.9316745e-09 -410.09297 0 Loop time of 1.15736 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 = -410.092678945 -410.092972321 -410.092972321 Force two-norm initial, final = 0.266076 5.96862e-12 Force max component initial, final = 0.239539 5.0815e-12 Final line search alpha, max atom move = 1 5.0815e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0022 | 1.0022 | 1.0022 | 0.0 | 86.59 Neigh | 0.020771 | 0.020771 | 0.020771 | 0.0 | 1.79 Comm | 0.032362 | 0.032362 | 0.032362 | 0.0 | 2.80 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.02 Modify | 0.0010908 | 0.0010908 | 0.0010908 | 0.0 | 0.09 Other | | 0.1007 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22816 ave 22816 max 22816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22816 Ave neighs/atom = 196.69 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 : 308123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308123 -410.08567 -410.08567 45.669673 -9.9810392 32.263202 114.72686 -410.08567 0 308200 -410.08572 -410.08572 0.67560015 -0.085611611 2.2557582 -0.14334617 -410.08572 0 308300 -410.08572 -410.08572 1.4619048 2.0215924 2.2388729 0.12524915 -410.08572 0 308400 -410.08572 -410.08572 0.048329593 0.20377203 -0.25645132 0.19766807 -410.08572 0 308500 -410.08572 -410.08572 -0.0032613371 0.0076689769 -0.013328475 -0.0041245127 -410.08572 0 308600 -410.08572 -410.08572 -9.9305798e-06 2.1309345e-06 -2.8085951e-05 -3.8367235e-06 -410.08572 0 308700 -410.08572 -410.08572 1.3038861e-08 -2.0058832e-08 4.1305016e-08 1.7870398e-08 -410.08572 0 308794 -410.08572 -410.08572 -5.8991605e-09 1.4670205e-08 1.0676381e-09 -3.3435324e-08 -410.08572 0 Loop time of 0.816563 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 = -410.085673786 -410.085721625 -410.085721625 Force two-norm initial, final = 0.105401 3.15007e-11 Force max component initial, final = 0.0982944 2.86462e-11 Final line search alpha, max atom move = 1 2.86462e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71309 | 0.71309 | 0.71309 | 0.0 | 87.33 Neigh | 0.007566 | 0.007566 | 0.007566 | 0.0 | 0.93 Comm | 0.022628 | 0.022628 | 0.022628 | 0.0 | 2.77 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.09 Other | | 0.07241 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 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 : 308794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308794 -410.09017 -410.09017 26.062215 84.867763 4.9867601 -11.667878 -410.09017 0 308800 -410.09019 -410.09019 -0.33280003 1.3915017 1.1664735 -3.5563753 -410.09019 0 308900 -410.09019 -410.09019 0.21716829 0.34809147 -0.058043546 0.36145697 -410.09019 0 309000 -410.09019 -410.09019 0.34853958 0.89990037 0.1884408 -0.042722441 -410.09019 0 309100 -410.09019 -410.09019 0.028889575 0.045889373 -0.037428954 0.078208306 -410.09019 0 309200 -410.09019 -410.09019 0.0030060755 0.0020216946 0.0023370324 0.0046594997 -410.09019 0 309300 -410.09019 -410.09019 -1.2914933e-08 5.0346318e-07 -6.528141e-07 1.1060612e-07 -410.09019 0 309322 -410.09019 -410.09019 9.5212161e-09 8.4168014e-09 5.6547999e-09 1.4492047e-08 -410.09019 0 Loop time of 0.654906 on 1 procs for 528 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.090171314 -410.090186746 -410.090186746 Force two-norm initial, final = 0.0755196 1.86517e-11 Force max component initial, final = 0.0727149 1.24172e-11 Final line search alpha, max atom move = 1 1.24172e-11 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57536 | 0.57536 | 0.57536 | 0.0 | 87.85 Neigh | 0.0026817 | 0.0026817 | 0.0026817 | 0.0 | 0.41 Comm | 0.017822 | 0.017822 | 0.017822 | 0.0 | 2.72 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.10 Other | | 0.05826 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 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 : 309322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309322 -410.10609 -410.10609 17.772259 187.30778 -14.861346 -119.12965 -410.10609 0 309400 -410.10622 -410.10622 -5.1999939 -3.5306653 -4.1895421 -7.8797743 -410.10622 0 309500 -410.10622 -410.10622 -0.035629597 0.067125594 -0.54436861 0.37035422 -410.10622 0 309600 -410.10622 -410.10622 -0.18210196 0.0077390507 -0.3270124 -0.22703253 -410.10622 0 309700 -410.10622 -410.10622 -0.050557244 0.020055813 0.15953583 -0.33126337 -410.10622 0 309800 -410.10622 -410.10622 -0.00043388754 -0.00033334545 -0.00046244422 -0.00050587296 -410.10622 0 309900 -410.10622 -410.10622 -2.1337658e-05 -8.0864216e-06 -1.8523903e-05 -3.740265e-05 -410.10622 0 310000 -410.10622 -410.10622 -4.5248679e-07 -3.5242452e-07 -2.7386355e-07 -7.311723e-07 -410.10622 0 310100 -410.10622 -410.10622 -6.830844e-08 -9.5164746e-08 -8.5193284e-08 -2.4567291e-08 -410.10622 0 310192 -410.10622 -410.10622 -6.336848e-09 -6.3532638e-09 -1.0975802e-08 -1.6814781e-09 -410.10622 0 Loop time of 1.03816 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 = -410.106088311 -410.106224286 -410.106224286 Force two-norm initial, final = 0.196762 1.1912e-11 Force max component initial, final = 0.160488 9.40465e-12 Final line search alpha, max atom move = 1 9.40465e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91056 | 0.91056 | 0.91056 | 0.0 | 87.71 Neigh | 0.0081363 | 0.0081363 | 0.0081363 | 0.0 | 0.78 Comm | 0.028292 | 0.028292 | 0.028292 | 0.0 | 2.73 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.02 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.09 Other | | 0.09008 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 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 : 310192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310192 -410.13273 -410.13273 -6.0765323 284.27558 -73.448066 -229.05711 -410.13273 0 310200 -410.13305 -410.13305 0.83783624 -32.795877 -16.569989 51.879375 -410.13305 0 310300 -410.13313 -410.13313 4.6764464 4.0356319 -1.0716525 11.06536 -410.13313 0 310400 -410.13313 -410.13313 -1.490414 0.5704181 -0.879275 -4.1623851 -410.13313 0 310500 -410.13313 -410.13313 0.47616507 0.14025865 0.084883796 1.2033528 -410.13313 0 310600 -410.13313 -410.13313 -0.23395958 -0.4141246 -0.24255171 -0.045202432 -410.13313 0 310700 -410.13313 -410.13313 -0.32386086 -0.27020364 -0.26052875 -0.44085018 -410.13313 0 310800 -410.13313 -410.13313 -0.022769385 -0.077234111 -0.017974584 0.026900541 -410.13313 0 310900 -410.13313 -410.13313 0.00058935277 0.011264689 0.0074297084 -0.016926339 -410.13313 0 311000 -410.13313 -410.13313 6.9719031e-07 -1.4358467e-05 1.4930293e-05 1.5197446e-06 -410.13313 0 311100 -410.13313 -410.13313 4.8002682e-07 3.9020033e-07 4.8835463e-07 5.6152551e-07 -410.13313 0 311200 -410.13313 -410.13313 -1.0697953e-08 -1.7367634e-08 -1.0653748e-08 -4.0724781e-09 -410.13313 0 311300 -410.13313 -410.13313 2.6505541e-09 -8.8834275e-10 3.1937287e-09 5.6462764e-09 -410.13313 0 311329 -410.13313 -410.13313 3.2321691e-10 1.8719499e-09 -1.0444755e-09 1.4217637e-10 -410.13313 0 Loop time of 1.42025 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 = -410.132728905 -410.133133331 -410.133133331 Force two-norm initial, final = 0.329183 2.56161e-12 Force max component initial, final = 0.243573 1.6036e-12 Final line search alpha, max atom move = 1 1.6036e-12 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1855 | 1.1855 | 1.1855 | 0.0 | 83.47 Neigh | 0.072517 | 0.072517 | 0.072517 | 0.0 | 5.11 Comm | 0.041522 | 0.041522 | 0.041522 | 0.0 | 2.92 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.02 Modify | 0.0012493 | 0.0012493 | 0.0012493 | 0.0 | 0.09 Other | | 0.1192 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22820 ave 22820 max 22820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22820 Ave neighs/atom = 196.724 Neighbor list builds = 126 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 : 311329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311329 -410.16894 -410.16894 -48.059867 342.27458 -135.56718 -350.887 -410.16894 0 311400 -410.16973 -410.16973 -3.6527902 6.7657905 -0.85286467 -16.871296 -410.16973 0 311500 -410.16974 -410.16974 0.50225593 0.57845345 0.48803396 0.44028039 -410.16974 0 311600 -410.16974 -410.16974 -0.34669701 -0.2469912 -0.82741025 0.03431041 -410.16974 0 311700 -410.16974 -410.16974 -0.0016611402 0.051279401 -0.080799892 0.02453707 -410.16974 0 311743 -410.16974 -410.16974 -0.0016017036 -0.020221782 0.0074464106 0.0079702603 -410.16974 0 Loop time of 0.510072 on 1 procs for 414 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.16894095 -410.169739644 -410.169739644 Force two-norm initial, final = 0.449581 2.05467e-05 Force max component initial, final = 0.300641 1.73209e-05 Final line search alpha, max atom move = 1 1.73209e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42913 | 0.42913 | 0.42913 | 0.0 | 84.13 Neigh | 0.022849 | 0.022849 | 0.022849 | 0.0 | 4.48 Comm | 0.014656 | 0.014656 | 0.014656 | 0.0 | 2.87 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.08 Other | | 0.04291 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22844 ave 22844 max 22844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22844 Ave neighs/atom = 196.931 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 : 311743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311743 -410.21224 -410.21224 -130.15528 297.71257 -221.56301 -466.61539 -410.21224 0 311800 -410.2135 -410.2135 18.989992 37.344729 28.005993 -8.380746 -410.2135 0 311900 -410.21352 -410.21352 -0.3248429 2.5697645 1.9368239 -5.481117 -410.21352 0 312000 -410.21352 -410.21352 0.9323712 0.38373108 0.77379741 1.6395851 -410.21352 0 312100 -410.21352 -410.21352 -1.0246155 -0.48214856 -1.3831044 -1.2085935 -410.21352 0 312200 -410.21352 -410.21352 0.13130544 0.19661703 0.13940315 0.057896127 -410.21352 0 312300 -410.21352 -410.21352 0.01163627 -0.0059691638 0.017263982 0.023613992 -410.21352 0 312400 -410.21352 -410.21352 0.0020201934 0.0019074076 -0.0014502838 0.0056034564 -410.21352 0 312500 -410.21352 -410.21352 -1.1319921e-05 7.822091e-05 -0.00039279223 0.00028061156 -410.21352 0 312600 -410.21352 -410.21352 1.4516898e-08 -2.8593301e-08 9.5272271e-08 -2.3128275e-08 -410.21352 0 312693 -410.21352 -410.21352 1.5136068e-09 3.9749177e-11 1.117352e-09 3.3837193e-09 -410.21352 0 Loop time of 1.17708 on 1 procs for 950 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.212238274 -410.213521396 -410.213521396 Force two-norm initial, final = 0.529228 3.27258e-12 Force max component initial, final = 0.399774 2.89926e-12 Final line search alpha, max atom move = 1 2.89926e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0062 | 1.0062 | 1.0062 | 0.0 | 85.48 Neigh | 0.036509 | 0.036509 | 0.036509 | 0.0 | 3.10 Comm | 0.03327 | 0.03327 | 0.03327 | 0.0 | 2.83 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.0010545 | 0.0010545 | 0.0010545 | 0.0 | 0.09 Other | | 0.09984 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22848 ave 22848 max 22848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22848 Ave neighs/atom = 196.966 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 : 312693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312693 -410.2589 -410.2589 -161.64058 300.72339 -248.1442 -537.50093 -410.2589 0 312700 -410.2601 -410.2601 -20.382376 -13.298514 -25.957425 -21.89119 -410.2601 0 312800 -410.26053 -410.26053 10.641953 28.757058 3.983788 -0.8149866 -410.26053 0 312900 -410.26053 -410.26053 0.47012228 -0.91702847 0.49781559 1.8295797 -410.26053 0 313000 -410.26053 -410.26053 -0.21420045 -0.22843501 -0.23563314 -0.1785332 -410.26053 0 313100 -410.26053 -410.26053 -0.07283009 -0.031298492 -0.14841609 -0.038775689 -410.26053 0 313139 -410.26053 -410.26053 0.010633011 -0.0089651138 0.023633776 0.017230371 -410.26053 0 Loop time of 0.58235 on 1 procs for 446 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.258900828 -410.260528893 -410.260528893 Force two-norm initial, final = 0.589 3.58479e-05 Force max component initial, final = 0.46045 2.02463e-05 Final line search alpha, max atom move = 1 2.02463e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48573 | 0.48573 | 0.48573 | 0.0 | 83.41 Neigh | 0.029958 | 0.029958 | 0.029958 | 0.0 | 5.14 Comm | 0.016864 | 0.016864 | 0.016864 | 0.0 | 2.90 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.09 Other | | 0.04916 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22872 ave 22872 max 22872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22872 Ave neighs/atom = 197.172 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 : 313139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313139 -410.30544 -410.30544 -169.65316 302.04529 -250.14741 -560.85736 -410.30544 0 313200 -410.30711 -410.30711 -0.22273077 -0.27284447 3.0455939 -3.4409418 -410.30711 0 313300 -410.30715 -410.30715 -0.86400948 -1.8241593 -0.80176834 0.033899205 -410.30715 0 313400 -410.30715 -410.30715 0.17212174 0.38113937 -0.015896799 0.15112264 -410.30715 0 313500 -410.30715 -410.30715 0.01422934 0.016143667 -0.0015978533 0.028142206 -410.30715 0 313600 -410.30715 -410.30715 0.039265035 0.01747541 0.039909234 0.06041046 -410.30715 0 313700 -410.30715 -410.30715 0.01245307 0.021269771 0.0054344594 0.010654981 -410.30715 0 313800 -410.30715 -410.30715 0.0015842636 0.0046292446 0.00075451728 -0.00063097121 -410.30715 0 313900 -410.30715 -410.30715 -0.00038456969 -0.0008509143 0.00060800879 -0.00091080355 -410.30715 0 314000 -410.30715 -410.30715 -7.1712875e-09 3.9504908e-09 -1.5000631e-07 1.2454196e-07 -410.30715 0 314088 -410.30715 -410.30715 1.4244195e-09 7.5959517e-09 -7.6682198e-11 -3.2460109e-09 -410.30715 0 Loop time of 1.1941 on 1 procs for 949 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.30543508 -410.307146728 -410.307146728 Force two-norm initial, final = 0.606123 8.64092e-12 Force max component initial, final = 0.480385 6.50327e-12 Final line search alpha, max atom move = 1 6.50327e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0179 | 1.0179 | 1.0179 | 0.0 | 85.24 Neigh | 0.037735 | 0.037735 | 0.037735 | 0.0 | 3.16 Comm | 0.034384 | 0.034384 | 0.034384 | 0.0 | 2.88 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.02 Modify | 0.0010798 | 0.0010798 | 0.0010798 | 0.0 | 0.09 Other | | 0.1028 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22644 ave 22644 max 22644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22644 Ave neighs/atom = 195.207 Neighbor list builds = 73 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314088 -410.34758 -410.34758 -154.33458 302.53604 -246.52983 -519.00995 -410.34758 0 314100 -410.34881 -410.34881 -59.566244 -73.966562 -54.39257 -50.339599 -410.34881 0 314200 -410.34901 -410.34901 -3.4454893 -2.4265691 -1.3324687 -6.57743 -410.34901 0 314300 -410.34901 -410.34901 0.16103034 -0.3931215 -0.56054321 1.4367557 -410.34901 0 314400 -410.34901 -410.34901 0.15463955 0.24177005 0.30019061 -0.07804201 -410.34901 0 314500 -410.34901 -410.34901 -0.4074883 -0.45675987 -0.53550399 -0.23020105 -410.34901 0 314600 -410.34901 -410.34901 -0.0019899822 0.00066739384 -0.002051816 -0.0045855244 -410.34901 0 314700 -410.34901 -410.34901 -0.00039376759 0.00024074162 -0.00040070269 -0.0010213417 -410.34901 0 314800 -410.34901 -410.34901 3.0408484e-05 2.4752182e-06 5.760906e-05 3.1141173e-05 -410.34901 0 314900 -410.34901 -410.34901 6.6018133e-09 1.9099645e-08 1.4919094e-08 -1.42133e-08 -410.34901 0 315000 -410.34901 -410.34901 2.6049832e-10 -2.8695812e-09 1.0726673e-09 2.5784089e-09 -410.34901 0 315024 -410.34901 -410.34901 7.532485e-09 1.2202216e-08 6.1166102e-09 4.2786285e-09 -410.34901 0 Loop time of 1.16538 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 = -410.347583462 -410.34901206 -410.34901206 Force two-norm initial, final = 0.573369 1.25903e-11 Force max component initial, final = 0.444474 1.04454e-11 Final line search alpha, max atom move = 1 1.04454e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99173 | 0.99173 | 0.99173 | 0.0 | 85.10 Neigh | 0.039583 | 0.039583 | 0.039583 | 0.0 | 3.40 Comm | 0.033241 | 0.033241 | 0.033241 | 0.0 | 2.85 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.02 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.09 Other | | 0.09963 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22649 ave 22649 max 22649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22649 Ave neighs/atom = 195.25 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 : 315024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315024 -410.37976 -410.37976 -120.25485 245.6381 -233.64596 -372.75667 -410.37976 0 315100 -410.38054 -410.38054 9.1981519 -2.7471337 -11.026581 41.36817 -410.38054 0 315200 -410.38057 -410.38057 2.3721283 -0.76640107 -3.9942083 11.876994 -410.38057 0 315300 -410.38057 -410.38057 1.2747118 0.79481347 0.58117999 2.448142 -410.38057 0 315400 -410.38057 -410.38057 -0.47587674 -1.8726124 -1.1734096 1.6183917 -410.38057 0 315500 -410.38057 -410.38057 -0.58189984 -0.79884245 -1.0843504 0.13749338 -410.38057 0 315600 -410.38057 -410.38057 -0.098250988 -0.094794928 -0.14528128 -0.054676752 -410.38057 0 315700 -410.38057 -410.38057 -0.0096794441 -0.032546788 -0.017618066 0.021126522 -410.38057 0 315800 -410.38057 -410.38057 -0.014510807 -0.024525184 -0.014209579 -0.0047976581 -410.38057 0 315900 -410.38057 -410.38057 -0.010430238 -0.0029499828 -0.0088249953 -0.019515736 -410.38057 0 316000 -410.38057 -410.38057 -0.019377961 -0.01870895 -0.026976167 -0.012448765 -410.38057 0 316100 -410.38057 -410.38057 -0.0014529211 0.0023733463 -0.0047682871 -0.0019638225 -410.38057 0 316200 -410.38057 -410.38057 4.8222601e-05 -6.5070446e-05 0.00013892604 7.0812214e-05 -410.38057 0 316300 -410.38057 -410.38057 1.4413326e-05 4.303885e-05 -6.2793894e-06 6.4805187e-06 -410.38057 0 Loop time of 1.75471 on 1 procs for 1276 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.37975813 -410.380574014 -410.380574014 Force two-norm initial, final = 0.444506 4.1531e-08 Force max component initial, final = 0.319183 3.68408e-08 Final line search alpha, max atom move = 1 3.68408e-08 Iterations, force evaluations = 1276 2552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3906 | 1.3906 | 1.3906 | 0.0 | 79.25 Neigh | 0.16604 | 0.16604 | 0.16604 | 0.0 | 9.46 Comm | 0.054795 | 0.054795 | 0.054795 | 0.0 | 3.12 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.01 Modify | 0.0014172 | 0.0014172 | 0.0014172 | 0.0 | 0.08 Other | | 0.1416 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22652 ave 22652 max 22652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22652 Ave neighs/atom = 195.276 Neighbor list builds = 298 Dangerous builds = 253 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316300 -410.39639 -410.39639 -40.097658 245.50358 -208.58592 -157.21064 -410.39639 0 316400 -410.39661 -410.39661 5.1786564 6.7272808 10.452168 -1.6434796 -410.39661 0 316500 -410.39661 -410.39661 1.819464 2.2952266 3.9165176 -0.7533522 -410.39661 0 316600 -410.39661 -410.39661 1.0673237 1.2958792 2.1172006 -0.2111088 -410.39661 0 316700 -410.39661 -410.39661 1.6037414 2.1559401 3.8088694 -1.1535853 -410.39661 0 316800 -410.39661 -410.39661 0.490223 0.5875426 0.9408905 -0.057764092 -410.39661 0 316900 -410.39661 -410.39661 0.12120488 0.1372857 0.20790437 0.018424571 -410.39661 0 317000 -410.39661 -410.39661 0.1361494 0.072238908 -0.020665061 0.35687434 -410.39661 0 317100 -410.39661 -410.39661 0.06238849 0.070557575 0.065269081 0.051338815 -410.39661 0 317200 -410.39661 -410.39661 0.00018414721 0.00068808967 -0.00043827814 0.00030263009 -410.39661 0 317300 -410.39661 -410.39661 1.5745114e-05 -3.19856e-05 2.1741734e-05 5.7479207e-05 -410.39661 0 317400 -410.39661 -410.39661 1.1754228e-07 -2.200362e-06 3.3740859e-06 -8.2109711e-07 -410.39661 0 317500 -410.39661 -410.39661 1.4837192e-08 6.2001366e-09 2.4649302e-08 1.3662136e-08 -410.39661 0 317507 -410.39661 -410.39661 -1.6489325e-08 -4.1273649e-09 -5.5487541e-08 1.0146932e-08 -410.39661 0 Loop time of 1.52403 on 1 procs for 1207 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.396385316 -410.396609745 -410.396609745 Force two-norm initial, final = 0.311759 4.87888e-11 Force max component initial, final = 0.210201 4.75148e-11 Final line search alpha, max atom move = 1 4.75148e-11 Iterations, force evaluations = 1207 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2712 | 1.2712 | 1.2712 | 0.0 | 83.41 Neigh | 0.079749 | 0.079749 | 0.079749 | 0.0 | 5.23 Comm | 0.045093 | 0.045093 | 0.045093 | 0.0 | 2.96 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.02 Modify | 0.0013349 | 0.0013349 | 0.0013349 | 0.0 | 0.09 Other | | 0.1264 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22668 ave 22668 max 22668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22668 Ave neighs/atom = 195.414 Neighbor list builds = 146 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 : 317507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317507 -410.39174 -410.39174 31.193644 199.76363 -172.36645 66.183758 -410.39174 0 317600 -410.39179 -410.39179 0.31570689 0.81921625 1.0862424 -0.95833798 -410.39179 0 317700 -410.39179 -410.39179 -0.079732401 -0.16245843 -0.045947217 -0.030791559 -410.39179 0 317800 -410.39179 -410.39179 -0.03506346 -0.051686436 -0.020527914 -0.032976029 -410.39179 0 317900 -410.39179 -410.39179 0.040358034 0.014559627 0.053875728 0.052638745 -410.39179 0 318000 -410.39179 -410.39179 -0.012785673 -0.012794613 -0.010680374 -0.01488203 -410.39179 0 318100 -410.39179 -410.39179 -0.029233876 -0.020392916 -0.035995727 -0.031312985 -410.39179 0 318200 -410.39179 -410.39179 -0.0010436181 0.004861474 -0.010752601 0.0027602724 -410.39179 0 318300 -410.39179 -410.39179 -0.00037868267 0.00035427111 -0.0001987846 -0.0012915345 -410.39179 0 318400 -410.39179 -410.39179 2.0636644e-05 7.259707e-05 -1.6820352e-05 6.1332154e-06 -410.39179 0 318500 -410.39179 -410.39179 3.0005874e-08 1.4768042e-07 -5.0184116e-08 -7.4786875e-09 -410.39179 0 318600 -410.39179 -410.39179 9.9083171e-10 3.3419e-09 -2.4753121e-10 -1.2187368e-10 -410.39179 0 318700 -410.39179 -410.39179 9.7451629e-10 -2.1110238e-09 1.0586757e-08 -5.5521842e-09 -410.39179 0 318733 -410.39179 -410.39179 2.2430942e-09 7.967503e-09 -7.3161421e-09 6.0779216e-09 -410.39179 0 Loop time of 1.50347 on 1 procs for 1226 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.391738084 -410.391793983 -410.391793983 Force two-norm initial, final = 0.234195 1.07143e-11 Force max component initial, final = 0.171036 6.82098e-12 Final line search alpha, max atom move = 1 6.82098e-12 Iterations, force evaluations = 1226 2452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3167 | 1.3167 | 1.3167 | 0.0 | 87.58 Neigh | 0.012276 | 0.012276 | 0.012276 | 0.0 | 0.82 Comm | 0.041386 | 0.041386 | 0.041386 | 0.0 | 2.75 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.02 Modify | 0.0013309 | 0.0013309 | 0.0013309 | 0.0 | 0.09 Other | | 0.1315 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22832 ave 22832 max 22832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22832 Ave neighs/atom = 196.828 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 : 318733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318733 -410.36337 -410.36337 50.96871 72.874504 -157.93913 237.97076 -410.36337 0 318800 -410.36381 -410.36381 2.9193323 3.9020844 6.2434272 -1.3875149 -410.36381 0 318900 -410.36381 -410.36381 1.0765861 1.2115889 1.2973659 0.72080361 -410.36381 0 319000 -410.36381 -410.36381 -1.0466074 -1.3353617 -0.70291733 -1.1015432 -410.36381 0 319017 -410.36381 -410.36381 -0.013851588 -0.05499261 -0.040621612 0.054059459 -410.36381 0 Loop time of 0.367886 on 1 procs for 284 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.363365613 -410.363812095 -410.363812095 Force two-norm initial, final = 0.267628 0.000113193 Force max component initial, final = 0.203756 4.70859e-05 Final line search alpha, max atom move = 1 4.70859e-05 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31065 | 0.31065 | 0.31065 | 0.0 | 84.44 Neigh | 0.014692 | 0.014692 | 0.014692 | 0.0 | 3.99 Comm | 0.010703 | 0.010703 | 0.010703 | 0.0 | 2.91 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.02 Modify | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.09 Other | | 0.03145 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22828 ave 22828 max 22828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22828 Ave neighs/atom = 196.793 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 : 319017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319017 -410.31325 -410.31325 96.308642 -33.763865 -141.14994 463.83973 -410.31325 0 319100 -410.31471 -410.31471 -5.3525486 -9.9051732 -3.3429065 -2.809566 -410.31471 0 319200 -410.31472 -410.31472 -0.60795641 1.100496 -4.1722695 1.2479043 -410.31472 0 319300 -410.31472 -410.31472 -0.68247571 -0.18079442 -2.58111 0.71447732 -410.31472 0 319400 -410.31472 -410.31472 0.16770953 0.16872863 0.19551097 0.13888899 -410.31472 0 319500 -410.31472 -410.31472 0.0026408424 0.0040128632 0.0054501164 -0.0015404523 -410.31472 0 319600 -410.31472 -410.31472 0.0040197131 0.013262182 6.149563e-05 -0.0012645387 -410.31472 0 319700 -410.31472 -410.31472 0.0014386299 0.0055866249 -0.0022442966 0.00097356125 -410.31472 0 319800 -410.31472 -410.31472 0.00057567735 0.00031971825 0.00086350912 0.00054380468 -410.31472 0 319900 -410.31472 -410.31472 1.1225362e-06 1.1006783e-05 5.2788181e-06 -1.2917992e-05 -410.31472 0 320000 -410.31472 -410.31472 1.3072682e-07 1.5602794e-07 2.6935287e-07 -3.320037e-08 -410.31472 0 320100 -410.31472 -410.31472 -3.8348312e-09 2.6361565e-09 -5.7592305e-09 -8.3814197e-09 -410.31472 0 320108 -410.31472 -410.31472 -4.941412e-09 -9.3175034e-09 -7.6202754e-10 -4.7447049e-09 -410.31472 0 Loop time of 1.3276 on 1 procs for 1091 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.313248661 -410.314716204 -410.314716204 Force two-norm initial, final = 0.445555 1.01024e-11 Force max component initial, final = 0.397165 7.97932e-12 Final line search alpha, max atom move = 1 7.97932e-12 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1489 | 1.1489 | 1.1489 | 0.0 | 86.54 Neigh | 0.025858 | 0.025858 | 0.025858 | 0.0 | 1.95 Comm | 0.036917 | 0.036917 | 0.036917 | 0.0 | 2.78 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.02 Modify | 0.001168 | 0.001168 | 0.001168 | 0.0 | 0.09 Other | | 0.1145 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22800 ave 22800 max 22800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22800 Ave neighs/atom = 196.552 Neighbor list builds = 51 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320108 -410.24768 -410.24768 151.01028 -135.6351 -106.57532 695.24126 -410.24768 0 320200 -410.25048 -410.25048 -5.2006806 -3.9724264 0.94546721 -12.575082 -410.25048 0 320300 -410.2505 -410.2505 -0.22308403 -0.27164516 -0.30173867 -0.095868263 -410.2505 0 320400 -410.2505 -410.2505 0.01853894 -0.035818863 0.056925588 0.034510094 -410.2505 0 320500 -410.2505 -410.2505 0.0090000746 0.00097570194 0.015871758 0.010152764 -410.2505 0 320522 -410.2505 -410.2505 -0.002163394 -0.018755543 0.009660297 0.0026050644 -410.2505 0 Loop time of 0.52621 on 1 procs for 414 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.247682153 -410.250497395 -410.250497395 Force two-norm initial, final = 0.651175 1.93344e-05 Force max component initial, final = 0.595356 1.60657e-05 Final line search alpha, max atom move = 1 1.60657e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43146 | 0.43146 | 0.43146 | 0.0 | 81.99 Neigh | 0.035959 | 0.035959 | 0.035959 | 0.0 | 6.83 Comm | 0.015839 | 0.015839 | 0.015839 | 0.0 | 3.01 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.08 Other | | 0.04245 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 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 : 320522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320522 -410.17246 -410.17246 206.32009 -196.56215 -63.343411 878.86582 -410.17246 0 320600 -410.17651 -410.17651 -6.6902229 62.554578 -38.854901 -43.770345 -410.17651 0 320700 -410.17653 -410.17653 -0.97952113 -1.9567118 -0.044679944 -0.93717165 -410.17653 0 320800 -410.17653 -410.17653 -0.042444622 0.0039365813 0.06669968 -0.19797013 -410.17653 0 320900 -410.17653 -410.17653 -0.0046650508 0.077057352 0.049645819 -0.14069832 -410.17653 0 321000 -410.17653 -410.17653 -0.0022550537 0.0034133553 -0.0057070424 -0.0044714739 -410.17653 0 321100 -410.17653 -410.17653 0.00043812873 0.00077029726 -0.00023947188 0.0007835608 -410.17653 0 321200 -410.17653 -410.17653 8.1618988e-06 -4.3975732e-05 2.1740609e-05 4.672082e-05 -410.17653 0 321250 -410.17653 -410.17653 -7.2999398e-05 -4.6178491e-05 -9.7461541e-05 -7.5358163e-05 -410.17653 0 Loop time of 0.924739 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 = -410.172462145 -410.176531376 -410.176531376 Force two-norm initial, final = 0.816077 1.14838e-07 Force max component initial, final = 0.752712 8.34877e-08 Final line search alpha, max atom move = 1 8.34877e-08 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78005 | 0.78005 | 0.78005 | 0.0 | 84.35 Neigh | 0.038075 | 0.038075 | 0.038075 | 0.0 | 4.12 Comm | 0.026624 | 0.026624 | 0.026624 | 0.0 | 2.88 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.09 Other | | 0.07897 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22768 ave 22768 max 22768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22768 Ave neighs/atom = 196.276 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 : 321250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321250 -410.09366 -410.09366 216.61274 -266.07373 -61.892734 977.80468 -410.09366 0 321300 -410.09824 -410.09824 14.069729 -1.0232383 26.37473 16.857694 -410.09824 0 321400 -410.09834 -410.09834 -4.6613254 -2.0490131 -3.4960685 -8.4388946 -410.09834 0 321500 -410.09834 -410.09834 0.17437271 -0.27428365 0.083044592 0.7143572 -410.09834 0 321600 -410.09834 -410.09834 0.015948077 0.00063889017 0.033505479 0.013699862 -410.09834 0 321651 -410.09834 -410.09834 0.016398092 0.022152576 -0.0029117342 0.029953435 -410.09834 0 Loop time of 0.523286 on 1 procs for 401 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.093656942 -410.098344589 -410.098344589 Force two-norm initial, final = 0.913507 3.25844e-05 Force max component initial, final = 0.837624 2.56537e-05 Final line search alpha, max atom move = 1 2.56537e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42733 | 0.42733 | 0.42733 | 0.0 | 81.66 Neigh | 0.036822 | 0.036822 | 0.036822 | 0.0 | 7.04 Comm | 0.015629 | 0.015629 | 0.015629 | 0.0 | 2.99 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.09 Other | | 0.04296 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22772 ave 22772 max 22772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22772 Ave neighs/atom = 196.31 Neighbor list builds = 63 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321651 -410.0151 -410.0151 210.56334 -326.59706 -43.268647 1001.5557 -410.0151 0 321700 -410.01965 -410.01965 -7.7869697 -22.791419 39.41409 -39.983579 -410.01965 0 321800 -410.01975 -410.01975 6.1000285 4.2969528 5.7867567 8.2163759 -410.01975 0 321900 -410.01975 -410.01975 0.29086784 0.91435806 -0.87835447 0.83659995 -410.01975 0 322000 -410.01975 -410.01975 -0.16132514 -0.22474463 -0.063343978 -0.19588681 -410.01975 0 322100 -410.01975 -410.01975 0.14881575 0.26611075 0.15106551 0.029270978 -410.01975 0 322200 -410.01975 -410.01975 0.0017190928 0.0003202226 0.0024584308 0.0023786251 -410.01975 0 322241 -410.01975 -410.01975 -0.0014607869 -0.0043891736 -0.00094733552 0.00095414831 -410.01975 0 Loop time of 0.775819 on 1 procs for 590 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.015102134 -410.019753445 -410.019753445 Force two-norm initial, final = 0.945547 5.57236e-06 Force max component initial, final = 0.858153 3.76254e-06 Final line search alpha, max atom move = 1 3.76254e-06 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64669 | 0.64669 | 0.64669 | 0.0 | 83.36 Neigh | 0.040636 | 0.040636 | 0.040636 | 0.0 | 5.24 Comm | 0.022641 | 0.022641 | 0.022641 | 0.0 | 2.92 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.09 Other | | 0.06499 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322241 -409.94033 -409.94033 166.58534 -370.21155 -62.289994 932.25758 -409.94033 0 322300 -409.94426 -409.94426 -0.89157636 4.4911393 -3.0483054 -4.1175631 -409.94426 0 322400 -409.94434 -409.94434 0.77673744 1.2024464 1.6483477 -0.52058176 -409.94434 0 322500 -409.94434 -409.94434 0.40288618 0.062566938 1.423321 -0.27722942 -409.94434 0 322600 -409.94434 -409.94434 0.0091286931 0.13782248 -0.070137677 -0.040298728 -409.94434 0 322700 -409.94434 -409.94434 0.016764222 0.01653997 0.0073954331 0.026357264 -409.94434 0 322800 -409.94434 -409.94434 4.2979474e-06 6.9073596e-06 -2.8854574e-06 8.8719401e-06 -409.94434 0 322900 -409.94434 -409.94434 2.9742328e-09 3.6193751e-08 -8.3363536e-08 5.6092484e-08 -409.94434 0 323000 -409.94434 -409.94434 5.8284472e-09 8.4678088e-09 -2.1160543e-08 3.0178076e-08 -409.94434 0 323100 -409.94434 -409.94434 -2.8815544e-09 -1.6449452e-09 -2.4764021e-09 -4.5233159e-09 -409.94434 0 323108 -409.94434 -409.94434 4.3964471e-09 3.8913763e-09 3.4135267e-09 5.8844381e-09 -409.94434 0 Loop time of 1.07706 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 = -409.940331339 -409.944340834 -409.944340834 Force two-norm initial, final = 0.900111 7.52954e-12 Force max component initial, final = 0.798939 5.04179e-12 Final line search alpha, max atom move = 1 5.04179e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92183 | 0.92183 | 0.92183 | 0.0 | 85.59 Neigh | 0.031879 | 0.031879 | 0.031879 | 0.0 | 2.96 Comm | 0.030317 | 0.030317 | 0.030317 | 0.0 | 2.81 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.08 Other | | 0.09193 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22992 ave 22992 max 22992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22992 Ave neighs/atom = 198.207 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 : 323108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323108 -409.87209 -409.87209 121.97122 -378.52355 -78.007078 822.44429 -409.87209 0 323200 -409.87527 -409.87527 26.059221 25.41592 5.9055621 46.856181 -409.87527 0 323300 -409.87528 -409.87528 -3.5522916 -2.8638349 -5.4087363 -2.3843036 -409.87528 0 323400 -409.87528 -409.87528 -0.8909808 -1.5652544 0.75774338 -1.8654314 -409.87528 0 323500 -409.87528 -409.87528 -0.16978828 -0.27864655 0.0016550237 -0.2323733 -409.87528 0 323600 -409.87528 -409.87528 -0.014315174 -0.02659993 0.13853207 -0.15487766 -409.87528 0 323700 -409.87528 -409.87528 0.0036010859 -0.0021760469 -0.042050732 0.055030036 -409.87528 0 323800 -409.87528 -409.87528 -0.0017337832 -0.0219501 0.017921249 -0.0011724983 -409.87528 0 323900 -409.87528 -409.87528 0.00057533216 0.00022385569 0.0006839357 0.0008182051 -409.87528 0 324000 -409.87528 -409.87528 5.3236891e-07 -2.9920385e-07 -2.0828751e-07 2.1045981e-06 -409.87528 0 324100 -409.87528 -409.87528 6.329174e-08 6.3538922e-08 1.1612479e-07 1.0211505e-08 -409.87528 0 324200 -409.87528 -409.87528 -4.6321668e-09 -1.0968419e-08 -1.6440888e-09 -1.2839926e-09 -409.87528 0 324238 -409.87528 -409.87528 -2.4010715e-09 3.7909783e-10 -3.5645641e-09 -4.0177482e-09 -409.87528 0 Loop time of 1.43157 on 1 procs for 1130 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.872094782 -409.875281937 -409.875281937 Force two-norm initial, final = 0.813276 5.90435e-12 Force max component initial, final = 0.704949 3.44305e-12 Final line search alpha, max atom move = 1 3.44305e-12 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.201 | 1.201 | 1.201 | 0.0 | 83.90 Neigh | 0.066361 | 0.066361 | 0.066361 | 0.0 | 4.64 Comm | 0.041804 | 0.041804 | 0.041804 | 0.0 | 2.92 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.02 Modify | 0.0013053 | 0.0013053 | 0.0013053 | 0.0 | 0.09 Other | | 0.1208 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22992 ave 22992 max 22992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22992 Ave neighs/atom = 198.207 Neighbor list builds = 116 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324238 -409.81264 -409.81264 92.658821 -338.13283 -77.849085 693.95838 -409.81264 0 324300 -409.81494 -409.81494 20.16152 17.009123 31.1352 12.340239 -409.81494 0 324400 -409.81496 -409.81496 -1.0488411 0.2794079 -2.1325377 -1.2933936 -409.81496 0 324500 -409.81496 -409.81496 0.13896344 0.19843474 0.20322414 0.015231444 -409.81496 0 324600 -409.81496 -409.81496 0.00068492566 0.0018764747 -0.0072971906 0.0074754929 -409.81496 0 324700 -409.81496 -409.81496 2.3779971e-05 6.4457557e-05 -9.3724745e-05 0.0001006071 -409.81496 0 324800 -409.81496 -409.81496 3.7291074e-06 4.2614142e-06 4.1449195e-06 2.7809885e-06 -409.81496 0 324900 -409.81496 -409.81496 -2.2716697e-08 -1.3874505e-08 -3.609605e-08 -1.8179537e-08 -409.81496 0 324972 -409.81496 -409.81496 -3.7700574e-09 -4.3877226e-09 -5.6115178e-09 -1.3109318e-09 -409.81496 0 Loop time of 0.917466 on 1 procs for 734 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.812644952 -409.814963422 -409.814963422 Force two-norm initial, final = 0.694899 6.53561e-12 Force max component initial, final = 0.594904 4.81096e-12 Final line search alpha, max atom move = 1 4.81096e-12 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78631 | 0.78631 | 0.78631 | 0.0 | 85.71 Neigh | 0.024944 | 0.024944 | 0.024944 | 0.0 | 2.72 Comm | 0.025885 | 0.025885 | 0.025885 | 0.0 | 2.82 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.09 Other | | 0.07937 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22996 ave 22996 max 22996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22996 Ave neighs/atom = 198.241 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 : 324972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324972 -409.76362 -409.76362 58.990092 -287.76511 -79.875461 544.61085 -409.76362 0 325000 -409.76504 -409.76504 -3.8922538 -36.658973 18.637365 6.3448469 -409.76504 0 325100 -409.76512 -409.76512 3.3647842 0.59415902 4.4206139 5.0795799 -409.76512 0 325200 -409.76512 -409.76512 0.2529883 0.50062865 0.56374974 -0.3054135 -409.76512 0 325300 -409.76512 -409.76512 0.31520905 0.24982548 0.26750177 0.42829991 -409.76512 0 325400 -409.76512 -409.76512 0.013390157 0.012298618 0.014832085 0.013039766 -409.76512 0 325500 -409.76512 -409.76512 0.00021241527 -0.00040850425 0.00093613206 0.000109618 -409.76512 0 325600 -409.76512 -409.76512 6.4790532e-08 -1.9996239e-07 -1.6757803e-08 4.1109179e-07 -409.76512 0 325681 -409.76512 -409.76512 4.717601e-10 1.6323231e-09 2.4896104e-09 -2.7066532e-09 -409.76512 0 Loop time of 0.894786 on 1 procs for 709 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.763623946 -409.765124446 -409.765124446 Force two-norm initial, final = 0.556975 6.37864e-12 Force max component initial, final = 0.466928 2.32024e-12 Final line search alpha, max atom move = 1 2.32024e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76128 | 0.76128 | 0.76128 | 0.0 | 85.08 Neigh | 0.030173 | 0.030173 | 0.030173 | 0.0 | 3.37 Comm | 0.025559 | 0.025559 | 0.025559 | 0.0 | 2.86 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.08 Other | | 0.07685 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22980 ave 22980 max 22980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22980 Ave neighs/atom = 198.103 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 : 325681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325681 -409.72613 -409.72613 40.991005 -214.86125 -71.121514 408.95578 -409.72613 0 325700 -409.72693 -409.72693 7.8309301 65.257926 1.3185391 -43.083674 -409.72693 0 325800 -409.72699 -409.72699 -1.1966774 -1.7451478 -0.14056573 -1.7043186 -409.72699 0 325900 -409.72699 -409.72699 0.75653331 1.0593306 1.0835518 0.12671757 -409.72699 0 326000 -409.72699 -409.72699 0.60757063 0.24658708 0.93606997 0.64005482 -409.72699 0 326100 -409.72699 -409.72699 0.029404747 0.017535281 0.017990897 0.052688062 -409.72699 0 326200 -409.72699 -409.72699 0.0023092076 0.0082642022 -0.0023073237 0.00097074429 -409.72699 0 326300 -409.72699 -409.72699 6.0791245e-06 2.6032372e-05 1.5886594e-06 -9.3836577e-06 -409.72699 0 326400 -409.72699 -409.72699 -3.0311747e-08 -2.7498382e-07 -8.9767305e-09 1.930253e-07 -409.72699 0 326500 -409.72699 -409.72699 4.0998874e-09 8.3398616e-09 6.5670849e-09 -2.6072842e-09 -409.72699 0 326503 -409.72699 -409.72699 1.1193599e-09 1.294048e-09 4.2567616e-10 1.6383554e-09 -409.72699 0 Loop time of 1.03096 on 1 procs for 822 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.7261299 -409.726988745 -409.726988745 Force two-norm initial, final = 0.419508 2.1946e-12 Force max component initial, final = 0.350653 1.40463e-12 Final line search alpha, max atom move = 1 1.40463e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88851 | 0.88851 | 0.88851 | 0.0 | 86.18 Neigh | 0.022084 | 0.022084 | 0.022084 | 0.0 | 2.14 Comm | 0.029008 | 0.029008 | 0.029008 | 0.0 | 2.81 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 0.09 Other | | 0.09021 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23000 ave 23000 max 23000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23000 Ave neighs/atom = 198.276 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326503 -409.70077 -409.70077 27.1277 -133.38141 -59.388255 274.15276 -409.70077 0 326600 -409.70116 -409.70116 0.4584277 0.9059238 0.072643351 0.39671595 -409.70116 0 326700 -409.70116 -409.70116 -5.9961022e-06 0.18091519 -0.047978996 -0.13295418 -409.70116 0 326800 -409.70116 -409.70116 0.023555717 0.009259301 -0.025955775 0.087363623 -409.70116 0 326846 -409.70116 -409.70116 0.0011165516 -0.022152994 0.037299745 -0.011797096 -409.70116 0 Loop time of 0.4168 on 1 procs for 343 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.700768213 -409.701158386 -409.701158386 Force two-norm initial, final = 0.279152 3.8682e-05 Force max component initial, final = 0.235084 3.19859e-05 Final line search alpha, max atom move = 1 3.19859e-05 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35317 | 0.35317 | 0.35317 | 0.0 | 84.73 Neigh | 0.016124 | 0.016124 | 0.016124 | 0.0 | 3.87 Comm | 0.012026 | 0.012026 | 0.012026 | 0.0 | 2.89 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.01 Modify | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.09 Other | | 0.03504 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22996 ave 22996 max 22996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22996 Ave neighs/atom = 198.241 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 : 326846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326846 -409.68788 -409.68788 11.667463 -50.574216 -48.814393 134.391 -409.68788 0 326900 -409.68798 -409.68798 -0.66355051 -0.51330288 -1.1506826 -0.32666605 -409.68798 0 327000 -409.68798 -409.68798 0.47775432 1.357296 0.98929758 -0.91333063 -409.68798 0 327100 -409.68798 -409.68798 0.16604625 0.2637715 -0.31299104 0.54735829 -409.68798 0 327200 -409.68798 -409.68798 1.537538 3.9059364 -0.58241237 1.2890899 -409.68798 0 327300 -409.68798 -409.68798 0.03685142 0.042252662 0.01987395 0.048427648 -409.68798 0 327400 -409.68798 -409.68798 -0.0051203702 -0.0030109872 -0.0058150383 -0.006535085 -409.68798 0 327500 -409.68798 -409.68798 1.8220316e-06 2.9476957e-06 2.9347321e-06 -4.1633304e-07 -409.68798 0 327600 -409.68798 -409.68798 -2.1255942e-09 -1.6881327e-08 5.135295e-09 5.369249e-09 -409.68798 0 327700 -409.68798 -409.68798 -1.437871e-08 -1.454439e-08 -1.5040502e-08 -1.3551238e-08 -409.68798 0 327800 -409.68798 -409.68798 -1.865554e-10 -2.8760201e-10 -3.9727962e-10 1.2521544e-10 -409.68798 0 327811 -409.68798 -409.68798 -7.4365977e-09 -9.5600161e-09 -8.9024522e-09 -3.8473249e-09 -409.68798 0 Loop time of 1.12828 on 1 procs for 965 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.687882959 -409.687984063 -409.687984063 Force two-norm initial, final = 0.136896 1.17262e-11 Force max component initial, final = 0.115244 8.1983e-12 Final line search alpha, max atom move = 1 8.1983e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98937 | 0.98937 | 0.98937 | 0.0 | 87.69 Neigh | 0.0084076 | 0.0084076 | 0.0084076 | 0.0 | 0.75 Comm | 0.031169 | 0.031169 | 0.031169 | 0.0 | 2.76 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.02 Modify | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.09 Other | | 0.09809 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22992 ave 22992 max 22992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22992 Ave neighs/atom = 198.207 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327811 -409.68764 -409.68764 -3.9875783 32.943075 -38.903683 -6.0021267 -409.68764 0 327900 -409.68764 -409.68764 0.17928716 0.28485366 0.181701 0.071306825 -409.68764 0 328000 -409.68764 -409.68764 0.084073093 0.054123544 0.030025465 0.16807027 -409.68764 0 328100 -409.68764 -409.68764 0.014128709 0.012864828 -0.011361438 0.040882736 -409.68764 0 328200 -409.68764 -409.68764 0.00012533007 -0.0033368002 0.0031235233 0.00058926713 -409.68764 0 328300 -409.68764 -409.68764 6.6122812e-07 6.2439048e-07 6.6399566e-07 6.952982e-07 -409.68764 0 328400 -409.68764 -409.68764 -1.9369096e-09 -6.0155892e-13 -3.6801185e-09 -2.1300086e-09 -409.68764 0 328500 -409.68764 -409.68764 2.0887139e-09 -1.3586365e-09 1.7288323e-09 5.895946e-09 -409.68764 0 328552 -409.68764 -409.68764 -9.6329206e-11 2.0876723e-09 -1.6978739e-09 -6.7878604e-10 -409.68764 0 Loop time of 0.891838 on 1 procs for 741 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.687636409 -409.68764371 -409.68764371 Force two-norm initial, final = 0.0453802 2.66027e-12 Force max component initial, final = 0.0333617 1.79022e-12 Final line search alpha, max atom move = 1 1.79022e-12 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78435 | 0.78435 | 0.78435 | 0.0 | 87.95 Neigh | 0.0024121 | 0.0024121 | 0.0024121 | 0.0 | 0.27 Comm | 0.0245 | 0.0245 | 0.0245 | 0.0 | 2.75 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.09 Other | | 0.07964 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22980 ave 22980 max 22980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22980 Ave neighs/atom = 198.103 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 : 328552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328552 -409.70006 -409.70006 -18.57736 116.57859 -28.999222 -143.31145 -409.70006 0 328600 -409.70017 -409.70017 3.9594369 3.7968192 2.5387085 5.5427829 -409.70017 0 328700 -409.70017 -409.70017 -0.54880703 -0.79019053 -1.7705075 0.91427699 -409.70017 0 328800 -409.70017 -409.70017 0.31156366 0.097150897 0.66975286 0.16778722 -409.70017 0 328900 -409.70017 -409.70017 0.072167858 -0.15868528 0.23996064 0.13522822 -409.70017 0 329000 -409.70017 -409.70017 -0.0079869668 0.028042891 -0.077585105 0.025581314 -409.70017 0 329100 -409.70017 -409.70017 -0.0003573875 -0.001751708 0.0012372647 -0.00055771923 -409.70017 0 329200 -409.70017 -409.70017 -4.388212e-06 -4.8602008e-05 6.9094171e-05 -3.3656799e-05 -409.70017 0 329300 -409.70017 -409.70017 -3.1760728e-05 -3.352691e-05 -3.0042024e-05 -3.1713249e-05 -409.70017 0 329351 -409.70017 -409.70017 -2.4787729e-08 -6.5408031e-09 -3.9157411e-08 -2.8664971e-08 -409.70017 0 Loop time of 0.961083 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 = -409.700062918 -409.700173323 -409.700173323 Force two-norm initial, final = 0.165945 4.3395e-11 Force max component initial, final = 0.122896 3.35798e-11 Final line search alpha, max atom move = 1 3.35798e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84007 | 0.84007 | 0.84007 | 0.0 | 87.41 Neigh | 0.0087004 | 0.0087004 | 0.0087004 | 0.0 | 0.91 Comm | 0.02652 | 0.02652 | 0.02652 | 0.0 | 2.76 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.09 Other | | 0.08474 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22976 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 198.069 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 : 329351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329351 -409.72507 -409.72507 -30.8745 199.92916 -18.60906 -273.94359 -409.72507 0 329400 -409.72546 -409.72546 0.08616591 -1.6179176 0.84996297 1.0264523 -409.72546 0 329500 -409.72547 -409.72547 -0.53771428 -5.9811282 -1.5423184 5.9103039 -409.72547 0 329600 -409.72547 -409.72547 -1.5317317 -1.0448335 -0.68427612 -2.8660855 -409.72547 0 329700 -409.72547 -409.72547 0.2631706 0.4301234 -0.010099486 0.36948788 -409.72547 0 329719 -409.72547 -409.72547 -0.024360935 0.021026959 -0.061875432 -0.032234332 -409.72547 0 Loop time of 0.4594 on 1 procs for 368 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.725067413 -409.725467286 -409.725467286 Force two-norm initial, final = 0.302436 7.1369e-05 Force max component initial, final = 0.234913 5.306e-05 Final line search alpha, max atom move = 1 5.306e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3933 | 0.3933 | 0.3933 | 0.0 | 85.61 Neigh | 0.012723 | 0.012723 | 0.012723 | 0.0 | 2.77 Comm | 0.013063 | 0.013063 | 0.013063 | 0.0 | 2.84 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.09 Other | | 0.03982 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22976 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 198.069 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 : 329719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329719 -409.7624 -409.7624 -39.583633 282.64677 -7.2300494 -394.16762 -409.7624 0 329800 -409.76324 -409.76324 2.7764477 12.215575 0.95978351 -4.8460151 -409.76324 0 329900 -409.76325 -409.76325 0.48305172 0.34372608 0.43726427 0.66816481 -409.76325 0 330000 -409.76325 -409.76325 0.026911795 0.089584163 -0.072410877 0.0635621 -409.76325 0 330100 -409.76325 -409.76325 -0.0096219806 -0.082409011 -0.052083951 0.10562702 -409.76325 0 330200 -409.76325 -409.76325 0.00094845943 0.0010677795 0.00085684338 0.0009207554 -409.76325 0 330300 -409.76325 -409.76325 -4.5377527e-07 -5.0201856e-07 -5.7919958e-07 -2.8010765e-07 -409.76325 0 330333 -409.76325 -409.76325 3.4122218e-07 -1.1962464e-07 3.9011128e-07 7.531799e-07 -409.76325 0 Loop time of 0.736811 on 1 procs for 614 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.762396655 -409.763248441 -409.763248441 Force two-norm initial, final = 0.432503 8.14977e-10 Force max component initial, final = 0.337991 6.45908e-10 Final line search alpha, max atom move = 1 6.45908e-10 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63021 | 0.63021 | 0.63021 | 0.0 | 85.53 Neigh | 0.021431 | 0.021431 | 0.021431 | 0.0 | 2.91 Comm | 0.021103 | 0.021103 | 0.021103 | 0.0 | 2.86 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.09 Other | | 0.0633 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22964 ave 22964 max 22964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22964 Ave neighs/atom = 197.966 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 : 330333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330333 -409.81157 -409.81157 -42.688376 364.84512 6.0563651 -498.96662 -409.81157 0 330400 -409.81299 -409.81299 7.1832729 33.743023 9.7754053 -21.96861 -409.81299 0 330500 -409.813 -409.813 1.3534616 -0.048998306 -0.29857916 4.4079622 -409.813 0 330600 -409.813 -409.813 0.88058793 0.87588687 0.48375213 1.2821248 -409.813 0 330700 -409.813 -409.813 0.71856079 1.0106248 0.082619608 1.0624379 -409.813 0 330800 -409.813 -409.813 0.049244426 -0.067715297 0.059441109 0.15600747 -409.813 0 330900 -409.813 -409.813 0.013617408 -0.026764764 0.039996374 0.027620616 -409.813 0 331000 -409.813 -409.813 0.001442345 0.0023442304 0.0045215474 -0.0025387427 -409.813 0 331100 -409.813 -409.813 4.5969333e-10 1.7581161e-08 7.094777e-09 -2.3296858e-08 -409.813 0 331113 -409.813 -409.813 -8.9312566e-07 -1.0116897e-06 -9.2950983e-07 -7.3817743e-07 -409.813 0 Loop time of 0.971209 on 1 procs for 780 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.811573843 -409.813003821 -409.813003821 Force two-norm initial, final = 0.55152 1.37827e-09 Force max component initial, final = 0.427826 8.67175e-10 Final line search alpha, max atom move = 1 8.67175e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83081 | 0.83081 | 0.83081 | 0.0 | 85.54 Neigh | 0.026308 | 0.026308 | 0.026308 | 0.0 | 2.71 Comm | 0.027908 | 0.027908 | 0.027908 | 0.0 | 2.87 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.09 Other | | 0.08515 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22968 ave 22968 max 22968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22968 Ave neighs/atom = 198 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 : 331113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331113 -409.8716 -409.8716 -66.690346 408.33289 15.735596 -624.13952 -409.8716 0 331200 -409.87369 -409.87369 -32.13654 -26.541663 -23.050369 -46.817588 -409.87369 0 331300 -409.87376 -409.87376 -5.4733946 0.98142206 0.89721533 -18.298821 -409.87376 0 331400 -409.87376 -409.87376 -1.9809809 -1.8783206 -1.7944425 -2.2701797 -409.87376 0 331500 -409.87376 -409.87376 0.9469466 -0.17234457 1.1415628 1.8716216 -409.87376 0 331600 -409.87376 -409.87376 0.092574335 0.23463766 0.14549536 -0.10241001 -409.87376 0 331700 -409.87376 -409.87376 0.021490251 0.062885051 0.014139682 -0.012553981 -409.87376 0 Loop time of 0.843519 on 1 procs for 587 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.871600611 -409.873762855 -409.873762855 Force two-norm initial, final = 0.665794 6.08715e-05 Force max component initial, final = 0.535107 5.38942e-05 Final line search alpha, max atom move = 1 5.38942e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6028 | 0.6028 | 0.6028 | 0.0 | 71.46 Neigh | 0.14929 | 0.14929 | 0.14929 | 0.0 | 17.70 Comm | 0.029454 | 0.029454 | 0.029454 | 0.0 | 3.49 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.08 Other | | 0.0612 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22976 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 198.069 Neighbor list builds = 274 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331700 -409.94067 -409.94067 -94.852227 430.61214 26.272679 -741.4415 -409.94067 0 331800 -409.94362 -409.94362 1.1171618 -8.9807641 7.2592018 5.0730477 -409.94362 0 331900 -409.94363 -409.94363 0.02415735 -0.035466316 -1.5930397 1.7009781 -409.94363 0 332000 -409.94363 -409.94363 0.14466482 0.031358883 0.21904265 0.18359292 -409.94363 0 332084 -409.94363 -409.94363 -0.00043388009 0.0071542452 -0.0062800743 -0.0021758112 -409.94363 0 Loop time of 0.50404 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 = -409.940673403 -409.943626616 -409.943626616 Force two-norm initial, final = 0.765534 8.51227e-06 Force max component initial, final = 0.635608 6.13038e-06 Final line search alpha, max atom move = 1 6.13038e-06 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40661 | 0.40661 | 0.40661 | 0.0 | 80.67 Neigh | 0.039305 | 0.039305 | 0.039305 | 0.0 | 7.80 Comm | 0.015788 | 0.015788 | 0.015788 | 0.0 | 3.13 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.09 Other | | 0.04183 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22772 ave 22772 max 22772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22772 Ave neighs/atom = 196.31 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 : 332084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332084 -410.01618 -410.01618 -141.78151 388.82047 24.38134 -838.54632 -410.01618 0 332100 -410.01934 -410.01934 -54.705596 -195.15827 -157.3892 188.43068 -410.01934 0 332200 -410.0199 -410.0199 -6.0162511 -2.9949586 -14.635276 -0.41851902 -410.0199 0 332300 -410.01993 -410.01993 0.27808428 -1.3978661 -1.1077348 3.3398537 -410.01993 0 332400 -410.01993 -410.01993 -4.0107208 -4.3022361 -2.3986485 -5.3312779 -410.01993 0 332500 -410.01993 -410.01993 -1.5125924 -0.91147856 -0.74092678 -2.8853719 -410.01993 0 332600 -410.01993 -410.01993 -0.0098975653 0.0049908956 -0.019137779 -0.015545812 -410.01993 0 332700 -410.01993 -410.01993 -0.00044352094 0.0053317219 -0.0040841191 -0.0025781656 -410.01993 0 332705 -410.01993 -410.01993 -0.012000841 -0.016702857 -0.014846853 -0.0044528133 -410.01993 0 Loop time of 0.780639 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 = -410.016181354 -410.019931147 -410.019931147 Force two-norm initial, final = 0.826975 2.03915e-05 Force max component initial, final = 0.718759 1.431e-05 Final line search alpha, max atom move = 1 1.431e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63424 | 0.63424 | 0.63424 | 0.0 | 81.25 Neigh | 0.056906 | 0.056906 | 0.056906 | 0.0 | 7.29 Comm | 0.024004 | 0.024004 | 0.024004 | 0.0 | 3.07 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.09 Other | | 0.06467 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22753 ave 22753 max 22753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22753 Ave neighs/atom = 196.147 Neighbor list builds = 100 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332705 -410.09547 -410.09547 -201.6116 296.58585 28.158544 -929.57919 -410.09547 0 332800 -410.09982 -410.09982 19.308827 73.243219 14.355184 -29.671921 -410.09982 0 332900 -410.09989 -410.09989 1.6399041 6.3335449 1.970684 -3.3845166 -410.09989 0 333000 -410.0999 -410.0999 -0.3957378 0.75434605 0.6889625 -2.6305219 -410.0999 0 333100 -410.0999 -410.0999 0.039476706 -0.41226131 0.21629847 0.31439295 -410.0999 0 333200 -410.0999 -410.0999 -0.15258271 -0.31783862 -0.015672612 -0.12423689 -410.0999 0 333300 -410.0999 -410.0999 -0.091577514 -0.13976186 -0.088704845 -0.046265842 -410.0999 0 333400 -410.0999 -410.0999 -0.055970258 -0.0051275757 -0.11562708 -0.047156121 -410.0999 0 333500 -410.0999 -410.0999 0.010838038 0.012163494 0.010181984 0.010168635 -410.0999 0 333600 -410.0999 -410.0999 0.00022820679 -0.00048161418 -0.0011135126 0.0022797472 -410.0999 0 333700 -410.0999 -410.0999 -3.2281143e-06 2.342327e-06 -3.4131467e-05 2.2104798e-05 -410.0999 0 333800 -410.0999 -410.0999 4.6218698e-06 4.5507667e-06 4.0312001e-06 5.2836424e-06 -410.0999 0 333815 -410.0999 -410.0999 7.9327108e-09 -1.2748104e-07 1.0706148e-07 4.4217692e-08 -410.0999 0 Loop time of 1.36713 on 1 procs for 1110 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.095466303 -410.099895586 -410.099895586 Force two-norm initial, final = 0.873869 1.65762e-10 Force max component initial, final = 0.79665 1.09199e-10 Final line search alpha, max atom move = 1 1.09199e-10 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1513 | 1.1513 | 1.1513 | 0.0 | 84.21 Neigh | 0.056422 | 0.056422 | 0.056422 | 0.0 | 4.13 Comm | 0.040304 | 0.040304 | 0.040304 | 0.0 | 2.95 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.02 Modify | 0.0012131 | 0.0012131 | 0.0012131 | 0.0 | 0.09 Other | | 0.1176 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22780 ave 22780 max 22780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22780 Ave neighs/atom = 196.379 Neighbor list builds = 100 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333815 -410.17544 -410.17544 -253.80451 173.33683 48.758875 -983.50924 -410.17544 0 333900 -410.18018 -410.18018 -14.697446 14.212801 -90.526899 32.221759 -410.18018 0 334000 -410.1802 -410.1802 -0.17862218 -0.18656648 0.14000395 -0.48930401 -410.1802 0 334100 -410.18021 -410.18021 0.61269574 1.1433482 0.46592871 0.22881028 -410.18021 0 334200 -410.18021 -410.18021 0.003342879 -0.34586389 -0.045860469 0.401753 -410.18021 0 334300 -410.18021 -410.18021 -0.17681645 -0.26148476 -0.087003102 -0.18196148 -410.18021 0 334400 -410.18021 -410.18021 -0.031231943 -0.078191375 0.054133727 -0.069638181 -410.18021 0 334433 -410.18021 -410.18021 0.047620096 0.079774826 -0.0015486899 0.064634151 -410.18021 0 Loop time of 0.799245 on 1 procs for 618 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.175436035 -410.180205616 -410.180205616 Force two-norm initial, final = 0.894586 8.92342e-05 Force max component initial, final = 0.842681 6.83205e-05 Final line search alpha, max atom move = 1 6.83205e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66014 | 0.66014 | 0.66014 | 0.0 | 82.60 Neigh | 0.046556 | 0.046556 | 0.046556 | 0.0 | 5.83 Comm | 0.023921 | 0.023921 | 0.023921 | 0.0 | 2.99 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.09 Other | | 0.06781 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 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 : 334433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334433 -410.2529 -410.2529 -324.9379 -7.1743007 33.072041 -1000.7114 -410.2529 0 334500 -410.25748 -410.25748 57.220165 148.2096 44.148149 -20.697256 -410.25748 0 334600 -410.2576 -410.2576 2.6828227 1.6322674 1.9931998 4.4230009 -410.2576 0 334700 -410.2576 -410.2576 2.0034382 1.6865075 2.0677742 2.256033 -410.2576 0 334800 -410.2576 -410.2576 0.4453767 0.36950676 0.71138708 0.25523626 -410.2576 0 334900 -410.2576 -410.2576 -0.24818869 -0.2799117 -0.096996864 -0.36765751 -410.2576 0 335000 -410.2576 -410.2576 -0.12942081 -0.10486688 -0.14050479 -0.14289076 -410.2576 0 335100 -410.2576 -410.2576 -0.0019348571 -0.012065638 0.040067099 -0.033806032 -410.2576 0 335200 -410.2576 -410.2576 0.017047847 0.019254489 0.016123923 0.015765131 -410.2576 0 335268 -410.2576 -410.2576 -0.00038638888 -0.00013421245 0.0016909379 -0.0027158921 -410.2576 0 Loop time of 1.01832 on 1 procs for 835 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.252904604 -410.257600029 -410.257600029 Force two-norm initial, final = 0.893806 2.96165e-06 Force max component initial, final = 0.857186 2.32668e-06 Final line search alpha, max atom move = 1 2.32668e-06 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87172 | 0.87172 | 0.87172 | 0.0 | 85.60 Neigh | 0.02705 | 0.02705 | 0.02705 | 0.0 | 2.66 Comm | 0.02939 | 0.02939 | 0.02939 | 0.0 | 2.89 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.09 Other | | 0.08902 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22820 ave 22820 max 22820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22820 Ave neighs/atom = 196.724 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335268 -410.32309 -410.32309 -317.54635 -108.4386 58.218365 -902.4188 -410.32309 0 335300 -410.32656 -410.32656 -70.23663 -141.94991 -24.372728 -44.38725 -410.32656 0 335400 -410.32674 -410.32674 5.9607859 12.051161 0.38013305 5.4510637 -410.32674 0 335500 -410.32674 -410.32674 0.86638869 0.67401934 2.1254078 -0.20026102 -410.32674 0 335600 -410.32674 -410.32674 0.74541929 1.2070401 1.0597121 -0.030494366 -410.32674 0 335700 -410.32674 -410.32674 -1.3820949 -1.1661195 -0.97712965 -2.0030355 -410.32674 0 335800 -410.32674 -410.32674 0.25586659 0.7647272 -0.35690894 0.3597815 -410.32674 0 335900 -410.32674 -410.32674 0.0093664294 0.0069781197 -0.0060289038 0.027150072 -410.32674 0 336000 -410.32674 -410.32674 0.0050346221 0.0079617473 0.001272353 0.005869766 -410.32674 0 336081 -410.32674 -410.32674 -0.0026644472 -0.0083544498 -0.002916721 0.0032778292 -410.32674 0 Loop time of 0.994684 on 1 procs for 813 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.323085956 -410.326742003 -410.326742003 Force two-norm initial, final = 0.810896 8.97608e-06 Force max component initial, final = 0.772749 7.15173e-06 Final line search alpha, max atom move = 1 7.15173e-06 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84403 | 0.84403 | 0.84403 | 0.0 | 84.85 Neigh | 0.034428 | 0.034428 | 0.034428 | 0.0 | 3.46 Comm | 0.028954 | 0.028954 | 0.028954 | 0.0 | 2.91 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.09 Other | | 0.08623 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22832 ave 22832 max 22832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22832 Ave neighs/atom = 196.828 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 : 336081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336081 -410.37917 -410.37917 -265.91275 -211.18623 99.719621 -686.27166 -410.37917 0 336100 -410.38104 -410.38104 -3.4156048 18.598329 -12.920419 -15.924724 -410.38104 0 336200 -410.38126 -410.38126 -3.6645923 -5.3390794 -7.3068144 1.6521168 -410.38126 0 336300 -410.38127 -410.38127 3.1411447 5.3184032 0.82204938 3.2829816 -410.38127 0 336400 -410.38127 -410.38127 0.45001185 1.1782124 0.82994686 -0.65812372 -410.38127 0 336500 -410.38127 -410.38127 0.037869033 0.0073840155 0.039746993 0.066476089 -410.38127 0 336600 -410.38127 -410.38127 0.023185598 0.048154301 -0.0080324617 0.029434954 -410.38127 0 336700 -410.38127 -410.38127 -0.0048620114 -0.019799057 0.0077795286 -0.0025665052 -410.38127 0 336800 -410.38127 -410.38127 -0.01427879 -0.0027412668 -0.0099559934 -0.030139111 -410.38127 0 336866 -410.38127 -410.38127 -0.00027560351 -0.0010940497 1.068267e-05 0.00025655649 -410.38127 0 Loop time of 0.970479 on 1 procs for 785 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.379166085 -410.38126853 -410.38126853 Force two-norm initial, final = 0.643698 1.19058e-06 Force max component initial, final = 0.587503 9.36443e-07 Final line search alpha, max atom move = 1 9.36443e-07 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82194 | 0.82194 | 0.82194 | 0.0 | 84.69 Neigh | 0.034803 | 0.034803 | 0.034803 | 0.0 | 3.59 Comm | 0.028311 | 0.028311 | 0.028311 | 0.0 | 2.92 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.09 Other | | 0.08439 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4718 ave 4718 max 4718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22832 ave 22832 max 22832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22832 Ave neighs/atom = 196.828 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 : 336866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336866 -410.41346 -410.41346 -174.66446 -265.36373 151.08153 -409.71119 -410.41346 0 336900 -410.41419 -410.41419 13.21021 12.241255 4.9049352 22.484439 -410.41419 0 337000 -410.41423 -410.41423 0.10236671 -0.080720108 0.38618827 0.0016319525 -410.41423 0 337100 -410.41423 -410.41423 0.15103872 0.34982351 -0.043914974 0.14720763 -410.41423 0 337200 -410.41423 -410.41423 -0.015514832 -0.0021590485 -0.033715849 -0.0106696 -410.41423 0 337300 -410.41423 -410.41423 -9.327035e-05 0.00072183442 0.00026977563 -0.0012714211 -410.41423 0 337400 -410.41423 -410.41423 -0.00011313205 -8.3811291e-05 -7.4439701e-05 -0.00018114515 -410.41423 0 337500 -410.41423 -410.41423 -8.0758216e-06 -2.7527228e-05 -2.5901737e-05 2.92015e-05 -410.41423 0 337600 -410.41423 -410.41423 3.5582357e-07 8.2099978e-07 -1.3294717e-07 3.794181e-07 -410.41423 0 337700 -410.41423 -410.41423 5.5474111e-08 9.304234e-10 1.1908043e-07 4.6411481e-08 -410.41423 0 337713 -410.41423 -410.41423 2.2954903e-09 -2.9695526e-09 1.1108769e-09 8.7451464e-09 -410.41423 0 Loop time of 1.00663 on 1 procs for 847 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.413463402 -410.414227981 -410.414227981 Force two-norm initial, final = 0.449124 1.51e-11 Force max component initial, final = 0.350676 7.4854e-12 Final line search alpha, max atom move = 1 7.4854e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86859 | 0.86859 | 0.86859 | 0.0 | 86.29 Neigh | 0.020168 | 0.020168 | 0.020168 | 0.0 | 2.00 Comm | 0.028555 | 0.028555 | 0.028555 | 0.0 | 2.84 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.09 Other | | 0.08824 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22840 ave 22840 max 22840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22840 Ave neighs/atom = 196.897 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337713 -410.42257 -410.42257 -58.390225 -276.15896 206.95221 -105.96393 -410.42257 0 337800 -410.42268 -410.42268 -2.2818962 -3.2569686 1.8525391 -5.441259 -410.42268 0 337900 -410.42268 -410.42268 -0.38470323 0.94847322 -3.9229416 1.8203587 -410.42268 0 338000 -410.42268 -410.42268 0.84239817 0.94300222 1.6148223 -0.030630033 -410.42268 0 338100 -410.42268 -410.42268 0.10908244 0.051242884 -0.045421929 0.32142638 -410.42268 0 338200 -410.42268 -410.42268 -0.037590351 -0.0092467248 -0.021772074 -0.081752253 -410.42268 0 338300 -410.42268 -410.42268 -0.004376167 -0.0041716876 -0.0050210639 -0.0039357495 -410.42268 0 338400 -410.42268 -410.42268 -0.0011659306 -0.003307816 8.2082792e-05 -0.00027205871 -410.42268 0 338500 -410.42268 -410.42268 2.8254264e-05 3.1890907e-05 1.9957515e-05 3.291437e-05 -410.42268 0 338600 -410.42268 -410.42268 -7.0898701e-07 -6.3201742e-07 -6.3090518e-07 -8.6403845e-07 -410.42268 0 338700 -410.42268 -410.42268 -7.3865405e-08 -3.1666168e-08 -2.6238911e-08 -1.6369114e-07 -410.42268 0 338800 -410.42268 -410.42268 6.7182859e-09 1.2812691e-08 5.8626805e-09 1.4794863e-09 -410.42268 0 338868 -410.42268 -410.42268 -5.7734262e-09 -1.6084406e-08 -1.4301356e-10 -1.0928588e-09 -410.42268 0 Loop time of 1.37098 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 = -410.422570791 -410.422679897 -410.422679897 Force two-norm initial, final = 0.310442 1.39461e-11 Force max component initial, final = 0.236339 1.37673e-11 Final line search alpha, max atom move = 1 1.37673e-11 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.199 | 1.199 | 1.199 | 0.0 | 87.46 Neigh | 0.0098562 | 0.0098562 | 0.0098562 | 0.0 | 0.72 Comm | 0.038188 | 0.038188 | 0.038188 | 0.0 | 2.79 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.02 Modify | 0.0012851 | 0.0012851 | 0.0012851 | 0.0 | 0.09 Other | | 0.1224 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22836 ave 22836 max 22836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22836 Ave neighs/atom = 196.862 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338868 -410.40785 -410.40785 52.596696 -277.18875 253.68494 181.29389 -410.40785 0 338900 -410.40809 -410.40809 -23.560646 -25.15755 -42.230586 -3.293801 -410.40809 0 339000 -410.40811 -410.40811 -6.7866391 -8.6873118 -17.648977 5.9763718 -410.40811 0 339100 -410.40811 -410.40811 -1.253872 -1.6271976 -3.2084062 1.0739878 -410.40811 0 339200 -410.40811 -410.40811 -0.74213793 -0.91061597 -1.666674 0.35087619 -410.40811 0 339300 -410.40811 -410.40811 -0.22051248 -0.25650526 -0.43893489 0.0339027 -410.40811 0 339400 -410.40811 -410.40811 -0.80006442 -0.98793628 -1.7901955 0.37793854 -410.40811 0 339500 -410.40811 -410.40811 -0.52202952 -0.57557855 -0.92501114 -0.065498849 -410.40811 0 339600 -410.40811 -410.40811 -0.41828835 -0.17958715 0.23730784 -1.3125857 -410.40811 0 339700 -410.40811 -410.40811 -0.10992135 -0.046334489 0.065066504 -0.34849606 -410.40811 0 339800 -410.40811 -410.40811 -0.0017085715 -0.014068681 -0.045223184 0.05416615 -410.40811 0 339900 -410.40811 -410.40811 -0.0033555183 0.0097432535 -0.019258866 -0.00055094238 -410.40811 0 340000 -410.40811 -410.40811 -0.00092212193 -0.0017988409 0.001753583 -0.0027211079 -410.40811 0 340022 -410.40811 -410.40811 -1.3146758e-05 -6.205964e-06 -6.3144612e-06 -2.6919848e-05 -410.40811 0 Loop time of 1.4871 on 1 procs for 1154 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.407849131 -410.408113054 -410.408113054 Force two-norm initial, final = 0.362015 3.07711e-08 Force max component initial, final = 0.237213 2.30361e-08 Final line search alpha, max atom move = 1 2.30361e-08 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2173 | 1.2173 | 1.2173 | 0.0 | 81.86 Neigh | 0.098123 | 0.098123 | 0.098123 | 0.0 | 6.60 Comm | 0.045141 | 0.045141 | 0.045141 | 0.0 | 3.04 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.02 Modify | 0.0012937 | 0.0012937 | 0.0012937 | 0.0 | 0.09 Other | | 0.125 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22660 ave 22660 max 22660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22660 Ave neighs/atom = 195.345 Neighbor list builds = 174 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340022 -410.3745 -410.3745 137.05048 -291.0414 287.17246 415.02037 -410.3745 0 340100 -410.37539 -410.37539 5.2761767 1.1698895 -2.4827422 17.141383 -410.37539 0 340200 -410.37541 -410.37541 4.5966271 2.2359877 -0.1786143 11.732508 -410.37541 0 340300 -410.37541 -410.37541 0.93633874 0.48225558 0.022392868 2.3043678 -410.37541 0 340400 -410.37541 -410.37541 -1.37523 -0.79968227 -0.21406919 -3.1119385 -410.37541 0 340500 -410.37541 -410.37541 -0.93440439 -0.46553321 -0.00033651465 -2.3373434 -410.37541 0 340600 -410.37541 -410.37541 -0.26096695 -0.11413453 0.04470737 -0.71347369 -410.37541 0 340700 -410.37541 -410.37541 -0.1883488 -0.077854822 0.040844341 -0.52803593 -410.37541 0 340800 -410.37541 -410.37541 -0.007755271 0.061226083 0.0093493411 -0.093841238 -410.37541 0 340900 -410.37541 -410.37541 -0.022006305 -0.012224064 -0.039948687 -0.013846165 -410.37541 0 341000 -410.37541 -410.37541 -0.012398849 -0.0073179173 -0.036874839 0.0069962104 -410.37541 0 341100 -410.37541 -410.37541 0.0043377168 0.0095922622 0.0063102807 -0.0028893926 -410.37541 0 341163 -410.37541 -410.37541 -0.011200542 0.0070367118 -0.027156215 -0.013482122 -410.37541 0 Loop time of 1.44633 on 1 procs for 1141 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.374495437 -410.375407816 -410.375407816 Force two-norm initial, final = 0.512368 2.75549e-05 Force max component initial, final = 0.355174 2.32376e-05 Final line search alpha, max atom move = 1 2.32376e-05 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1994 | 1.1994 | 1.1994 | 0.0 | 82.93 Neigh | 0.07914 | 0.07914 | 0.07914 | 0.0 | 5.47 Comm | 0.043023 | 0.043023 | 0.043023 | 0.0 | 2.97 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.02 Modify | 0.0012743 | 0.0012743 | 0.0012743 | 0.0 | 0.09 Other | | 0.1232 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22648 ave 22648 max 22648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22648 Ave neighs/atom = 195.241 Neighbor list builds = 144 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341163 -410.33115 -410.33115 200.66604 50.772937 11.315698 539.90947 -410.33115 0 341200 -410.33231 -410.33231 14.008719 10.248301 -0.91003835 32.687893 -410.33231 0 341300 -410.33237 -410.33237 5.6863794 0.60487935 -8.0490675 24.503326 -410.33237 0 341400 -410.33238 -410.33238 2.7036448 1.6825915 0.35196084 6.0763819 -410.33238 0 341500 -410.33238 -410.33238 0.98881074 0.61755176 0.057084711 2.2917957 -410.33238 0 341600 -410.33238 -410.33238 0.10896487 0.059461844 -0.024653102 0.29208586 -410.33238 0 341700 -410.33238 -410.33238 0.59605052 0.36772691 0.012944994 1.4074796 -410.33238 0 341800 -410.33238 -410.33238 0.26095897 0.14097209 -0.067627386 0.70953219 -410.33238 0 341900 -410.33238 -410.33238 0.020856092 0.027229101 0.050504357 -0.015165183 -410.33238 0 342000 -410.33238 -410.33238 -0.06639717 -0.025222972 -0.010017004 -0.16395153 -410.33238 0 342100 -410.33238 -410.33238 0.00051760496 -0.00019250135 0.013111419 -0.011366102 -410.33238 0 342200 -410.33238 -410.33238 -0.00010793983 -9.5446382e-05 -0.00011786909 -0.00011050402 -410.33238 0 342300 -410.33238 -410.33238 2.4162971e-06 3.9543932e-06 5.2634225e-06 -1.9689245e-06 -410.33238 0 342400 -410.33238 -410.33238 -1.9693698e-10 -2.5675112e-09 -3.1242117e-09 5.1009119e-09 -410.33238 0 342500 -410.33238 -410.33238 -3.1680998e-09 -3.5478326e-09 -9.6296705e-10 -4.9934998e-09 -410.33238 0 342573 -410.33238 -410.33238 1.5513361e-11 -3.0634635e-09 2.5225437e-09 5.8745985e-10 -410.33238 0 Loop time of 1.90388 on 1 procs for 1410 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.331153669 -410.332384614 -410.332384614 Force two-norm initial, final = 0.484381 3.6624e-12 Force max component initial, final = 0.462085 2.62236e-12 Final line search alpha, max atom move = 1 2.62236e-12 Iterations, force evaluations = 1410 2820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5083 | 1.5083 | 1.5083 | 0.0 | 79.23 Neigh | 0.1773 | 0.1773 | 0.1773 | 0.0 | 9.31 Comm | 0.059902 | 0.059902 | 0.059902 | 0.0 | 3.15 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.02 Modify | 0.0015731 | 0.0015731 | 0.0015731 | 0.0 | 0.08 Other | | 0.1565 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22664 ave 22664 max 22664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22664 Ave neighs/atom = 195.379 Neighbor list builds = 312 Dangerous builds = 273 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342573 -410.27988 -410.27988 189.44741 -359.41095 282.1527 645.60048 -410.27988 0 342600 -410.28174 -410.28174 -12.236291 -15.09379 -21.396019 -0.21906296 -410.28174 0 342700 -410.28185 -410.28185 -0.70810025 -0.92604229 -0.49978003 -0.69847842 -410.28185 0 342800 -410.28185 -410.28185 0.48900584 0.59032125 -0.028756647 0.9054529 -410.28185 0 342900 -410.28185 -410.28185 -0.71282691 -1.1606217 -0.32237343 -0.65548561 -410.28185 0 343000 -410.28185 -410.28185 -0.4718712 -0.15980954 -0.79424472 -0.46155935 -410.28185 0 343100 -410.28185 -410.28185 -0.0044121362 -0.026055825 0.0050497642 0.0077696524 -410.28185 0 343200 -410.28185 -410.28185 -0.007018605 -0.0055737241 -0.001213115 -0.014268976 -410.28185 0 343300 -410.28185 -410.28185 -0.00021377078 -0.00019102936 -0.00018785667 -0.00026242629 -410.28185 0 343357 -410.28185 -410.28185 -2.3096063e-07 1.7913153e-06 3.0318118e-06 -5.5160089e-06 -410.28185 0 Loop time of 0.974458 on 1 procs for 784 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.279880101 -410.281850673 -410.281850673 Force two-norm initial, final = 0.699406 1.16102e-08 Force max component initial, final = 0.552624 4.7209e-09 Final line search alpha, max atom move = 1 4.7209e-09 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83595 | 0.83595 | 0.83595 | 0.0 | 85.79 Neigh | 0.0252 | 0.0252 | 0.0252 | 0.0 | 2.59 Comm | 0.027632 | 0.027632 | 0.027632 | 0.0 | 2.84 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.09 Other | | 0.08464 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22864 ave 22864 max 22864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22864 Ave neighs/atom = 197.103 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 : 343357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343357 -410.22455 -410.22455 232.24001 -316.40605 292.00001 721.12607 -410.22455 0 343400 -410.2268 -410.2268 -13.409753 -19.657296 -4.5987832 -15.973178 -410.2268 0 343500 -410.22688 -410.22688 2.464553 0.96257327 5.6349426 0.79614297 -410.22688 0 343600 -410.22688 -410.22688 0.45261341 -0.086662594 0.95757849 0.48692433 -410.22688 0 343700 -410.22688 -410.22688 0.31710685 0.13926206 0.17810182 0.63395668 -410.22688 0 343800 -410.22688 -410.22688 -0.030731384 0.011543131 -0.036620358 -0.067116926 -410.22688 0 343900 -410.22688 -410.22688 -0.011566465 -0.0049573872 -0.015008015 -0.014733992 -410.22688 0 343916 -410.22688 -410.22688 -0.00086413632 -0.0030178471 -0.0011495541 0.0015749922 -410.22688 0 Loop time of 0.695257 on 1 procs for 559 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.224551009 -410.226881505 -410.226881505 Force two-norm initial, final = 0.7438 4.44547e-06 Force max component initial, final = 0.61735 2.58482e-06 Final line search alpha, max atom move = 1 2.58482e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59191 | 0.59191 | 0.59191 | 0.0 | 85.13 Neigh | 0.023254 | 0.023254 | 0.023254 | 0.0 | 3.34 Comm | 0.019878 | 0.019878 | 0.019878 | 0.0 | 2.86 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.09 Other | | 0.05948 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22824 ave 22824 max 22824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22824 Ave neighs/atom = 196.759 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 : 343916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343916 -410.17093 -410.17093 258.30112 -252.84053 294.2874 733.45648 -410.17093 0 344000 -410.17322 -410.17322 -11.91285 -26.148097 -14.265829 4.6753765 -410.17322 0 344100 -410.17323 -410.17323 -0.15144343 -0.22036455 -0.22762553 -0.0063402003 -410.17323 0 344200 -410.17323 -410.17323 -0.48042384 -0.38730868 -0.665185 -0.38877784 -410.17323 0 344300 -410.17323 -410.17323 -0.17868074 -0.14886356 -0.2438389 -0.14333977 -410.17323 0 344400 -410.17323 -410.17323 0.028215432 0.042886619 0.01279879 0.028960886 -410.17323 0 344500 -410.17323 -410.17323 0.0016004996 -0.001592135 0.0093109412 -0.0029173073 -410.17323 0 344600 -410.17323 -410.17323 -0.0039058151 0.001712453 -0.012428536 -0.0010013626 -410.17323 0 344700 -410.17323 -410.17323 -6.547799e-06 -1.6133283e-05 -1.8500557e-05 1.4990443e-05 -410.17323 0 344756 -410.17323 -410.17323 -2.5091891e-08 -1.3956077e-08 7.9338832e-09 -6.9253478e-08 -410.17323 0 Loop time of 1.04647 on 1 procs for 840 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.170925193 -410.17323149 -410.17323149 Force two-norm initial, final = 0.734819 1.46486e-10 Force max component initial, final = 0.628024 5.92945e-11 Final line search alpha, max atom move = 1 5.92945e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8874 | 0.8874 | 0.8874 | 0.0 | 84.80 Neigh | 0.037109 | 0.037109 | 0.037109 | 0.0 | 3.55 Comm | 0.030187 | 0.030187 | 0.030187 | 0.0 | 2.88 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.09 Other | | 0.09065 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22832 ave 22832 max 22832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22832 Ave neighs/atom = 196.828 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 : 344756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344756 -410.12356 -410.12356 230.42936 -237.21443 246.61725 681.88525 -410.12356 0 344800 -410.12539 -410.12539 10.790744 7.558034 13.461617 11.352582 -410.12539 0 344900 -410.12545 -410.12545 3.3419996 2.5911024 4.1782272 3.2566692 -410.12545 0 345000 -410.12545 -410.12545 0.11119331 -0.34062773 0.48944994 0.18475771 -410.12545 0 345050 -410.12545 -410.12545 0.042696852 0.070422597 0.046882523 0.010785437 -410.12545 0 Loop time of 0.386756 on 1 procs for 294 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.123555814 -410.125447369 -410.125447369 Force two-norm initial, final = 0.674404 0.000126579 Force max component initial, final = 0.583995 6.03381e-05 Final line search alpha, max atom move = 1 6.03381e-05 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31499 | 0.31499 | 0.31499 | 0.0 | 81.44 Neigh | 0.027675 | 0.027675 | 0.027675 | 0.0 | 7.16 Comm | 0.01175 | 0.01175 | 0.01175 | 0.0 | 3.04 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.07 Other | | 0.03193 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22828 ave 22828 max 22828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22828 Ave neighs/atom = 196.793 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 : 345050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345050 -410.08526 -410.08526 175.27286 -211.7562 157.5092 580.0656 -410.08526 0 345100 -410.08652 -410.08652 -23.212866 -17.282612 -32.245888 -20.110097 -410.08652 0 345200 -410.08654 -410.08654 0.36494078 1.4619682 -5.303906 4.9367601 -410.08654 0 345300 -410.08655 -410.08655 0.52886691 1.0089865 1.0887413 -0.51112699 -410.08655 0 345400 -410.08655 -410.08655 0.083941155 -0.080786664 0.48123012 -0.14862 -410.08655 0 345500 -410.08655 -410.08655 0.02731671 -0.021565519 0.011074713 0.092440935 -410.08655 0 345600 -410.08655 -410.08655 0.0058732036 -0.0045701097 0.012324412 0.009865309 -410.08655 0 345700 -410.08655 -410.08655 0.00021075408 0.00012767468 0.00037048581 0.00013410175 -410.08655 0 345800 -410.08655 -410.08655 3.0455797e-05 4.6263708e-05 -2.9646551e-07 4.5400149e-05 -410.08655 0 345900 -410.08655 -410.08655 -4.2582112e-08 -7.1517222e-08 -4.8332036e-08 -7.897079e-09 -410.08655 0 346000 -410.08655 -410.08655 2.4029245e-09 -8.2282774e-10 7.2542421e-09 7.7735932e-10 -410.08655 0 346071 -410.08655 -410.08655 -2.8014658e-09 -2.6019881e-09 -4.8609284e-09 -9.4148081e-10 -410.08655 0 Loop time of 1.2583 on 1 procs for 1021 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.085263325 -410.086546203 -410.086546203 Force two-norm initial, final = 0.562414 4.97445e-12 Force max component initial, final = 0.496894 4.16424e-12 Final line search alpha, max atom move = 1 4.16424e-12 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0915 | 1.0915 | 1.0915 | 0.0 | 86.75 Neigh | 0.020149 | 0.020149 | 0.020149 | 0.0 | 1.60 Comm | 0.03525 | 0.03525 | 0.03525 | 0.0 | 2.80 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.0011334 | 0.0011334 | 0.0011334 | 0.0 | 0.09 Other | | 0.1101 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22828 ave 22828 max 22828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22828 Ave neighs/atom = 196.793 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 : 346071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346071 -410.05694 -410.05694 131.96872 -147.921 109.77044 434.05674 -410.05694 0 346100 -410.0576 -410.0576 -9.1738222 -5.829109 -20.729941 -0.96241669 -410.0576 0 346200 -410.05765 -410.05765 2.6348695 -5.1673461 6.5878748 6.4840797 -410.05765 0 346300 -410.05765 -410.05765 0.29760028 0.36573657 0.13715483 0.38990943 -410.05765 0 346400 -410.05765 -410.05765 -0.035698344 -0.024469277 -0.077544534 -0.0050812217 -410.05765 0 346500 -410.05765 -410.05765 -0.0036889042 -0.015386393 0.01044024 -0.0061205597 -410.05765 0 346600 -410.05765 -410.05765 -7.9242482e-05 -0.00012705095 -1.6684519e-05 -9.3991977e-05 -410.05765 0 346700 -410.05765 -410.05765 -2.3967249e-07 -3.6059553e-07 -6.4836935e-08 -2.93585e-07 -410.05765 0 346746 -410.05765 -410.05765 -2.4701877e-08 -4.7871638e-09 -3.3429399e-08 -3.5889069e-08 -410.05765 0 Loop time of 0.836474 on 1 procs for 675 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.056935162 -410.057651555 -410.057651555 Force two-norm initial, final = 0.416208 4.31604e-11 Force max component initial, final = 0.371878 3.07461e-11 Final line search alpha, max atom move = 1 3.07461e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69748 | 0.69748 | 0.69748 | 0.0 | 83.38 Neigh | 0.043347 | 0.043347 | 0.043347 | 0.0 | 5.18 Comm | 0.024518 | 0.024518 | 0.024518 | 0.0 | 2.93 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.09 Other | | 0.07019 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22836 ave 22836 max 22836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22836 Ave neighs/atom = 196.862 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 : 346746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346746 -410.03918 -410.03918 69.378185 -94.171342 54.052953 248.25294 -410.03918 0 346800 -410.03943 -410.03943 -17.31779 -20.201846 -18.431837 -13.319688 -410.03943 0 346900 -410.03944 -410.03944 -0.69079583 -2.2119553 -0.3182283 0.45779606 -410.03944 0 347000 -410.03944 -410.03944 -0.27942504 -0.099090989 -0.36349811 -0.37568601 -410.03944 0 347100 -410.03944 -410.03944 -0.84273044 0.3801664 -1.045791 -1.8625667 -410.03944 0 347200 -410.03944 -410.03944 0.10036087 0.18167141 0.19436871 -0.07495753 -410.03944 0 347300 -410.03944 -410.03944 0.082991527 0.15781923 0.12551681 -0.034361465 -410.03944 0 347400 -410.03944 -410.03944 0.16401045 0.041853185 0.11665007 0.33352808 -410.03944 0 347496 -410.03944 -410.03944 -0.011498786 -0.006494129 -0.014030698 -0.013971531 -410.03944 0 Loop time of 0.929695 on 1 procs for 750 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.039182568 -410.0394404 -410.0394404 Force two-norm initial, final = 0.239939 2.12368e-05 Force max component initial, final = 0.212716 1.20226e-05 Final line search alpha, max atom move = 1 1.20226e-05 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78829 | 0.78829 | 0.78829 | 0.0 | 84.79 Neigh | 0.03368 | 0.03368 | 0.03368 | 0.0 | 3.62 Comm | 0.027078 | 0.027078 | 0.027078 | 0.0 | 2.91 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 0.09 Other | | 0.07965 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22824 ave 22824 max 22824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22824 Ave neighs/atom = 196.759 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 : 347496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347496 -410.03272 -410.03272 31.594003 -14.246135 15.233131 93.795012 -410.03272 0 347500 -410.03274 -410.03274 40.811027 123.14205 -47.694604 46.985637 -410.03274 0 347600 -410.03276 -410.03276 -1.0940957 -1.3885385 -2.2000096 0.3062611 -410.03276 0 347700 -410.03276 -410.03276 -0.31599091 -0.52106459 -0.36193358 -0.064974562 -410.03276 0 347800 -410.03276 -410.03276 -0.34397792 -0.39497574 -0.28705446 -0.34990357 -410.03276 0 347900 -410.03276 -410.03276 -0.00037674679 -0.0015984399 0.0013775366 -0.00090933702 -410.03276 0 348000 -410.03276 -410.03276 -1.1562217e-05 -1.9055449e-05 -1.4416668e-05 -1.2145323e-06 -410.03276 0 348100 -410.03276 -410.03276 -4.1533906e-08 4.9252855e-07 -8.1813636e-07 2.0100609e-07 -410.03276 0 348200 -410.03276 -410.03276 -3.3587795e-09 -7.5937445e-09 5.7641742e-09 -8.246768e-09 -410.03276 0 348245 -410.03276 -410.03276 7.2376856e-09 6.0239371e-09 5.3358385e-09 1.0353281e-08 -410.03276 0 Loop time of 0.880165 on 1 procs for 749 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.032720769 -410.032757852 -410.032757852 Force two-norm initial, final = 0.0854037 1.14361e-11 Force max component initial, final = 0.0803734 8.8717e-12 Final line search alpha, max atom move = 1 8.8717e-12 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77168 | 0.77168 | 0.77168 | 0.0 | 87.67 Neigh | 0.0064621 | 0.0064621 | 0.0064621 | 0.0 | 0.73 Comm | 0.024208 | 0.024208 | 0.024208 | 0.0 | 2.75 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.09 Other | | 0.07679 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348245 -410.03796 -410.03796 10.491261 82.623975 -13.751386 -37.398805 -410.03796 0 348300 -410.03798 -410.03798 -2.0701934 -1.294803 -2.9459399 -1.9698373 -410.03798 0 348400 -410.03798 -410.03798 0.41331334 1.5973322 -0.63962551 0.28223337 -410.03798 0 348500 -410.03798 -410.03798 0.02091189 0.0040544326 0.075859529 -0.017178292 -410.03798 0 348600 -410.03798 -410.03798 -0.0016938538 -0.0016500898 -0.001745958 -0.0016855136 -410.03798 0 348700 -410.03798 -410.03798 3.8019744e-08 -1.3807308e-06 4.0784428e-07 1.0869458e-06 -410.03798 0 348800 -410.03798 -410.03798 2.5946022e-08 -1.5373858e-08 1.2362969e-07 -3.0417768e-08 -410.03798 0 348845 -410.03798 -410.03798 -4.6883796e-09 -8.1984014e-09 1.9635747e-09 -7.8303121e-09 -410.03798 0 Loop time of 0.718799 on 1 procs for 600 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.037958585 -410.037982146 -410.037982146 Force two-norm initial, final = 0.0810854 1.0248e-11 Force max component initial, final = 0.070803 7.02513e-12 Final line search alpha, max atom move = 1 7.02513e-12 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63259 | 0.63259 | 0.63259 | 0.0 | 88.01 Neigh | 0.0022399 | 0.0022399 | 0.0022399 | 0.0 | 0.31 Comm | 0.019535 | 0.019535 | 0.019535 | 0.0 | 2.72 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.10 Other | | 0.06356 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348845 -410.05464 -410.05464 -8.5192713 180.30421 -43.467244 -162.39478 -410.05464 0 348900 -410.05481 -410.05481 1.1640049 8.4321258 2.8193727 -7.7594839 -410.05481 0 349000 -410.05481 -410.05481 0.98794074 1.0193936 1.9363284 0.0081002366 -410.05481 0 349100 -410.05481 -410.05481 0.0032233073 -0.009807308 -0.001065254 0.020542484 -410.05481 0 349200 -410.05481 -410.05481 -0.00042303312 -0.0004457476 -0.00041332469 -0.00041002707 -410.05481 0 349267 -410.05481 -410.05481 -1.8221235e-07 -2.6021461e-07 7.4308184e-07 -1.0295043e-06 -410.05481 0 Loop time of 0.534489 on 1 procs for 422 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.054635097 -410.05480952 -410.05480952 Force two-norm initial, final = 0.217831 1.46573e-08 Force max component initial, final = 0.154509 3.14475e-09 Final line search alpha, max atom move = 1 3.14475e-09 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46054 | 0.46054 | 0.46054 | 0.0 | 86.16 Neigh | 0.011882 | 0.011882 | 0.011882 | 0.0 | 2.22 Comm | 0.015024 | 0.015024 | 0.015024 | 0.0 | 2.81 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.09 Other | | 0.04647 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 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 : 349267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349267 -410.08216 -410.08216 -11.158665 279.17734 -54.793934 -257.85939 -410.08216 0 349300 -410.08258 -410.08258 -21.885876 18.285918 -54.907158 -29.036387 -410.08258 0 349400 -410.0826 -410.0826 0.23621388 0.13846273 -0.36613331 0.93631222 -410.0826 0 349500 -410.0826 -410.0826 0.02351543 -0.1826682 0.21502968 0.038184814 -410.0826 0 349600 -410.0826 -410.0826 -0.032526746 -0.033655387 -0.038752943 -0.025171907 -410.0826 0 349671 -410.0826 -410.0826 0.00022090538 0.00038457393 0.00043407701 -0.00015593479 -410.0826 0 Loop time of 0.524686 on 1 procs for 404 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.082156978 -410.082599667 -410.082599667 Force two-norm initial, final = 0.339656 6.71332e-07 Force max component initial, final = 0.239233 3.71986e-07 Final line search alpha, max atom move = 1 3.71986e-07 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44561 | 0.44561 | 0.44561 | 0.0 | 84.93 Neigh | 0.017914 | 0.017914 | 0.017914 | 0.0 | 3.41 Comm | 0.015021 | 0.015021 | 0.015021 | 0.0 | 2.86 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.09 Other | | 0.04559 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22816 ave 22816 max 22816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22816 Ave neighs/atom = 196.69 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349671 -410.11941 -410.11941 -22.739311 358.81168 -72.310315 -354.7193 -410.11941 0 349700 -410.12018 -410.12018 -2.5795431 -7.2207903 3.9027046 -4.4205435 -410.12018 0 349800 -410.12021 -410.12021 0.42653399 1.4162412 -0.46736316 0.33072397 -410.12021 0 349900 -410.12022 -410.12022 1.0258592 0.97836495 2.2140893 -0.11487681 -410.12022 0 350000 -410.12022 -410.12022 1.0854953 0.97603393 0.27940088 2.0010512 -410.12022 0 350100 -410.12022 -410.12022 0.0063694565 0.024537191 -0.045896052 0.040467231 -410.12022 0 350200 -410.12022 -410.12022 0.018699133 0.011691626 0.034588628 0.0098171449 -410.12022 0 350300 -410.12022 -410.12022 0.0060299602 0.014782996 -0.00043616967 0.0037430542 -410.12022 0 350400 -410.12022 -410.12022 6.8950786e-05 8.3886486e-05 8.2129363e-05 4.0836511e-05 -410.12022 0 350500 -410.12022 -410.12022 1.5869211e-08 6.3147651e-08 -2.77648e-10 -1.5262371e-08 -410.12022 0 350510 -410.12022 -410.12022 1.9292872e-08 1.351579e-08 7.2298775e-09 3.7132949e-08 -410.12022 0 Loop time of 1.04801 on 1 procs for 839 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.119405346 -410.12021593 -410.12021593 Force two-norm initial, final = 0.451021 3.86165e-11 Force max component initial, final = 0.307465 3.18237e-11 Final line search alpha, max atom move = 1 3.18237e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9055 | 0.9055 | 0.9055 | 0.0 | 86.40 Neigh | 0.020544 | 0.020544 | 0.020544 | 0.0 | 1.96 Comm | 0.029297 | 0.029297 | 0.029297 | 0.0 | 2.80 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.02 Modify | 0.0010412 | 0.0010412 | 0.0010412 | 0.0 | 0.10 Other | | 0.09141 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22828 ave 22828 max 22828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22828 Ave neighs/atom = 196.793 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350510 -410.16413 -410.16413 -104.07304 334.67132 -170.16588 -476.72455 -410.16413 0 350600 -410.16545 -410.16545 5.4318713 6.3485397 -4.5010314 14.448106 -410.16545 0 350700 -410.16547 -410.16547 -0.024996642 0.45559677 -4.410812 3.8802253 -410.16547 0 350800 -410.16547 -410.16547 0.66717469 0.56547742 0.69462762 0.74141904 -410.16547 0 350900 -410.16547 -410.16547 -0.032973721 0.089184151 -0.082806062 -0.10529925 -410.16547 0 351000 -410.16547 -410.16547 0.0057265442 0.0037356436 0.0059271497 0.0075168393 -410.16547 0 351100 -410.16547 -410.16547 -8.0600901e-06 -4.9962721e-06 5.0928534e-06 -2.4276852e-05 -410.16547 0 351138 -410.16547 -410.16547 2.9066108e-05 2.1409027e-05 3.2766638e-05 3.3022658e-05 -410.16547 0 Loop time of 0.778345 on 1 procs for 628 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.16412752 -410.165466053 -410.165466053 Force two-norm initial, final = 0.539024 5.26483e-08 Force max component initial, final = 0.408489 2.82992e-08 Final line search alpha, max atom move = 1 2.82992e-08 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66258 | 0.66258 | 0.66258 | 0.0 | 85.13 Neigh | 0.026392 | 0.026392 | 0.026392 | 0.0 | 3.39 Comm | 0.022302 | 0.022302 | 0.022302 | 0.0 | 2.87 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.09 Other | | 0.06626 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22828 ave 22828 max 22828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22828 Ave neighs/atom = 196.793 Neighbor list builds = 50 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 : 351138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351138 -410.21317 -410.21317 -164.84752 300.24899 -231.65718 -563.13438 -410.21317 0 351200 -410.21492 -410.21492 -7.9783677 14.4686 -16.054522 -22.349181 -410.21492 0 351300 -410.21496 -410.21496 0.44711464 1.7255244 -1.284639 0.90045848 -410.21496 0 351400 -410.21496 -410.21496 -0.37898446 0.14038167 -0.56370427 -0.71363078 -410.21496 0 351500 -410.21496 -410.21496 -0.16504409 -0.12785377 -0.28884539 -0.078433095 -410.21496 0 351600 -410.21496 -410.21496 0.016626353 0.023192113 0.0014015438 0.025285403 -410.21496 0 351700 -410.21496 -410.21496 0.0018917897 -0.0041989241 0.0018360068 0.0080382864 -410.21496 0 351719 -410.21496 -410.21496 -0.00073202609 -0.00076180135 -0.0003813219 -0.001052955 -410.21496 0 Loop time of 0.734697 on 1 procs for 581 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.213173311 -410.214956802 -410.214956802 Force two-norm initial, final = 0.603705 1.19264e-06 Force max component initial, final = 0.48248 9.02231e-07 Final line search alpha, max atom move = 1 9.02231e-07 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61819 | 0.61819 | 0.61819 | 0.0 | 84.14 Neigh | 0.033629 | 0.033629 | 0.033629 | 0.0 | 4.58 Comm | 0.021157 | 0.021157 | 0.021157 | 0.0 | 2.88 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.08 Other | | 0.06099 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22840 ave 22840 max 22840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22840 Ave neighs/atom = 196.897 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 : 351719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351719 -410.26326 -410.26326 -181.21913 292.23232 -229.91368 -605.97602 -410.26326 0 351800 -410.26522 -410.26522 -3.0806297 -7.2168419 0.96024057 -2.9852879 -410.26522 0 351900 -410.26524 -410.26524 -0.4552289 1.1000477 -1.6230573 -0.84267711 -410.26524 0 352000 -410.26524 -410.26524 -0.51869937 0.05484597 -0.86790157 -0.7430425 -410.26524 0 352100 -410.26524 -410.26524 0.071046433 0.070778432 0.06815691 0.074203958 -410.26524 0 352200 -410.26524 -410.26524 0.045087863 0.021979686 0.063533337 0.049750567 -410.26524 0 352257 -410.26524 -410.26524 -0.0016940196 -0.0020593841 -0.0014825517 -0.0015401229 -410.26524 0 Loop time of 0.673197 on 1 procs for 538 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.263258216 -410.26523592 -410.26523592 Force two-norm initial, final = 0.631494 2.56233e-06 Force max component initial, final = 0.519104 1.76337e-06 Final line search alpha, max atom move = 1 1.76337e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56703 | 0.56703 | 0.56703 | 0.0 | 84.23 Neigh | 0.028465 | 0.028465 | 0.028465 | 0.0 | 4.23 Comm | 0.01956 | 0.01956 | 0.01956 | 0.0 | 2.91 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.09 Other | | 0.05745 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22641 ave 22641 max 22641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22641 Ave neighs/atom = 195.181 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 : 352257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352257 -410.31048 -410.31048 -176.69326 281.61929 -223.14733 -588.55173 -410.31048 0 352300 -410.31216 -410.31216 -72.009748 -53.497027 -36.577258 -125.95496 -410.31216 0 352400 -410.31227 -410.31227 -7.3664504 -0.84554028 0.73094706 -21.984758 -410.31227 0 352500 -410.31228 -410.31228 -5.8397799 -2.7916815 -0.87799511 -13.849663 -410.31228 0 352600 -410.31229 -410.31229 -2.791926 -1.7323654 -1.3707265 -5.272686 -410.31229 0 352700 -410.31229 -410.31229 0.68722308 0.49441163 0.45318852 1.1140691 -410.31229 0 352800 -410.31229 -410.31229 0.51345415 0.22744979 0.079604445 1.2333082 -410.31229 0 352900 -410.31229 -410.31229 0.4904085 0.20791067 0.056353658 1.2069612 -410.31229 0 353000 -410.31229 -410.31229 0.11814011 0.15612199 -0.20794186 0.4062402 -410.31229 0 353100 -410.31229 -410.31229 -0.0087821706 -0.0043355175 -0.018306811 -0.0037041832 -410.31229 0 353200 -410.31229 -410.31229 0.00075312486 -0.0066688643 0.024382821 -0.015454582 -410.31229 0 Loop time of 1.39377 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 = -410.310484776 -410.312289209 -410.312289209 Force two-norm initial, final = 0.611184 2.66163e-05 Force max component initial, final = 0.504092 2.08839e-05 Final line search alpha, max atom move = 1 2.08839e-05 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0275 | 1.0275 | 1.0275 | 0.0 | 73.72 Neigh | 0.21144 | 0.21144 | 0.21144 | 0.0 | 15.17 Comm | 0.047514 | 0.047514 | 0.047514 | 0.0 | 3.41 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.0010619 | 0.0010619 | 0.0010619 | 0.0 | 0.08 Other | | 0.1061 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22649 ave 22649 max 22649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22649 Ave neighs/atom = 195.25 Neighbor list builds = 390 Dangerous builds = 327 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353200 -410.34963 -410.34963 -140.69054 240.29099 -208.88844 -453.47417 -410.34963 0 353300 -410.35077 -410.35077 15.135485 16.787709 26.016934 2.601813 -410.35077 0 353400 -410.35079 -410.35079 7.6455807 9.6152667 16.969297 -3.6478216 -410.35079 0 353500 -410.35079 -410.35079 2.1297203 2.8559127 4.9635575 -1.4303093 -410.35079 0 353600 -410.35079 -410.35079 0.62973602 0.69259884 1.037799 0.15881025 -410.35079 0 353700 -410.35079 -410.35079 1.1312432 1.4622957 2.4944907 -0.56305686 -410.35079 0 353800 -410.35079 -410.35079 0.38833807 0.51270106 0.887284 -0.23497086 -410.35079 0 353900 -410.35079 -410.35079 0.78128033 1.0359309 1.7988969 -0.49098686 -410.35079 0 353995 -410.35079 -410.35079 -0.0483772 -0.030484706 -0.014129701 -0.10051719 -410.35079 0 Loop time of 1.20426 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 = -410.349627038 -410.350794928 -410.350794928 Force two-norm initial, final = 0.491676 0.00010644 Force max component initial, final = 0.38834 8.60889e-05 Final line search alpha, max atom move = 1 8.60889e-05 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85985 | 0.85985 | 0.85985 | 0.0 | 71.40 Neigh | 0.21396 | 0.21396 | 0.21396 | 0.0 | 17.77 Comm | 0.041909 | 0.041909 | 0.041909 | 0.0 | 3.48 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.07 Other | | 0.08752 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22652 ave 22652 max 22652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22652 Ave neighs/atom = 195.276 Neighbor list builds = 380 Dangerous builds = 341 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353995 -410.3749 -410.3749 -75.962885 220.57301 -183.9773 -264.48437 -410.3749 0 354000 -410.37522 -410.37522 -57.442205 8.5466468 -264.0972 83.223942 -410.37522 0 354100 -410.37535 -410.37535 -14.121364 -15.626521 -22.325119 -4.4124522 -410.37535 0 354200 -410.37536 -410.37536 -1.6572614 -2.121353 -3.0978921 0.24746074 -410.37536 0 354300 -410.37536 -410.37536 -2.2911861 -3.389111 -5.3686977 1.8842505 -410.37536 0 354400 -410.37536 -410.37536 0.48798444 0.56043607 0.75555041 0.14796685 -410.37536 0 354500 -410.37536 -410.37536 0.60477934 0.84339467 1.2848148 -0.31387142 -410.37536 0 354600 -410.37536 -410.37536 0.86748469 1.1629137 1.7310028 -0.29146246 -410.37536 0 354700 -410.37536 -410.37536 0.13423744 0.16105532 0.22325875 0.01839824 -410.37536 0 354800 -410.37536 -410.37536 0.70919813 0.92948484 1.3639926 -0.16588309 -410.37536 0 354900 -410.37536 -410.37536 0.2925366 0.35824731 0.50453974 0.014822747 -410.37536 0 355000 -410.37536 -410.37536 -0.046020687 -0.042138776 -0.04551475 -0.050408534 -410.37536 0 355100 -410.37536 -410.37536 0.00035502173 -0.0004625767 0.00095999248 0.00056764941 -410.37536 0 355200 -410.37536 -410.37536 2.819004e-05 -4.6475842e-07 5.2093171e-05 3.2941706e-05 -410.37536 0 355238 -410.37536 -410.37536 1.561882e-06 2.3638733e-06 3.4700775e-06 -1.1483048e-06 -410.37536 0 Loop time of 1.56586 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 = -410.374903582 -410.375361727 -410.375361727 Force two-norm initial, final = 0.344047 3.85151e-09 Force max component initial, final = 0.226473 2.97159e-09 Final line search alpha, max atom move = 1 2.97159e-09 Iterations, force evaluations = 1243 2486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2974 | 1.2974 | 1.2974 | 0.0 | 82.86 Neigh | 0.090995 | 0.090995 | 0.090995 | 0.0 | 5.81 Comm | 0.046509 | 0.046509 | 0.046509 | 0.0 | 2.97 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.02 Modify | 0.0013399 | 0.0013399 | 0.0013399 | 0.0 | 0.09 Other | | 0.1293 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22668 ave 22668 max 22668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22668 Ave neighs/atom = 195.414 Neighbor list builds = 172 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 : 355238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355238 -410.38002 -410.38002 -18.830957 162.05011 -151.21636 -67.326621 -410.38002 0 355300 -410.38006 -410.38006 0.30236815 -0.17054562 3.13945 -2.0618 -410.38006 0 355400 -410.38006 -410.38006 0.26916042 -0.36919798 -0.011987091 1.1886663 -410.38006 0 355500 -410.38006 -410.38006 0.25255167 0.25829145 0.19145632 0.30790725 -410.38006 0 355600 -410.38006 -410.38006 -0.038274063 -0.11991365 -0.055067467 0.060158927 -410.38006 0 355700 -410.38006 -410.38006 0.010991554 0.024275111 0.017583732 -0.0088841795 -410.38006 0 355711 -410.38006 -410.38006 -0.014990509 -0.02657724 -0.0093196772 -0.0090746087 -410.38006 0 Loop time of 0.582461 on 1 procs for 473 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.380015855 -410.380064299 -410.380064299 Force two-norm initial, final = 0.199693 2.53668e-05 Force max component initial, final = 0.138754 2.27532e-05 Final line search alpha, max atom move = 1 2.27532e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50505 | 0.50505 | 0.50505 | 0.0 | 86.71 Neigh | 0.010051 | 0.010051 | 0.010051 | 0.0 | 1.73 Comm | 0.016353 | 0.016353 | 0.016353 | 0.0 | 2.81 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.09 Other | | 0.05038 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22820 ave 22820 max 22820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22820 Ave neighs/atom = 196.724 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 : 355711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355711 -410.36164 -410.36164 23.730191 55.856869 -117.51936 132.85306 -410.36164 0 355800 -410.36183 -410.36183 2.7815596 3.0237255 2.0854851 3.2354684 -410.36183 0 355900 -410.36183 -410.36183 -0.056433602 -0.059842264 -0.19003782 0.080579279 -410.36183 0 356000 -410.36183 -410.36183 -0.2690426 -0.3974739 -0.3145863 -0.095067618 -410.36183 0 356100 -410.36183 -410.36183 -0.040346552 -0.022156529 -0.074294442 -0.024588686 -410.36183 0 356165 -410.36183 -410.36183 0.0051219717 0.0017829479 0.0078032706 0.0057796967 -410.36183 0 Loop time of 0.562789 on 1 procs for 454 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.361636602 -410.361830211 -410.361830211 Force two-norm initial, final = 0.169961 1.03336e-05 Force max component initial, final = 0.113753 6.68209e-06 Final line search alpha, max atom move = 1 6.68209e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49201 | 0.49201 | 0.49201 | 0.0 | 87.42 Neigh | 0.0053091 | 0.0053091 | 0.0053091 | 0.0 | 0.94 Comm | 0.015543 | 0.015543 | 0.015543 | 0.0 | 2.76 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.09 Other | | 0.04936 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356165 -410.3211 -410.3211 73.747216 -64.591353 -92.81414 378.64714 -410.3211 0 356200 -410.32206 -410.32206 -0.50058605 -5.5535964 -11.811896 15.863734 -410.32206 0 356300 -410.32208 -410.32208 -14.757611 -11.404814 -11.182633 -21.685386 -410.32208 0 356400 -410.32208 -410.32208 1.1709064 0.62977123 2.3189846 0.56396338 -410.32208 0 356500 -410.32208 -410.32208 0.63795838 0.52574868 0.89083874 0.49728772 -410.32208 0 356600 -410.32208 -410.32208 0.3089585 0.48291689 0.10201044 0.34194818 -410.32208 0 356700 -410.32208 -410.32208 0.54187441 1.0398444 0.39382182 0.19195703 -410.32208 0 356800 -410.32208 -410.32208 -0.044037783 -0.043630461 -0.14593708 0.057454189 -410.32208 0 356900 -410.32208 -410.32208 0.032936709 0.047680453 0.045064981 0.006064693 -410.32208 0 357000 -410.32208 -410.32208 0.01825204 0.016423382 0.001438017 0.036894721 -410.32208 0 357100 -410.32208 -410.32208 0.0016641866 0.0021030992 -0.00056436321 0.0034538239 -410.32208 0 357200 -410.32208 -410.32208 0.00033923712 0.00011285836 0.00049981226 0.00040504074 -410.32208 0 357207 -410.32208 -410.32208 -0.0012094734 -0.0014119982 0.00073861617 -0.0029550381 -410.32208 0 Loop time of 1.33853 on 1 procs for 1042 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.321102867 -410.32208392 -410.32208392 Force two-norm initial, final = 0.362355 2.98167e-06 Force max component initial, final = 0.324216 2.52996e-06 Final line search alpha, max atom move = 1 2.52996e-06 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1168 | 1.1168 | 1.1168 | 0.0 | 83.44 Neigh | 0.070053 | 0.070053 | 0.070053 | 0.0 | 5.23 Comm | 0.039243 | 0.039243 | 0.039243 | 0.0 | 2.93 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.02 Modify | 0.0011749 | 0.0011749 | 0.0011749 | 0.0 | 0.09 Other | | 0.1109 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 Neighbor list builds = 120 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357207 -410.2634 -410.2634 129.99493 -160.7258 -66.826345 617.53693 -410.2634 0 357300 -410.26558 -410.26558 -1.1054829 -3.3904293 -1.0528622 1.1268428 -410.26558 0 357400 -410.26559 -410.26559 0.41203861 0.11274986 1.3058174 -0.18245148 -410.26559 0 357500 -410.26559 -410.26559 0.15981878 0.089631845 -0.26387282 0.65369731 -410.26559 0 357600 -410.26559 -410.26559 0.25696885 0.25233872 0.18343797 0.33512986 -410.26559 0 357700 -410.26559 -410.26559 0.031214627 0.046500749 0.016405358 0.030737773 -410.26559 0 357800 -410.26559 -410.26559 0.0025992496 -0.0013262738 0.0013051249 0.0078188976 -410.26559 0 357900 -410.26559 -410.26559 -0.00074642078 -0.0009210004 -0.00070547249 -0.00061278946 -410.26559 0 357979 -410.26559 -410.26559 2.4776804e-06 -1.5445807e-05 -2.2394817e-05 4.5273665e-05 -410.26559 0 Loop time of 0.937332 on 1 procs for 772 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.2633983 -410.265585873 -410.265585873 Force two-norm initial, final = 0.58206 4.5544e-08 Force max component initial, final = 0.528799 3.87618e-08 Final line search alpha, max atom move = 1 3.87618e-08 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80803 | 0.80803 | 0.80803 | 0.0 | 86.20 Neigh | 0.021946 | 0.021946 | 0.021946 | 0.0 | 2.34 Comm | 0.026305 | 0.026305 | 0.026305 | 0.0 | 2.81 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.09 Other | | 0.0801 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22784 ave 22784 max 22784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22784 Ave neighs/atom = 196.414 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 : 357979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357979 -410.19384 -410.19384 188.59214 -200.4294 -37.17363 803.37946 -410.19384 0 358000 -410.197 -410.197 131.5809 36.970491 178.5817 179.19052 -410.197 0 358100 -410.1973 -410.1973 4.0979382 -2.4274249 7.8438989 6.8773405 -410.1973 0 358200 -410.1973 -410.1973 -0.48549711 -1.1256732 -0.033577837 -0.2972403 -410.1973 0 358300 -410.1973 -410.1973 -0.22027464 0.0049782265 -0.50860627 -0.15719587 -410.1973 0 358400 -410.1973 -410.1973 0.0026268046 -0.057945886 0.1022367 -0.036410403 -410.1973 0 358500 -410.1973 -410.1973 0.017742886 0.0071088155 0.020380055 0.025739786 -410.1973 0 358600 -410.1973 -410.1973 0.010800992 0.0096801519 0.014541968 0.0081808551 -410.1973 0 358606 -410.1973 -410.1973 -0.00058496279 0.00073077884 -0.0074897322 0.005004065 -410.1973 0 Loop time of 0.832981 on 1 procs for 627 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.193840223 -410.197299813 -410.197299813 Force two-norm initial, final = 0.749224 9.2861e-06 Force max component initial, final = 0.688021 6.41528e-06 Final line search alpha, max atom move = 1 6.41528e-06 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69594 | 0.69594 | 0.69594 | 0.0 | 83.55 Neigh | 0.040433 | 0.040433 | 0.040433 | 0.0 | 4.85 Comm | 0.024349 | 0.024349 | 0.024349 | 0.0 | 2.92 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.09 Other | | 0.07137 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22772 ave 22772 max 22772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22772 Ave neighs/atom = 196.31 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 : 358606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358606 -410.11925 -410.11925 219.43824 -242.0945 -17.245611 917.65484 -410.11925 0 358700 -410.12338 -410.12338 -51.141796 -49.047745 -61.587159 -42.790482 -410.12338 0 358800 -410.12346 -410.12346 -8.9669085 -12.071289 -20.125269 5.2958321 -410.12346 0 358900 -410.12346 -410.12346 1.2732372 1.150436 0.74824497 1.9210305 -410.12346 0 359000 -410.12346 -410.12346 -0.14026699 -0.25104892 -0.37693491 0.20718285 -410.12346 0 359100 -410.12346 -410.12346 -0.021501952 0.039249786 -0.12969786 0.025942222 -410.12346 0 359200 -410.12346 -410.12346 -0.004502444 0.0011674693 -0.0059621397 -0.0087126615 -410.12346 0 359203 -410.12346 -410.12346 0.0025354587 0.0046246715 0.0025170937 0.00046461085 -410.12346 0 Loop time of 0.888839 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 = -410.119248959 -410.123459935 -410.123459935 Force two-norm initial, final = 0.855129 8.66343e-06 Force max component initial, final = 0.786039 3.96318e-06 Final line search alpha, max atom move = 1 3.96318e-06 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64398 | 0.64398 | 0.64398 | 0.0 | 72.45 Neigh | 0.14786 | 0.14786 | 0.14786 | 0.0 | 16.64 Comm | 0.030434 | 0.030434 | 0.030434 | 0.0 | 3.42 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.01 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.07 Other | | 0.06581 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22772 ave 22772 max 22772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22772 Ave neighs/atom = 196.31 Neighbor list builds = 260 Dangerous builds = 193 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359203 -410.04381 -410.04381 203.35539 -327.67997 -22.739153 960.48531 -410.04381 0 359300 -410.04809 -410.04809 28.482145 30.646449 34.408283 20.391704 -410.04809 0 359400 -410.04814 -410.04814 4.2376008 6.368344 8.264776 -1.9203177 -410.04814 0 359500 -410.04814 -410.04814 1.1446436 1.3305597 1.12784 0.97553104 -410.04814 0 359600 -410.04814 -410.04814 -1.0900318 -1.9367832 -0.39424906 -0.93906301 -410.04814 0 359700 -410.04814 -410.04814 0.01995691 0.025135932 -0.020958482 0.05569328 -410.04814 0 359800 -410.04814 -410.04814 0.0017055449 -0.03619217 0.017990998 0.023317806 -410.04814 0 359900 -410.04814 -410.04814 -5.0320634e-06 -0.00093930295 0.0003009836 0.00062322316 -410.04814 0 360000 -410.04814 -410.04814 -3.3546085e-06 -4.6873716e-06 -2.0233408e-06 -3.353113e-06 -410.04814 0 360029 -410.04814 -410.04814 -3.3188285e-08 -3.1898766e-08 -3.7581298e-08 -3.0084791e-08 -410.04814 0 Loop time of 1.1961 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 = -410.043810056 -410.048143275 -410.048143275 Force two-norm initial, final = 0.909894 6.84409e-11 Force max component initial, final = 0.8229 3.22024e-11 Final line search alpha, max atom move = 1 3.22024e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92697 | 0.92697 | 0.92697 | 0.0 | 77.50 Neigh | 0.13568 | 0.13568 | 0.13568 | 0.0 | 11.34 Comm | 0.038101 | 0.038101 | 0.038101 | 0.0 | 3.19 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.08 Other | | 0.09423 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22992 ave 22992 max 22992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22992 Ave neighs/atom = 198.207 Neighbor list builds = 238 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360029 -409.97137 -409.97137 181.94433 -340.83628 -28.732599 915.40186 -409.97137 0 360100 -409.97526 -409.97526 8.4564727 11.426581 3.6848753 10.257961 -409.97526 0 360200 -409.97526 -409.97526 0.18836095 0.3071513 0.11749372 0.14043784 -409.97526 0 360300 -409.97526 -409.97526 -0.082311478 -0.064324586 -0.14907695 -0.033532902 -409.97526 0 360400 -409.97526 -409.97526 0.040680783 -0.057434201 0.12070324 0.058773308 -409.97526 0 360500 -409.97526 -409.97526 0.056850278 0.10592062 0.043416559 0.021213659 -409.97526 0 360600 -409.97526 -409.97526 0.0074301245 0.0018129288 0.014605906 0.0058715386 -409.97526 0 360700 -409.97526 -409.97526 0.00055410644 0.0019039473 0.00028984391 -0.00053147187 -409.97526 0 360800 -409.97526 -409.97526 -4.9447235e-09 -1.8977893e-08 4.2528117e-09 -1.0908888e-10 -409.97526 0 360900 -409.97526 -409.97526 1.1752272e-07 1.8772898e-07 2.3821869e-07 -7.3379506e-08 -409.97526 0 360985 -409.97526 -409.97526 -1.0624547e-08 -1.2209441e-08 -1.7583819e-08 -2.0803808e-09 -409.97526 0 Loop time of 1.18693 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 = -409.97137062 -409.975264779 -409.975264779 Force two-norm initial, final = 0.875385 1.85695e-11 Force max component initial, final = 0.784434 1.507e-11 Final line search alpha, max atom move = 1 1.507e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0283 | 1.0283 | 1.0283 | 0.0 | 86.64 Neigh | 0.022897 | 0.022897 | 0.022897 | 0.0 | 1.93 Comm | 0.032706 | 0.032706 | 0.032706 | 0.0 | 2.76 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.0010407 | 0.0010407 | 0.0010407 | 0.0 | 0.09 Other | | 0.1018 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22996 ave 22996 max 22996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22996 Ave neighs/atom = 198.241 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 : 360985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360985 -409.90512 -409.90512 123.82377 -375.26028 -59.989701 806.72127 -409.90512 0 361000 -409.90784 -409.90784 -164.36414 -138.02001 -198.93444 -156.13799 -409.90784 0 361100 -409.90815 -409.90815 -1.8049471 1.9100395 -3.7595074 -3.5653735 -409.90815 0 361200 -409.90815 -409.90815 -0.55053153 -0.13157517 -0.95221019 -0.56780922 -409.90815 0 361300 -409.90815 -409.90815 0.090887816 0.22752275 0.03720341 0.0079372935 -409.90815 0 361400 -409.90815 -409.90815 0.0010492504 -0.0023460212 0.0050379037 0.00045586853 -409.90815 0 361500 -409.90815 -409.90815 1.2825118e-05 1.5719083e-05 -1.0090229e-05 3.28465e-05 -409.90815 0 361600 -409.90815 -409.90815 3.7646911e-07 1.1837543e-06 2.4559036e-07 -2.9993727e-07 -409.90815 0 361657 -409.90815 -409.90815 -1.4762546e-08 3.5894811e-08 1.8005472e-08 -9.8187921e-08 -409.90815 0 Loop time of 0.848583 on 1 procs for 672 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.905115051 -409.908154153 -409.908154153 Force two-norm initial, final = 0.797563 9.86413e-11 Force max component initial, final = 0.691433 8.41382e-11 Final line search alpha, max atom move = 1 8.41382e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71793 | 0.71793 | 0.71793 | 0.0 | 84.60 Neigh | 0.033015 | 0.033015 | 0.033015 | 0.0 | 3.89 Comm | 0.024337 | 0.024337 | 0.024337 | 0.0 | 2.87 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.09 Other | | 0.07238 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22996 ave 22996 max 22996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22996 Ave neighs/atom = 198.241 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 : 361657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361657 -409.84687 -409.84687 98.571995 -332.72349 -60.923265 689.36274 -409.84687 0 361700 -409.84906 -409.84906 -2.043208 -7.7597036 -3.1509956 4.7810752 -409.84906 0 361800 -409.84913 -409.84913 -0.66787592 -0.9212189 -0.91529619 -0.16711267 -409.84913 0 361900 -409.84913 -409.84913 -0.34862691 -0.22219303 -0.35031922 -0.47336848 -409.84913 0 362000 -409.84913 -409.84913 -0.035491525 -0.10111203 0.022363557 -0.027726103 -409.84913 0 362100 -409.84913 -409.84913 -0.0015121107 2.1816048e-05 -0.0053673655 0.00080921724 -409.84913 0 362200 -409.84913 -409.84913 -0.00036681725 -0.00041009534 -0.00034398135 -0.00034637507 -409.84913 0 362300 -409.84913 -409.84913 -1.6240533e-05 -0.00010283115 5.6348268e-05 -2.2387147e-06 -409.84913 0 362400 -409.84913 -409.84913 -1.8936231e-07 6.8130323e-06 -5.5272391e-06 -1.8538801e-06 -409.84913 0 362500 -409.84913 -409.84913 -5.5811697e-09 -2.3789609e-08 -1.0813825e-08 1.7859925e-08 -409.84913 0 362600 -409.84913 -409.84913 -2.249683e-08 -1.9246188e-09 -5.1026443e-08 -1.4539427e-08 -409.84913 0 362634 -409.84913 -409.84913 -3.9516903e-09 -8.7138692e-09 -2.009374e-10 -2.9402644e-09 -409.84913 0 Loop time of 1.20171 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 = -409.846866415 -409.849128797 -409.849128797 Force two-norm initial, final = 0.687163 8.38835e-12 Force max component initial, final = 0.590926 7.47201e-12 Final line search alpha, max atom move = 1 7.47201e-12 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0331 | 1.0331 | 1.0331 | 0.0 | 85.97 Neigh | 0.029229 | 0.029229 | 0.029229 | 0.0 | 2.43 Comm | 0.033992 | 0.033992 | 0.033992 | 0.0 | 2.83 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.02 Modify | 0.0011053 | 0.0011053 | 0.0011053 | 0.0 | 0.09 Other | | 0.104 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22988 ave 22988 max 22988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22988 Ave neighs/atom = 198.172 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 : 362634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362634 -409.79861 -409.79861 65.717482 -281.79162 -65.700696 544.64476 -409.79861 0 362700 -409.80008 -409.80008 2.1915931 -1.6633672 5.6761553 2.5619913 -409.80008 0 362800 -409.8001 -409.8001 0.065651508 0.39838514 0.019464552 -0.22089517 -409.8001 0 362900 -409.8001 -409.8001 -0.26360358 -0.06261151 -0.095502422 -0.63269681 -409.8001 0 363000 -409.8001 -409.8001 0.022156707 0.009492665 0.03191567 0.025061786 -409.8001 0 363100 -409.8001 -409.8001 -1.2842095e-05 1.1677197e-05 -0.00016759773 0.00011739425 -409.8001 0 363200 -409.8001 -409.8001 2.5174986e-07 2.9117091e-06 -2.0749882e-07 -1.9489607e-06 -409.8001 0 363300 -409.8001 -409.8001 -6.6312959e-08 -1.8162864e-07 -1.558651e-07 1.3855486e-07 -409.8001 0 363400 -409.8001 -409.8001 -2.9218879e-09 -3.4397195e-09 -3.8641649e-09 -1.4617791e-09 -409.8001 0 363408 -409.8001 -409.8001 1.5967779e-09 1.9001148e-09 -3.8254315e-10 3.2727619e-09 -409.8001 0 Loop time of 0.95875 on 1 procs for 774 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.798612572 -409.800098573 -409.800098573 Force two-norm initial, final = 0.552595 3.91945e-12 Force max component initial, final = 0.466928 2.80536e-12 Final line search alpha, max atom move = 1 2.80536e-12 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82073 | 0.82073 | 0.82073 | 0.0 | 85.60 Neigh | 0.027683 | 0.027683 | 0.027683 | 0.0 | 2.89 Comm | 0.027159 | 0.027159 | 0.027159 | 0.0 | 2.83 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.09 Other | | 0.08213 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22980 ave 22980 max 22980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22980 Ave neighs/atom = 198.103 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363408 -409.76164 -409.76164 35.770383 -218.65287 -67.868055 393.83207 -409.76164 0 363500 -409.76246 -409.76246 -0.31729777 -1.4112366 0.46694666 -0.0076033739 -409.76246 0 363600 -409.76246 -409.76246 -0.74100373 -0.77935866 -0.30809399 -1.1355585 -409.76246 0 363700 -409.76246 -409.76246 -0.59598497 -0.22579795 -0.77779478 -0.78436218 -409.76246 0 363800 -409.76246 -409.76246 -0.0065819615 -0.010439304 -0.010083257 0.00077667672 -409.76246 0 363900 -409.76246 -409.76246 1.3256654e-05 0.00010514266 -4.903868e-05 -1.633402e-05 -409.76246 0 364000 -409.76246 -409.76246 1.3934051e-07 6.61012e-08 2.4344304e-07 1.084773e-07 -409.76246 0 364100 -409.76246 -409.76246 1.2168924e-09 3.0158485e-09 3.2187444e-10 3.1295439e-10 -409.76246 0 364113 -409.76246 -409.76246 -1.3697716e-08 -1.2333894e-08 -1.1912219e-08 -1.6847035e-08 -409.76246 0 Loop time of 0.877511 on 1 procs for 705 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.761639514 -409.76245955 -409.76245955 Force two-norm initial, final = 0.408876 2.06707e-11 Force max component initial, final = 0.337667 1.44428e-11 Final line search alpha, max atom move = 1 1.44428e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75523 | 0.75523 | 0.75523 | 0.0 | 86.07 Neigh | 0.020385 | 0.020385 | 0.020385 | 0.0 | 2.32 Comm | 0.024798 | 0.024798 | 0.024798 | 0.0 | 2.83 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.09 Other | | 0.07617 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22976 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 198.069 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 : 364113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364113 -409.7366 -409.7366 23.680027 -135.21266 -57.344819 263.59756 -409.7366 0 364200 -409.73697 -409.73697 -0.14434575 -2.8104279 -1.7842883 4.161679 -409.73697 0 364300 -409.73698 -409.73698 -0.09209097 -0.11092673 -0.13747908 -0.027867095 -409.73698 0 364396 -409.73698 -409.73698 0.0053026164 -0.013727367 0.0060863978 0.023548818 -409.73698 0 Loop time of 0.344432 on 1 procs for 283 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.736604109 -409.736975459 -409.736975459 Force two-norm initial, final = 0.271249 2.64099e-05 Force max component initial, final = 0.226019 2.01902e-05 Final line search alpha, max atom move = 1 2.01902e-05 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29195 | 0.29195 | 0.29195 | 0.0 | 84.76 Neigh | 0.013282 | 0.013282 | 0.013282 | 0.0 | 3.86 Comm | 0.009907 | 0.009907 | 0.009907 | 0.0 | 2.88 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.01 Modify | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.09 Other | | 0.02894 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22976 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 198.069 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364396 -409.72395 -409.72395 9.2972652 -50.880603 -48.337889 127.11029 -409.72395 0 364400 -409.72402 -409.72402 26.326533 111.82245 43.484517 -76.327368 -409.72402 0 364500 -409.72404 -409.72404 0.27070881 -0.051129359 0.36357266 0.49968312 -409.72404 0 364600 -409.72404 -409.72404 -0.13454483 -0.25632962 -0.090269043 -0.057035829 -409.72404 0 364700 -409.72404 -409.72404 -0.192252 -0.12907403 -0.22165275 -0.22602924 -409.72404 0 364800 -409.72404 -409.72404 -0.0063401021 -0.009201809 -0.0033859887 -0.0064325087 -409.72404 0 364891 -409.72404 -409.72404 -3.2364976e-07 -3.0535841e-06 -1.1362492e-06 3.2188841e-06 -409.72404 0 Loop time of 0.611421 on 1 procs for 495 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.723950054 -409.724044204 -409.724044204 Force two-norm initial, final = 0.13116 1.17779e-08 Force max component initial, final = 0.108994 2.76001e-09 Final line search alpha, max atom move = 1 2.76001e-09 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52981 | 0.52981 | 0.52981 | 0.0 | 86.65 Neigh | 0.010077 | 0.010077 | 0.010077 | 0.0 | 1.65 Comm | 0.017124 | 0.017124 | 0.017124 | 0.0 | 2.80 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.09 Other | | 0.05374 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22968 ave 22968 max 22968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22968 Ave neighs/atom = 198 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 : 364891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364891 -409.72386 -409.72386 -5.3921778 34.104931 -39.906637 -10.374828 -409.72386 0 364900 -409.72386 -409.72386 -3.0209387 -10.408851 13.996632 -12.650597 -409.72386 0 365000 -409.72386 -409.72386 0.10673657 0.066484925 0.37071732 -0.11699253 -409.72386 0 365100 -409.72386 -409.72386 0.21682627 -0.096001561 -0.21481295 0.96129334 -409.72386 0 365200 -409.72386 -409.72386 0.016917332 0.082136688 -0.011037607 -0.020347084 -409.72386 0 365300 -409.72386 -409.72386 0.001843115 0.0077730582 0.014922936 -0.017166649 -409.72386 0 365400 -409.72386 -409.72386 0.00076248019 0.00077526501 0.00071297821 0.00079919734 -409.72386 0 365500 -409.72386 -409.72386 2.5246127e-06 2.8750885e-06 3.2851821e-06 1.4135674e-06 -409.72386 0 365600 -409.72386 -409.72386 3.4151368e-09 1.5095271e-08 9.2274311e-09 -1.4077292e-08 -409.72386 0 365602 -409.72386 -409.72386 2.3008003e-08 3.0254379e-09 1.4858976e-08 5.1139595e-08 -409.72386 0 Loop time of 0.831081 on 1 procs for 711 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.723855255 -409.723862621 -409.723862621 Force two-norm initial, final = 0.0471748 4.92868e-11 Force max component initial, final = 0.0342195 4.38516e-11 Final line search alpha, max atom move = 1 4.38516e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7334 | 0.7334 | 0.7334 | 0.0 | 88.25 Neigh | 0.0017252 | 0.0017252 | 0.0017252 | 0.0 | 0.21 Comm | 0.022568 | 0.022568 | 0.022568 | 0.0 | 2.72 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.09 Other | | 0.0724 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22940 ave 22940 max 22940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22940 Ave neighs/atom = 197.759 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 : 365602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365602 -409.73635 -409.73635 -19.024025 119.18278 -31.482818 -144.77203 -409.73635 0 365700 -409.73646 -409.73646 3.3231732 2.5287787 5.3531012 2.0876399 -409.73646 0 365800 -409.73646 -409.73646 0.3258143 0.037784826 0.1928071 0.74685098 -409.73646 0 365900 -409.73646 -409.73646 -0.0026873014 -0.16640217 -0.029664841 0.1880051 -409.73646 0 366000 -409.73646 -409.73646 -0.0035085184 -0.11551415 0.10293827 0.0020503247 -409.73646 0 366100 -409.73646 -409.73646 -0.0014622527 -0.0012838344 -0.0013048054 -0.0017981182 -409.73646 0 366200 -409.73646 -409.73646 -2.7398627e-07 -1.8588108e-06 -2.1885867e-06 3.2254387e-06 -409.73646 0 366300 -409.73646 -409.73646 1.8879457e-10 9.1855225e-10 1.755393e-10 -5.2770783e-10 -409.73646 0 366353 -409.73646 -409.73646 4.1153343e-09 -4.9209428e-09 8.9367565e-09 8.3301892e-09 -409.73646 0 Loop time of 0.91022 on 1 procs for 751 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 = -409.736350003 -409.736463212 -409.736463212 Force two-norm initial, final = 0.168621 1.18593e-11 Force max component initial, final = 0.12414 7.66329e-12 Final line search alpha, max atom move = 1 7.66329e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79637 | 0.79637 | 0.79637 | 0.0 | 87.49 Neigh | 0.0067763 | 0.0067763 | 0.0067763 | 0.0 | 0.74 Comm | 0.025159 | 0.025159 | 0.025159 | 0.0 | 2.76 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.10 Other | | 0.08085 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22936 ave 22936 max 22936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22936 Ave neighs/atom = 197.724 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 : 366353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366353 -409.76131 -409.76131 -30.282427 203.94953 -22.536785 -272.26003 -409.76131 0 366400 -409.7617 -409.7617 5.172842 11.776284 13.666254 -9.9240124 -409.7617 0 366500 -409.76171 -409.76171 -2.7087359 -0.54476439 -3.107701 -4.4737422 -409.76171 0 366600 -409.76171 -409.76171 0.096974282 -0.31586658 -0.13689879 0.74368822 -409.76171 0 366700 -409.76171 -409.76171 0.060762792 0.07051989 -0.33577989 0.44754838 -409.76171 0 366800 -409.76171 -409.76171 0.000376445 -0.0016261332 -0.013107182 0.01586265 -409.76171 0 366814 -409.76171 -409.76171 -0.011884532 -0.012226258 -0.011486533 -0.011940805 -409.76171 0 Loop time of 0.586712 on 1 procs for 461 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.761313364 -409.761713737 -409.761713737 Force two-norm initial, final = 0.303395 2.00673e-05 Force max component initial, final = 0.233453 1.04817e-05 Final line search alpha, max atom move = 1 1.04817e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50063 | 0.50063 | 0.50063 | 0.0 | 85.33 Neigh | 0.017895 | 0.017895 | 0.017895 | 0.0 | 3.05 Comm | 0.016673 | 0.016673 | 0.016673 | 0.0 | 2.84 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.09 Other | | 0.05087 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22960 ave 22960 max 22960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22960 Ave neighs/atom = 197.931 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 : 366814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366814 -409.79844 -409.79844 -37.760795 288.02479 -12.508872 -388.7983 -409.79844 0 366900 -409.79928 -409.79928 0.97230172 -1.9408426 6.4531632 -1.5954155 -409.79928 0 367000 -409.79928 -409.79928 0.3517892 0.77773284 0.12417572 0.15345903 -409.79928 0 367100 -409.79928 -409.79928 0.0065749813 0.025872832 -0.064203292 0.058055403 -409.79928 0 367200 -409.79928 -409.79928 7.3816743e-06 -3.711579e-05 -6.1945637e-05 0.00012120645 -409.79928 0 367300 -409.79928 -409.79928 1.4986371e-07 -2.1250059e-06 1.8982248e-06 6.7637221e-07 -409.79928 0 367400 -409.79928 -409.79928 -2.792391e-10 -6.2427369e-10 -3.7552739e-10 1.6208377e-10 -409.79928 0 367442 -409.79928 -409.79928 -2.2174563e-09 -3.6578431e-09 1.4038573e-10 -3.1349116e-09 -409.79928 0 Loop time of 0.756174 on 1 procs for 628 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.798440509 -409.799283782 -409.799283782 Force two-norm initial, final = 0.431318 4.27795e-12 Force max component initial, final = 0.333364 3.13554e-12 Final line search alpha, max atom move = 1 3.13554e-12 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64842 | 0.64842 | 0.64842 | 0.0 | 85.75 Neigh | 0.01981 | 0.01981 | 0.01981 | 0.0 | 2.62 Comm | 0.021645 | 0.021645 | 0.021645 | 0.0 | 2.86 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.09 Other | | 0.06549 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22952 ave 22952 max 22952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22952 Ave neighs/atom = 197.862 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367442 -409.84718 -409.84718 -38.764722 372.41299 -0.47335587 -488.23381 -409.84718 0 367500 -409.84854 -409.84854 -24.128463 -37.943515 -4.6977102 -29.744164 -409.84854 0 367600 -409.84857 -409.84857 -0.39888943 -0.05775961 -0.39396622 -0.74494246 -409.84857 0 367700 -409.84857 -409.84857 -0.28029205 -0.41167867 0.29262164 -0.72181911 -409.84857 0 367800 -409.84857 -409.84857 -0.052087487 0.15516175 -0.36154967 0.050125458 -409.84857 0 367900 -409.84857 -409.84857 -0.0028316758 -0.0060159993 0.00098649241 -0.0034655205 -409.84857 0 367945 -409.84857 -409.84857 0.00036123668 0.00034687972 0.0004125077 0.00032432263 -409.84857 0 Loop time of 0.645475 on 1 procs for 503 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.847178856 -409.848571976 -409.848571976 Force two-norm initial, final = 0.54753 5.92937e-07 Force max component initial, final = 0.418595 3.53672e-07 Final line search alpha, max atom move = 1 3.53672e-07 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53786 | 0.53786 | 0.53786 | 0.0 | 83.33 Neigh | 0.032624 | 0.032624 | 0.032624 | 0.0 | 5.05 Comm | 0.019196 | 0.019196 | 0.019196 | 0.0 | 2.97 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.09 Other | | 0.05513 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22972 ave 22972 max 22972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22972 Ave neighs/atom = 198.034 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 : 367945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367945 -409.90626 -409.90626 -70.951389 403.77733 5.263713 -621.89521 -409.90626 0 368000 -409.90836 -409.90836 -11.365578 -32.30579 4.1024461 -5.8933898 -409.90836 0 368100 -409.90839 -409.90839 0.02266126 0.34240067 0.096326511 -0.3707434 -409.90839 0 368200 -409.90839 -409.90839 -0.11231974 -0.1969831 -0.045993923 -0.093982204 -409.90839 0 368300 -409.90839 -409.90839 -0.46085546 -0.032207888 -1.5365642 0.18620574 -409.90839 0 368400 -409.90839 -409.90839 -0.0016605182 -1.4313996e-05 -0.00036128236 -0.0046059582 -409.90839 0 368421 -409.90839 -409.90839 0.0056045991 -0.0012981183 0.0017859092 0.016326006 -409.90839 0 Loop time of 0.580518 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 = -409.906255406 -409.908393998 -409.908393998 Force two-norm initial, final = 0.661346 1.45306e-05 Force max component initial, final = 0.53315 1.39989e-05 Final line search alpha, max atom move = 1 1.39989e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48497 | 0.48497 | 0.48497 | 0.0 | 83.54 Neigh | 0.02875 | 0.02875 | 0.02875 | 0.0 | 4.95 Comm | 0.01704 | 0.01704 | 0.01704 | 0.0 | 2.94 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.09 Other | | 0.04912 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22976 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 198.069 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 : 368421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368421 -409.97378 -409.97378 -99.899184 420.16658 11.172759 -731.03689 -409.97378 0 368500 -409.9766 -409.9766 7.5802529 15.868362 -0.50863978 7.3810367 -409.9766 0 368600 -409.97664 -409.97664 1.8885201 0.16686976 4.2139463 1.2847442 -409.97664 0 368700 -409.97664 -409.97664 0.30263171 0.41960176 0.058562278 0.42973109 -409.97664 0 368800 -409.97664 -409.97664 0.6326129 1.1250549 0.69847809 0.074305751 -409.97664 0 368900 -409.97664 -409.97664 0.1037107 0.03971084 0.11365709 0.15776418 -409.97664 0 368927 -409.97664 -409.97664 -0.0041988949 -0.0021537682 -0.0036778433 -0.0067650734 -409.97664 0 Loop time of 0.652989 on 1 procs for 506 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 = -409.973776637 -409.976642506 -409.976642506 Force two-norm initial, final = 0.752395 8.27798e-06 Force max component initial, final = 0.62665 5.80031e-06 Final line search alpha, max atom move = 1 5.80031e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54594 | 0.54594 | 0.54594 | 0.0 | 83.61 Neigh | 0.030228 | 0.030228 | 0.030228 | 0.0 | 4.63 Comm | 0.01933 | 0.01933 | 0.01933 | 0.0 | 2.96 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.09 Other | | 0.0568 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22768 ave 22768 max 22768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22768 Ave neighs/atom = 196.276 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 : 368927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368927 -410.04665 -410.04665 -157.17257 353.77563 1.0788182 -826.37215 -410.04665 0 369000 -410.05022 -410.05022 -16.375237 -23.227551 -15.688474 -10.209687 -410.05022 0 369100 -410.05027 -410.05027 -1.3691749 -0.9398008 -4.4631161 1.2953923 -410.05027 0 369200 -410.05027 -410.05027 -0.63653122 1.7220055 -1.7440473 -1.8875519 -410.05027 0 369300 -410.05027 -410.05027 -0.17622018 0.30848331 -0.19979579 -0.63734808 -410.05027 0 369400 -410.05027 -410.05027 -0.022989516 -0.023530056 -0.014661614 -0.030776879 -410.05027 0 369500 -410.05027 -410.05027 0.00019970321 -0.00057936479 -0.0034865249 0.0046649993 -410.05027 0 369600 -410.05027 -410.05027 0.00030814991 0.00021802231 0.00066902827 3.7399161e-05 -410.05027 0 369689 -410.05027 -410.05027 -7.2736785e-08 -1.1838074e-06 1.0551452e-06 -8.9548174e-08 -410.05027 0 Loop time of 0.997574 on 1 procs for 762 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.046648776 -410.050268191 -410.050268191 Force two-norm initial, final = 0.804363 4.77469e-09 Force max component initial, final = 0.70828 1.11559e-09 Final line search alpha, max atom move = 1 1.11559e-09 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81389 | 0.81389 | 0.81389 | 0.0 | 81.59 Neigh | 0.067501 | 0.067501 | 0.067501 | 0.0 | 6.77 Comm | 0.030702 | 0.030702 | 0.030702 | 0.0 | 3.08 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.09 Other | | 0.08448 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22749 ave 22749 max 22749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22749 Ave neighs/atom = 196.112 Neighbor list builds = 116 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369689 -410.12237 -410.12237 -192.17436 299.59969 12.625979 -888.74876 -410.12237 0 369700 -410.12558 -410.12558 140.00778 179.76262 46.311998 193.94872 -410.12558 0 369800 -410.12641 -410.12641 -0.29864052 -9.8676219 2.2011459 6.7705544 -410.12641 0 369900 -410.12645 -410.12645 -3.2760539 0.54334124 -7.5227413 -2.8487616 -410.12645 0 370000 -410.12645 -410.12645 0.015959923 0.23803696 -0.5564448 0.36628761 -410.12645 0 370100 -410.12645 -410.12645 -0.17537251 -0.084385904 -0.19290497 -0.24882667 -410.12645 0 370200 -410.12645 -410.12645 -0.170273 -0.14168675 -0.09409026 -0.275042 -410.12645 0 370300 -410.12645 -410.12645 0.0026633301 0.01443992 0.030201938 -0.036651868 -410.12645 0 370400 -410.12645 -410.12645 0.0048359827 -0.14681998 0.057655376 0.10367255 -410.12645 0 370500 -410.12645 -410.12645 0.0008986386 -0.0046704954 0.010400327 -0.0030339163 -410.12645 0 370593 -410.12645 -410.12645 0.0001802968 -0.0041580608 -0.0023498446 0.0070487958 -410.12645 0 Loop time of 1.09868 on 1 procs for 904 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.122365496 -410.126446507 -410.126446507 Force two-norm initial, final = 0.83949 7.73828e-06 Force max component initial, final = 0.761605 6.04166e-06 Final line search alpha, max atom move = 1 6.04166e-06 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91558 | 0.91558 | 0.91558 | 0.0 | 83.33 Neigh | 0.056857 | 0.056857 | 0.056857 | 0.0 | 5.18 Comm | 0.032687 | 0.032687 | 0.032687 | 0.0 | 2.98 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 0.09 Other | | 0.09237 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22764 ave 22764 max 22764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22764 Ave neighs/atom = 196.241 Neighbor list builds = 106 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370593 -410.19765 -410.19765 -258.2915 149.22194 -0.10776434 -923.98869 -410.19765 0 370600 -410.20076 -410.20076 -25.183299 -41.721835 -48.000534 14.172472 -410.20076 0 370700 -410.20192 -410.20192 1.9189962 1.3083012 3.6043754 0.84431205 -410.20192 0 370800 -410.20194 -410.20194 -2.7151895 10.388007 -14.587087 -3.9464887 -410.20194 0 370900 -410.20194 -410.20194 4.8229788 10.196544 1.2834649 2.9889277 -410.20194 0 371000 -410.20195 -410.20195 0.43460958 0.40164405 0.48122243 0.42096226 -410.20195 0 371100 -410.20195 -410.20195 -0.025143724 -0.027040255 -0.053181608 0.0047906898 -410.20195 0 371191 -410.20195 -410.20195 0.052437202 0.033519077 0.069650126 0.054142403 -410.20195 0 Loop time of 0.768867 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 = -410.197651949 -410.201945808 -410.201945808 Force two-norm initial, final = 0.838463 8.74172e-05 Force max component initial, final = 0.791637 5.96588e-05 Final line search alpha, max atom move = 1 5.96588e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63738 | 0.63738 | 0.63738 | 0.0 | 82.90 Neigh | 0.042552 | 0.042552 | 0.042552 | 0.0 | 5.53 Comm | 0.022974 | 0.022974 | 0.022974 | 0.0 | 2.99 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.09 Other | | 0.06517 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 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 : 371191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371191 -410.26896 -410.26896 -299.11107 8.2735447 8.8490652 -914.45582 -410.26896 0 371200 -410.27207 -410.27207 -142.16334 -517.13684 -77.717778 168.36461 -410.27207 0 371300 -410.27286 -410.27286 13.186734 -13.863812 32.108876 21.315139 -410.27286 0 371400 -410.27288 -410.27288 -1.5203549 1.0335239 -1.1287459 -4.4658429 -410.27288 0 371500 -410.27288 -410.27288 -0.59668557 -1.0398584 -1.4018297 0.65163137 -410.27288 0 371600 -410.27288 -410.27288 -0.050772129 -0.18674061 0.060839638 -0.026415417 -410.27288 0 371700 -410.27288 -410.27288 -0.035590283 -0.067385841 0.067367573 -0.10675258 -410.27288 0 371706 -410.27288 -410.27288 -0.02303249 -0.028868256 -0.0090087902 -0.031220426 -410.27288 0 Loop time of 0.692037 on 1 procs for 515 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.268961015 -410.272882028 -410.272882028 Force two-norm initial, final = 0.816718 4.1576e-05 Force max component initial, final = 0.783256 2.67446e-05 Final line search alpha, max atom move = 1 2.67446e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55236 | 0.55236 | 0.55236 | 0.0 | 79.82 Neigh | 0.05982 | 0.05982 | 0.05982 | 0.0 | 8.64 Comm | 0.021532 | 0.021532 | 0.021532 | 0.0 | 3.11 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.09 Other | | 0.05758 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22800 ave 22800 max 22800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22800 Ave neighs/atom = 196.552 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 : 371706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371706 -410.33025 -410.33025 -283.47585 -86.989296 42.586686 -806.02495 -410.33025 0 371800 -410.33309 -410.33309 -4.20377 -16.727135 3.2654998 0.85032496 -410.33309 0 371900 -410.33311 -410.33311 1.4712264 0.65329467 2.787433 0.97295158 -410.33311 0 372000 -410.33311 -410.33311 2.5600751 1.432954 2.6300725 3.6171988 -410.33311 0 372100 -410.33311 -410.33311 0.097354755 -0.00091310003 0.14528148 0.14769589 -410.33311 0 372200 -410.33311 -410.33311 0.012663791 0.020346715 0.0096070815 0.0080375752 -410.33311 0 372300 -410.33311 -410.33311 -0.00035886473 -0.00035271518 -0.00033861474 -0.00038526426 -410.33311 0 372400 -410.33311 -410.33311 -1.8940491e-05 -6.9477388e-05 -2.6608793e-05 3.9264708e-05 -410.33311 0 372500 -410.33311 -410.33311 -5.840347e-07 -5.9168001e-07 -5.4458835e-07 -6.1583573e-07 -410.33311 0 372559 -410.33311 -410.33311 -6.018695e-08 -1.3146266e-08 -4.3351336e-08 -1.2406325e-07 -410.33311 0 Loop time of 1.04964 on 1 procs for 853 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.33025206 -410.333109771 -410.333109771 Force two-norm initial, final = 0.722077 1.14484e-10 Force max component initial, final = 0.690191 1.06246e-10 Final line search alpha, max atom move = 1 1.06246e-10 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89533 | 0.89533 | 0.89533 | 0.0 | 85.30 Neigh | 0.032128 | 0.032128 | 0.032128 | 0.0 | 3.06 Comm | 0.030333 | 0.030333 | 0.030333 | 0.0 | 2.89 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.09 Other | | 0.09076 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22824 ave 22824 max 22824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22824 Ave neighs/atom = 196.759 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 : 372559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372559 -410.37554 -410.37554 -221.06685 -180.37637 85.036065 -567.86023 -410.37554 0 372600 -410.37687 -410.37687 7.1895421 -28.657956 28.928779 21.297804 -410.37687 0 372700 -410.37694 -410.37694 -0.77698532 -1.3186958 -0.50612289 -0.50613728 -410.37694 0 372800 -410.37695 -410.37695 -0.13585084 -0.10175165 -0.26129138 -0.044509492 -410.37695 0 372900 -410.37695 -410.37695 0.013384055 0.036413642 0.052215392 -0.048476869 -410.37695 0 373000 -410.37695 -410.37695 0.030606634 0.03388728 -0.075467262 0.13339988 -410.37695 0 373028 -410.37695 -410.37695 0.0047497546 0.010887325 0.007899013 -0.0045370737 -410.37695 0 Loop time of 0.588969 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 = -410.375543068 -410.376945873 -410.376945873 Force two-norm initial, final = 0.533549 1.67872e-05 Force max component initial, final = 0.486137 9.3193e-06 Final line search alpha, max atom move = 1 9.3193e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48996 | 0.48996 | 0.48996 | 0.0 | 83.19 Neigh | 0.031049 | 0.031049 | 0.031049 | 0.0 | 5.27 Comm | 0.017556 | 0.017556 | 0.017556 | 0.0 | 2.98 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.09 Other | | 0.04978 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4718 ave 4718 max 4718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22824 ave 22824 max 22824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22824 Ave neighs/atom = 196.759 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 : 373028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373028 -410.39816 -410.39816 -136.70507 -257.1771 131.36001 -284.29813 -410.39816 0 373100 -410.39852 -410.39852 3.8860147 7.0995559 1.7442687 2.8142194 -410.39852 0 373200 -410.39853 -410.39853 7.9514256 10.233593 4.6831432 8.9375409 -410.39853 0 373300 -410.39853 -410.39853 0.073667634 0.31750929 -0.38787027 0.29136387 -410.39853 0 373400 -410.39853 -410.39853 -0.043458482 0.533186 -0.32207474 -0.3414867 -410.39853 0 373500 -410.39853 -410.39853 0.019582232 0.056497175 -0.012765206 0.015014727 -410.39853 0 373600 -410.39853 -410.39853 0.083020339 0.036700795 0.090840572 0.12151965 -410.39853 0 373700 -410.39853 -410.39853 0.023184306 0.026066789 -0.021541328 0.065027458 -410.39853 0 373800 -410.39853 -410.39853 -0.00019592324 -0.017522598 -0.0032991676 0.020233996 -410.39853 0 373900 -410.39853 -410.39853 0.0046329335 0.0016609771 0.0089427503 0.0032950731 -410.39853 0 374000 -410.39853 -410.39853 -2.8658477e-05 6.1075029e-05 -0.00016824093 2.1190469e-05 -410.39853 0 374100 -410.39853 -410.39853 3.5117537e-06 -3.8440427e-06 -1.8367986e-06 1.6216102e-05 -410.39853 0 374200 -410.39853 -410.39853 7.6891366e-08 2.0268298e-07 3.4479225e-08 -6.4881107e-09 -410.39853 0 374273 -410.39853 -410.39853 2.627553e-09 1.9633111e-09 2.5315633e-09 3.3877846e-09 -410.39853 0 Loop time of 1.48946 on 1 procs for 1245 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.398161586 -410.398530549 -410.398530549 Force two-norm initial, final = 0.353577 4.31995e-12 Force max component initial, final = 0.243344 2.89981e-12 Final line search alpha, max atom move = 1 2.89981e-12 Iterations, force evaluations = 1245 2490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2809 | 1.2809 | 1.2809 | 0.0 | 85.99 Neigh | 0.034962 | 0.034962 | 0.034962 | 0.0 | 2.35 Comm | 0.042547 | 0.042547 | 0.042547 | 0.0 | 2.86 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.02 Modify | 0.0013199 | 0.0013199 | 0.0013199 | 0.0 | 0.09 Other | | 0.1295 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22816 ave 22816 max 22816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22816 Ave neighs/atom = 196.69 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 : 374273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374273 -410.39584 -410.39584 -20.003118 -265.38117 185.04819 20.323622 -410.39584 0 374300 -410.39592 -410.39592 -3.2599588 -4.3067107 -0.06637055 -5.406795 -410.39592 0 374400 -410.39592 -410.39592 -3.1139494 0.90989888 -2.6433366 -7.6084105 -410.39592 0 374500 -410.39592 -410.39592 -0.021008017 -0.091762594 -0.0012666634 0.030005207 -410.39592 0 374600 -410.39592 -410.39592 0.00017287651 -0.0097720809 0.0065502693 0.0037404411 -410.39592 0 374700 -410.39592 -410.39592 -7.4719254e-05 0.0052673147 -0.0021805391 -0.0033109334 -410.39592 0 374800 -410.39592 -410.39592 0.00029264042 0.00028784269 0.0003384623 0.00025161627 -410.39592 0 374845 -410.39592 -410.39592 -1.9178834e-06 9.1722004e-06 6.9819844e-05 -8.4745695e-05 -410.39592 0 Loop time of 0.681426 on 1 procs for 572 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.39583939 -410.395921437 -410.395921437 Force two-norm initial, final = 0.278813 1.57301e-07 Force max component initial, final = 0.227131 7.25295e-08 Final line search alpha, max atom move = 1 7.25295e-08 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59489 | 0.59489 | 0.59489 | 0.0 | 87.30 Neigh | 0.0063028 | 0.0063028 | 0.0063028 | 0.0 | 0.92 Comm | 0.019038 | 0.019038 | 0.019038 | 0.0 | 2.79 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.09 Other | | 0.06045 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22836 ave 22836 max 22836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22836 Ave neighs/atom = 196.862 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 : 374845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374845 -410.37117 -410.37117 88.63293 -262.59248 230.02817 298.46311 -410.37117 0 374900 -410.37169 -410.37169 -14.513878 -14.129352 -23.477994 -5.9342886 -410.37169 0 375000 -410.37171 -410.37171 -3.1489237 -3.6831434 -5.4851262 -0.27850164 -410.37171 0 375100 -410.37171 -410.37171 -2.794443 -3.5290531 -6.0932493 1.2389735 -410.37171 0 375200 -410.37172 -410.37172 0.83124271 1.0652512 1.8302529 -0.40177604 -410.37172 0 375300 -410.37172 -410.37172 0.48196865 0.23518121 0.011814441 1.1989103 -410.37172 0 375400 -410.37172 -410.37172 0.55649331 0.31165377 0.030947006 1.3268791 -410.37172 0 375500 -410.37172 -410.37172 0.11979603 0.069397368 0.0037483571 0.28624235 -410.37172 0 375600 -410.37172 -410.37172 0.2684206 0.21234838 0.18153724 0.41137617 -410.37172 0 375700 -410.37172 -410.37172 0.19129705 0.24148095 -0.029684448 0.36209465 -410.37172 0 375800 -410.37172 -410.37172 0.0075552308 0.0086133162 0.0093459753 0.004706401 -410.37172 0 375900 -410.37172 -410.37172 -5.4055286e-05 -0.0010240991 0.00078026608 8.1667158e-05 -410.37172 0 375961 -410.37172 -410.37172 -9.9140155e-08 3.2319147e-06 4.5663744e-07 -3.9859726e-06 -410.37172 0 Loop time of 1.39762 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 = -410.37117306 -410.371715701 -410.371715701 Force two-norm initial, final = 0.403449 1.31904e-08 Force max component initial, final = 0.255443 3.41117e-09 Final line search alpha, max atom move = 1 3.41117e-09 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1535 | 1.1535 | 1.1535 | 0.0 | 82.53 Neigh | 0.082396 | 0.082396 | 0.082396 | 0.0 | 5.90 Comm | 0.042572 | 0.042572 | 0.042572 | 0.0 | 3.05 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.02 Modify | 0.0012758 | 0.0012758 | 0.0012758 | 0.0 | 0.09 Other | | 0.1176 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22660 ave 22660 max 22660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22660 Ave neighs/atom = 195.345 Neighbor list builds = 148 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 : 375961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375961 -410.33011 -410.33011 165.18748 -281.63757 262.76078 514.43923 -410.33011 0 376000 -410.33137 -410.33137 -115.27843 -130.929 -175.19139 -39.714909 -410.33137 0 376100 -410.33143 -410.33143 -8.2095392 -9.9626632 -15.912774 1.2468191 -410.33143 0 376200 -410.33144 -410.33144 -2.4862348 -2.6199624 -3.863907 -0.97483512 -410.33144 0 376300 -410.33144 -410.33144 -1.4037539 -1.7248137 -3.0561286 0.56968079 -410.33144 0 376400 -410.33144 -410.33144 0.4542636 0.55682935 0.9931091 -0.18714766 -410.33144 0 376500 -410.33144 -410.33144 0.68449383 0.79506331 1.3377958 -0.079377609 -410.33144 0 376600 -410.33144 -410.33144 0.61108392 0.70641136 1.1859192 -0.059078802 -410.33144 0 376700 -410.33144 -410.33144 0.41349761 0.073529593 0.12630317 1.0406601 -410.33144 0 376800 -410.33144 -410.33144 -0.023296424 -0.033211253 -0.046607631 0.0099296109 -410.33144 0 376900 -410.33144 -410.33144 -0.018932355 -0.0035346135 -0.022639486 -0.030622966 -410.33144 0 377000 -410.33144 -410.33144 -0.017594947 -0.0090780188 -0.026473064 -0.017233757 -410.33144 0 377071 -410.33144 -410.33144 -0.00044046914 -0.0038335856 0.00027572157 0.0022364566 -410.33144 0 Loop time of 1.51742 on 1 procs for 1110 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.330106467 -410.331438211 -410.331438211 Force two-norm initial, final = 0.568765 6.01947e-06 Force max component initial, final = 0.440312 3.28247e-06 Final line search alpha, max atom move = 1 3.28247e-06 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2035 | 1.2035 | 1.2035 | 0.0 | 79.31 Neigh | 0.14045 | 0.14045 | 0.14045 | 0.0 | 9.26 Comm | 0.047615 | 0.047615 | 0.047615 | 0.0 | 3.14 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.0012498 | 0.0012498 | 0.0012498 | 0.0 | 0.08 Other | | 0.1244 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22664 ave 22664 max 22664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22664 Ave neighs/atom = 195.379 Neighbor list builds = 268 Dangerous builds = 234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377071 -410.28675 -410.28675 214.97526 52.95191 28.327392 563.64649 -410.28675 0 377100 -410.2879 -410.2879 -124.90787 -141.42783 -194.6061 -38.689672 -410.2879 0 377200 -410.28804 -410.28804 -20.070499 -23.208875 -35.259374 -1.743247 -410.28804 0 377300 -410.28806 -410.28806 -8.9197096 -9.9626841 -16.801864 0.00541982 -410.28806 0 377400 -410.28807 -410.28807 -5.7426621 -6.5635041 -11.823072 1.1585901 -410.28807 0 377500 -410.28807 -410.28807 1.0097941 1.0557005 1.6968414 0.27684038 -410.28807 0 377600 -410.28807 -410.28807 0.49667064 0.56401127 1.0244373 -0.098436616 -410.28807 0 377700 -410.28807 -410.28807 0.47841269 0.50364517 0.82193252 0.10966037 -410.28807 0 377800 -410.28807 -410.28807 1.3209607 1.5201007 2.802805 -0.36002367 -410.28807 0 377900 -410.28807 -410.28807 0.01423146 -0.0027911969 -0.050801695 0.096287273 -410.28807 0 377909 -410.28807 -410.28807 0.026273116 0.031113729 0.059533438 -0.011827819 -410.28807 0 Loop time of 1.2729 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 = -410.286752698 -410.288069291 -410.288069291 Force two-norm initial, final = 0.505586 6.67604e-05 Force max component initial, final = 0.482474 5.09692e-05 Final line search alpha, max atom move = 1 5.09692e-05 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.887 | 0.887 | 0.887 | 0.0 | 69.68 Neigh | 0.24446 | 0.24446 | 0.24446 | 0.0 | 19.21 Comm | 0.046745 | 0.046745 | 0.046745 | 0.0 | 3.67 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.00092793 | 0.00092793 | 0.00092793 | 0.0 | 0.07 Other | | 0.09355 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22652 ave 22652 max 22652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22652 Ave neighs/atom = 195.276 Neighbor list builds = 453 Dangerous builds = 424 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377909 -410.23022 -410.23022 211.58914 -341.05502 254.19447 721.62797 -410.23022 0 378000 -410.23262 -410.23262 -32.616739 -41.54357 -48.947198 -7.3594496 -410.23262 0 378100 -410.23264 -410.23264 -6.6916465 -9.6448654 -13.216665 2.7865909 -410.23264 0 378200 -410.23264 -410.23264 -2.4785394 -3.2506841 -4.5731525 0.38821845 -410.23264 0 378300 -410.23264 -410.23264 -0.31168206 -0.15722552 -0.053361018 -0.72445964 -410.23264 0 378400 -410.23264 -410.23264 -0.81318409 -0.36806481 -0.055794845 -2.0156926 -410.23264 0 378500 -410.23264 -410.23264 -0.46777313 -0.15945354 0.07702761 -1.3208935 -410.23264 0 378600 -410.23264 -410.23264 -0.10052322 -0.032960774 0.019301184 -0.28791008 -410.23264 0 378700 -410.23264 -410.23264 0.022959332 0.019241913 0.014519087 0.035116995 -410.23264 0 378800 -410.23264 -410.23264 0.025231846 0.022529851 0.017192804 0.035972883 -410.23264 0 378900 -410.23264 -410.23264 0.0088243764 0.015462908 0.0076196468 0.0033905743 -410.23264 0 379000 -410.23264 -410.23264 -0.017944217 -0.031565964 -0.039608973 0.017342287 -410.23264 0 379100 -410.23264 -410.23264 -0.003930566 -0.0075623306 -0.014005154 0.0097757863 -410.23264 0 379200 -410.23264 -410.23264 -0.0062543367 0.0060947114 -0.010199214 -0.014658507 -410.23264 0 379300 -410.23264 -410.23264 -0.00059258754 -0.00061527662 -0.00049711737 -0.00066536865 -410.23264 0 379400 -410.23264 -410.23264 -0.00021746636 -0.00077567233 0.00057278237 -0.00044950913 -410.23264 0 379427 -410.23264 -410.23264 0.00027669383 0.00030044024 0.00028536433 0.00024427692 -410.23264 0 Loop time of 2.0097 on 1 procs for 1518 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.230218594 -410.23264393 -410.23264393 Force two-norm initial, final = 0.743205 4.1385e-07 Force max component initial, final = 0.617807 2.5734e-07 Final line search alpha, max atom move = 1 2.5734e-07 Iterations, force evaluations = 1518 3036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6437 | 1.6437 | 1.6437 | 0.0 | 81.79 Neigh | 0.13 | 0.13 | 0.13 | 0.0 | 6.47 Comm | 0.062218 | 0.062218 | 0.062218 | 0.0 | 3.10 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.02 Modify | 0.0016849 | 0.0016849 | 0.0016849 | 0.0 | 0.08 Other | | 0.1718 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22868 ave 22868 max 22868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22868 Ave neighs/atom = 197.138 Neighbor list builds = 226 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379427 -410.17224 -410.17224 247.99564 -296.14031 262.96348 777.16374 -410.17224 0 379500 -410.1749 -410.1749 10.908434 38.938643 -4.2054658 -2.0078757 -410.1749 0 379600 -410.17492 -410.17492 0.070652492 0.047113473 0.035351308 0.12949269 -410.17492 0 379700 -410.17492 -410.17492 0.68976874 0.95982142 0.58604298 0.52344181 -410.17492 0 379800 -410.17492 -410.17492 0.013180377 -0.017515591 0.19388431 -0.13682759 -410.17492 0 379900 -410.17492 -410.17492 -0.0010127302 7.8044909e-05 0.001386239 -0.0045024746 -410.17492 0 379908 -410.17492 -410.17492 -0.010153586 -0.0093335405 -0.0084798897 -0.012647328 -410.17492 0 Loop time of 0.610261 on 1 procs for 481 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.172235603 -410.174923939 -410.174923939 Force two-norm initial, final = 0.774236 1.53058e-05 Force max component initial, final = 0.665456 1.08283e-05 Final line search alpha, max atom move = 1 1.08283e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5072 | 0.5072 | 0.5072 | 0.0 | 83.11 Neigh | 0.031763 | 0.031763 | 0.031763 | 0.0 | 5.20 Comm | 0.018585 | 0.018585 | 0.018585 | 0.0 | 3.05 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.10 Other | | 0.052 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22856 ave 22856 max 22856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22856 Ave neighs/atom = 197.034 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 : 379908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379908 -410.1177 -410.1177 250.31791 -253.07881 237.68385 766.34868 -410.1177 0 380000 -410.12018 -410.12018 2.9118953 1.7823211 3.0266021 3.9267627 -410.12018 0 380100 -410.12019 -410.12019 -0.55539422 -0.30048847 -0.18626477 -1.1794294 -410.12019 0 380200 -410.12019 -410.12019 -0.030133352 0.0082475356 -0.049768049 -0.048879544 -410.12019 0 380300 -410.12019 -410.12019 -0.033620005 -0.12863054 -0.0068867068 0.034657232 -410.12019 0 380398 -410.12019 -410.12019 -0.0018969076 -0.0036852494 -0.00081770506 -0.0011877685 -410.12019 0 Loop time of 0.614951 on 1 procs for 490 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.117702327 -410.120187472 -410.120187472 Force two-norm initial, final = 0.746303 3.41702e-06 Force max component initial, final = 0.656337 3.15767e-06 Final line search alpha, max atom move = 1 3.15767e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51296 | 0.51296 | 0.51296 | 0.0 | 83.42 Neigh | 0.029564 | 0.029564 | 0.029564 | 0.0 | 4.81 Comm | 0.018615 | 0.018615 | 0.018615 | 0.0 | 3.03 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.08 Other | | 0.05321 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22836 ave 22836 max 22836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22836 Ave neighs/atom = 196.862 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 : 380398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380398 -410.07024 -410.07024 193.96941 -264.35409 150.74624 695.51607 -410.07024 0 380400 -410.07041 -410.07041 39.567031 46.74302 86.285209 -14.327137 -410.07041 0 380500 -410.07215 -410.07215 0.61312145 1.5194286 -0.91002899 1.2299647 -410.07215 0 380600 -410.07215 -410.07215 1.9243442 2.2496526 4.4384575 -0.91507746 -410.07215 0 380700 -410.07215 -410.07215 -0.091511231 0.062346306 -0.13347674 -0.20340326 -410.07215 0 380800 -410.07215 -410.07215 0.0005188691 0.0063052249 -0.0071801445 0.0024315269 -410.07215 0 380900 -410.07215 -410.07215 4.7654775e-05 -0.00014281518 8.2203759e-05 0.00020357575 -410.07215 0 381000 -410.07215 -410.07215 -1.6269951e-05 1.2621501e-05 2.6059237e-05 -8.749059e-05 -410.07215 0 381100 -410.07215 -410.07215 1.9437831e-07 5.9012525e-07 -4.0574022e-07 3.987499e-07 -410.07215 0 381197 -410.07215 -410.07215 -1.3776049e-08 -1.7566326e-08 -6.9661473e-09 -1.6795674e-08 -410.07215 0 Loop time of 1.01974 on 1 procs for 799 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.070236405 -410.072153454 -410.072153454 Force two-norm initial, final = 0.671608 2.19084e-11 Force max component initial, final = 0.595807 1.50538e-11 Final line search alpha, max atom move = 1 1.50538e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86691 | 0.86691 | 0.86691 | 0.0 | 85.01 Neigh | 0.030692 | 0.030692 | 0.030692 | 0.0 | 3.01 Comm | 0.029905 | 0.029905 | 0.029905 | 0.0 | 2.93 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.02 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.09 Other | | 0.09113 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22844 ave 22844 max 22844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22844 Ave neighs/atom = 196.931 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 : 381197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381197 -410.03191 -410.03191 155.2859 -217.72499 116.9676 566.6151 -410.03191 0 381200 -410.03212 -410.03212 -185.87221 112.21095 -470.39162 -199.43594 -410.03212 0 381300 -410.03318 -410.03318 2.0940201 -1.9617356 6.5525012 1.6912947 -410.03318 0 381400 -410.03318 -410.03318 -0.86495331 -2.5846326 -2.3065219 2.2962946 -410.03318 0 381500 -410.03318 -410.03318 -0.062597132 -0.08216682 -0.01244887 -0.093175706 -410.03318 0 381600 -410.03318 -410.03318 0.29543321 0.061504342 0.093024855 0.73177042 -410.03318 0 381700 -410.03318 -410.03318 0.005455694 0.0089446196 0.011077381 -0.0036549185 -410.03318 0 381800 -410.03318 -410.03318 0.00036973537 0.00047609935 0.00082686437 -0.0001937576 -410.03318 0 381900 -410.03318 -410.03318 1.1173388e-06 1.3453216e-06 8.5905517e-06 -6.583857e-06 -410.03318 0 382000 -410.03318 -410.03318 9.6986214e-08 1.1016727e-07 9.5827549e-08 8.4963825e-08 -410.03318 0 382032 -410.03318 -410.03318 7.2444148e-08 6.5869016e-08 5.5137313e-08 9.6326115e-08 -410.03318 0 Loop time of 1.0285 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 = -410.0319119 -410.033178126 -410.033178126 Force two-norm initial, final = 0.54681 1.1182e-10 Force max component initial, final = 0.485471 8.25235e-11 Final line search alpha, max atom move = 1 8.25235e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8885 | 0.8885 | 0.8885 | 0.0 | 86.39 Neigh | 0.018471 | 0.018471 | 0.018471 | 0.0 | 1.80 Comm | 0.029699 | 0.029699 | 0.029699 | 0.0 | 2.89 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.08 Other | | 0.09078 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22844 ave 22844 max 22844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22844 Ave neighs/atom = 196.931 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 : 382032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382032 -410.00361 -410.00361 97.37444 -168.54317 70.727927 389.93856 -410.00361 0 382100 -410.00423 -410.00423 0.94117218 0.31359453 1.8583824 0.65153963 -410.00423 0 382200 -410.00424 -410.00424 -0.46383839 1.2087012 -1.3110429 -1.2891735 -410.00424 0 382300 -410.00424 -410.00424 -0.29110941 -0.3190419 -0.19997021 -0.35431613 -410.00424 0 382400 -410.00424 -410.00424 0.066591613 0.066521767 0.077443033 0.05581004 -410.00424 0 382500 -410.00424 -410.00424 -0.0046058808 0.006132138 -0.046334421 0.026384641 -410.00424 0 382600 -410.00424 -410.00424 0.00032907041 0.00035036181 0.0003678855 0.00026896393 -410.00424 0 382700 -410.00424 -410.00424 -2.9651243e-05 -1.7372006e-05 -2.3173023e-05 -4.84087e-05 -410.00424 0 382800 -410.00424 -410.00424 3.9973453e-08 1.5069082e-07 1.013662e-07 -1.3213666e-07 -410.00424 0 382900 -410.00424 -410.00424 2.7603977e-09 7.932251e-09 -3.8091343e-09 4.1580763e-09 -410.00424 0 382914 -410.00424 -410.00424 9.6069606e-09 3.0809307e-09 1.2310608e-08 1.3429343e-08 -410.00424 0 Loop time of 1.04975 on 1 procs for 882 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.003607389 -410.004236632 -410.004236632 Force two-norm initial, final = 0.381753 1.63071e-11 Force max component initial, final = 0.334143 1.15069e-11 Final line search alpha, max atom move = 1 1.15069e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91033 | 0.91033 | 0.91033 | 0.0 | 86.72 Neigh | 0.015157 | 0.015157 | 0.015157 | 0.0 | 1.44 Comm | 0.030227 | 0.030227 | 0.030227 | 0.0 | 2.88 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.09 Other | | 0.0929 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22844 ave 22844 max 22844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22844 Ave neighs/atom = 196.931 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 : 382914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382914 -409.98595 -409.98595 48.851734 -96.191126 21.722425 221.0239 -409.98595 0 383000 -409.98618 -409.98618 -3.5918385 -0.7408279 -5.2946402 -4.7400473 -409.98618 0 383100 -409.98618 -409.98618 -0.45097222 -0.18416243 -0.63059024 -0.538164 -409.98618 0 383200 -409.98618 -409.98618 -0.027696837 -0.16988057 -0.070345039 0.1571351 -409.98618 0 383300 -409.98618 -409.98618 0.0086130826 0.0060983474 0.014759555 0.0049813452 -409.98618 0 383400 -409.98618 -409.98618 -4.285135e-06 -3.2792502e-05 -3.0670783e-05 5.0607879e-05 -409.98618 0 383500 -409.98618 -409.98618 -1.4316591e-07 -4.1653716e-08 -2.2084397e-07 -1.6700005e-07 -409.98618 0 383600 -409.98618 -409.98618 -5.5913005e-09 -2.6830288e-09 -8.7780265e-09 -5.3128463e-09 -409.98618 0 383664 -409.98618 -409.98618 6.9950303e-11 4.3670638e-09 -4.1510257e-09 -6.1872181e-12 -409.98618 0 Loop time of 0.935974 on 1 procs for 750 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.985951592 -409.986177687 -409.986177687 Force two-norm initial, final = 0.215583 5.28127e-12 Force max component initial, final = 0.189414 3.74291e-12 Final line search alpha, max atom move = 1 3.74291e-12 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80771 | 0.80771 | 0.80771 | 0.0 | 86.30 Neigh | 0.015588 | 0.015588 | 0.015588 | 0.0 | 1.67 Comm | 0.027074 | 0.027074 | 0.027074 | 0.0 | 2.89 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.09 Other | | 0.08459 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22820 ave 22820 max 22820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22820 Ave neighs/atom = 196.724 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 : 383664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383664 -409.9798 -409.9798 9.0822565 -14.977653 -18.587848 60.812271 -409.9798 0 383700 -409.97982 -409.97982 -2.5680774 -1.6672679 -3.190444 -2.8465204 -409.97982 0 383800 -409.97982 -409.97982 0.27818689 0.46564958 0.4743916 -0.10548052 -409.97982 0 383900 -409.97982 -409.97982 0.12551756 0.2384349 -0.0018817858 0.13999956 -409.97982 0 384000 -409.97982 -409.97982 0.003316852 0.021874266 -0.032264834 0.020341124 -409.97982 0 384100 -409.97982 -409.97982 -0.00031172935 -0.001133735 -0.00056425641 0.00076280342 -409.97982 0 384200 -409.97982 -409.97982 -7.3099964e-08 -3.7439994e-08 -1.5187704e-07 -2.9982863e-08 -409.97982 0 384300 -409.97982 -409.97982 6.6624209e-09 -1.5619988e-08 1.934285e-08 1.6264401e-08 -409.97982 0 384342 -409.97982 -409.97982 -5.3845926e-08 -5.1170358e-08 -1.9531657e-08 -9.0835763e-08 -409.97982 0 Loop time of 0.826212 on 1 procs for 678 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.979798213 -409.979822385 -409.979822385 Force two-norm initial, final = 0.0595553 9.10434e-11 Force max component initial, final = 0.0521178 7.78474e-11 Final line search alpha, max atom move = 1 7.78474e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72152 | 0.72152 | 0.72152 | 0.0 | 87.33 Neigh | 0.0056918 | 0.0056918 | 0.0056918 | 0.0 | 0.69 Comm | 0.023525 | 0.023525 | 0.023525 | 0.0 | 2.85 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.09 Other | | 0.0746 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22808 ave 22808 max 22808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22808 Ave neighs/atom = 196.621 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 : 384342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384342 -409.9854 -409.9854 -1.7459612 81.56809 -28.774005 -58.031969 -409.9854 0 384400 -409.98542 -409.98542 3.3110803 -0.88193008 4.7820623 6.0331087 -409.98542 0 384500 -409.98542 -409.98542 0.61924235 0.45164475 0.81961718 0.58646511 -409.98542 0 384600 -409.98542 -409.98542 -0.07903855 -0.065425187 0.018009423 -0.18969989 -409.98542 0 384700 -409.98542 -409.98542 -0.029433665 -0.035629604 -0.031744847 -0.020926544 -409.98542 0 384800 -409.98542 -409.98542 -0.0010360418 0.0007233424 -0.0052018793 0.0013704115 -409.98542 0 384900 -409.98542 -409.98542 -2.3027876e-05 -4.7722323e-05 -4.939528e-05 2.8033975e-05 -409.98542 0 384913 -409.98542 -409.98542 3.393167e-06 6.5714379e-07 1.7261629e-06 7.7961943e-06 -409.98542 0 Loop time of 0.711013 on 1 procs for 571 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.98539627 -409.985424152 -409.985424152 Force two-norm initial, final = 0.0918019 1.05249e-08 Force max component initial, final = 0.0699068 6.68178e-09 Final line search alpha, max atom move = 1 6.68178e-09 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61677 | 0.61677 | 0.61677 | 0.0 | 86.75 Neigh | 0.0092101 | 0.0092101 | 0.0092101 | 0.0 | 1.30 Comm | 0.020429 | 0.020429 | 0.020429 | 0.0 | 2.87 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.09 Other | | 0.06382 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 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 : 384913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384913 -410.00263 -410.00263 -10.145085 178.12068 -38.042403 -170.51353 -410.00263 0 385000 -410.00282 -410.00282 -2.280166 -2.5745621 -1.1347264 -3.1312094 -410.00282 0 385100 -410.00282 -410.00282 0.54779668 0.55997666 0.25986268 0.8235507 -410.00282 0 385200 -410.00282 -410.00282 0.040522252 -0.041539176 -0.040724466 0.2038304 -410.00282 0 385300 -410.00282 -410.00282 0.0066459963 0.0065509808 0.0039525983 0.0094344099 -410.00282 0 385329 -410.00282 -410.00282 0.0066380693 0.020240904 0.0079121841 -0.0082388802 -410.00282 0 Loop time of 0.52546 on 1 procs for 416 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 = -410.002631853 -410.002818959 -410.002818959 Force two-norm initial, final = 0.220872 2.02417e-05 Force max component initial, final = 0.152655 1.73448e-05 Final line search alpha, max atom move = 1 1.73448e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45119 | 0.45119 | 0.45119 | 0.0 | 85.87 Neigh | 0.012126 | 0.012126 | 0.012126 | 0.0 | 2.31 Comm | 0.015126 | 0.015126 | 0.015126 | 0.0 | 2.88 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.09 Other | | 0.04649 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 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 : 385329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385329 -410.03099 -410.03099 -14.385221 274.03943 -46.027077 -271.16802 -410.03099 0 385400 -410.03146 -410.03146 -1.9063845 0.33657548 -2.3086222 -3.7471069 -410.03146 0 385500 -410.03146 -410.03146 0.089571453 -0.54669248 -0.079455923 0.89486276 -410.03146 0 385600 -410.03146 -410.03146 -0.38473664 -0.36676739 0.01445048 -0.80189302 -410.03146 0 385700 -410.03146 -410.03146 -0.0010029759 0.0067020383 -0.0071959963 -0.0025149698 -410.03146 0 385800 -410.03146 -410.03146 -0.00063566318 -0.00062543087 -0.00069814383 -0.00058341484 -410.03146 0 385900 -410.03146 -410.03146 -4.0348195e-07 -3.5619224e-07 -3.0012724e-07 -5.5412637e-07 -410.03146 0 386000 -410.03146 -410.03146 -3.7217154e-09 -3.9311436e-09 -5.5757416e-09 -1.658261e-09 -410.03146 0 386100 -410.03146 -410.03146 8.8219776e-09 1.014177e-09 1.2938644e-08 1.2513111e-08 -410.03146 0 386129 -410.03146 -410.03146 1.1697396e-10 -1.0404749e-09 1.092827e-09 2.9856977e-10 -410.03146 0 Loop time of 0.963362 on 1 procs for 800 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.030988787 -410.031463178 -410.031463178 Force two-norm initial, final = 0.344099 1.86007e-12 Force max component initial, final = 0.234856 9.36606e-13 Final line search alpha, max atom move = 1 9.36606e-13 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82439 | 0.82439 | 0.82439 | 0.0 | 85.57 Neigh | 0.026244 | 0.026244 | 0.026244 | 0.0 | 2.72 Comm | 0.028137 | 0.028137 | 0.028137 | 0.0 | 2.92 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.09 Other | | 0.08357 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22808 ave 22808 max 22808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22808 Ave neighs/atom = 196.621 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 : 386129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386129 -410.0695 -410.0695 -22.108516 356.2546 -55.064186 -367.51596 -410.0695 0 386200 -410.07034 -410.07034 6.4131398 -18.59427 8.0533132 29.780377 -410.07034 0 386300 -410.07035 -410.07035 0.041412296 0.006227092 0.053845253 0.064164544 -410.07035 0 386400 -410.07035 -410.07035 -0.09423418 -0.12988126 0.012313355 -0.16513463 -410.07035 0 386500 -410.07035 -410.07035 0.0094856561 0.0051834905 0.023819861 -0.00054638355 -410.07035 0 386600 -410.07035 -410.07035 0.00051847958 0.00018121439 0.00045765764 0.00091656671 -410.07035 0 386700 -410.07035 -410.07035 2.3004027e-06 7.6739601e-06 -2.6580934e-06 1.8853414e-06 -410.07035 0 386800 -410.07035 -410.07035 6.6676807e-09 -1.3929091e-08 2.1638064e-08 1.2294069e-08 -410.07035 0 386848 -410.07035 -410.07035 -8.4798378e-11 3.2336317e-10 -6.1073385e-10 3.2975547e-11 -410.07035 0 Loop time of 0.873368 on 1 procs for 719 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.069495813 -410.07035364 -410.07035364 Force two-norm initial, final = 0.456365 1.55944e-12 Force max component initial, final = 0.314958 5.23418e-13 Final line search alpha, max atom move = 1 5.23418e-13 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74793 | 0.74793 | 0.74793 | 0.0 | 85.64 Neigh | 0.022599 | 0.022599 | 0.022599 | 0.0 | 2.59 Comm | 0.025565 | 0.025565 | 0.025565 | 0.0 | 2.93 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.09 Other | | 0.07637 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386848 -410.11602 -410.11602 -59.471894 379.96989 -78.961754 -479.42381 -410.11602 0 386900 -410.11735 -410.11735 -1.8123036 -3.2496045 6.6870264 -8.8743328 -410.11735 0 387000 -410.11737 -410.11737 -8.0716435 -11.73987 -11.533028 -0.94203265 -410.11737 0 387100 -410.11737 -410.11737 1.1816019 1.8143784 1.7059424 0.02448498 -410.11737 0 387200 -410.11737 -410.11737 -0.081917501 -0.06440907 -0.13328936 -0.048054076 -410.11737 0 387300 -410.11737 -410.11737 -0.0062141853 -0.10758761 0.24968301 -0.16073796 -410.11737 0 387400 -410.11737 -410.11737 -0.00026491377 0.0092459479 -0.032480516 0.022439827 -410.11737 0 387500 -410.11737 -410.11737 5.6032996e-05 8.9014484e-05 -0.00011563876 0.00019472326 -410.11737 0 387600 -410.11737 -410.11737 -7.0467224e-08 4.8453878e-07 -6.5046706e-07 -4.547339e-08 -410.11737 0 387700 -410.11737 -410.11737 2.6150871e-09 5.227938e-09 7.4635696e-09 -4.8462464e-09 -410.11737 0 387741 -410.11737 -410.11737 -2.6037007e-10 5.7983968e-09 -1.131188e-08 4.7323729e-09 -410.11737 0 Loop time of 1.13616 on 1 procs for 893 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.116021267 -410.117370779 -410.117370779 Force two-norm initial, final = 0.547714 1.23166e-11 Force max component initial, final = 0.410846 9.6941e-12 Final line search alpha, max atom move = 1 9.6941e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95287 | 0.95287 | 0.95287 | 0.0 | 83.87 Neigh | 0.050559 | 0.050559 | 0.050559 | 0.0 | 4.45 Comm | 0.033995 | 0.033995 | 0.033995 | 0.0 | 2.99 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.02 Modify | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.08 Other | | 0.09755 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 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 : 387741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387741 -410.1673 -410.1673 -156.2826 301.32792 -178.69233 -591.48338 -410.1673 0 387800 -410.1692 -410.1692 10.468524 27.666201 -19.204428 22.9438 -410.1692 0 387900 -410.16922 -410.16922 6.6845891 8.9532375 2.9568314 8.1436986 -410.16922 0 388000 -410.16922 -410.16922 0.37570334 0.13188929 0.38125644 0.61396429 -410.16922 0 388100 -410.16922 -410.16922 -0.037056332 -0.04261177 -0.02743249 -0.041124736 -410.16922 0 388200 -410.16922 -410.16922 -0.0056456154 -0.012755569 -0.12583753 0.12165625 -410.16922 0 388300 -410.16922 -410.16922 -0.018784787 -0.00081184778 -0.027247304 -0.02829521 -410.16922 0 388400 -410.16922 -410.16922 -0.0048595572 -0.010353914 -0.0055168229 0.0012920654 -410.16922 0 388500 -410.16922 -410.16922 -0.00032534708 -0.00036406707 -0.00034959554 -0.00026237863 -410.16922 0 388600 -410.16922 -410.16922 -3.6473854e-06 -2.1293898e-06 2.6779106e-06 -1.1490677e-05 -410.16922 0 388700 -410.16922 -410.16922 -1.4046924e-07 -1.1014047e-07 -1.6946386e-07 -1.4180338e-07 -410.16922 0 388800 -410.16922 -410.16922 -4.8108364e-08 -8.274577e-08 -3.9622489e-08 -2.1956834e-08 -410.16922 0 388900 -410.16922 -410.16922 -9.4141293e-09 -2.8000973e-09 -8.9272441e-09 -1.6515046e-08 -410.16922 0 388963 -410.16922 -410.16922 -2.3637693e-09 1.8651826e-09 9.8362635e-10 -9.9401168e-09 -410.16922 0 Loop time of 1.51143 on 1 procs for 1222 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.16730128 -410.169221249 -410.169221249 Force two-norm initial, final = 0.612743 8.78751e-12 Force max component initial, final = 0.506841 8.51864e-12 Final line search alpha, max atom move = 1 8.51864e-12 Iterations, force evaluations = 1222 2444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3072 | 1.3072 | 1.3072 | 0.0 | 86.49 Neigh | 0.025649 | 0.025649 | 0.025649 | 0.0 | 1.70 Comm | 0.043247 | 0.043247 | 0.043247 | 0.0 | 2.86 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.02 Modify | 0.0013089 | 0.0013089 | 0.0013089 | 0.0 | 0.09 Other | | 0.1337 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22824 ave 22824 max 22824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22824 Ave neighs/atom = 196.759 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 : 388963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388963 -410.22062 -410.22062 -195.10201 280.03852 -213.73506 -651.6095 -410.22062 0 389000 -410.22271 -410.22271 23.052901 -4.7954459 -8.9940804 82.948229 -410.22271 0 389100 -410.22287 -410.22287 10.159799 -0.89384501 -14.961436 46.334679 -410.22287 0 389200 -410.2229 -410.2229 4.4238572 0.64558382 -3.4088177 16.034805 -410.2229 0 389300 -410.22291 -410.22291 1.5129674 0.85753221 0.42884624 3.2525238 -410.22291 0 389400 -410.22291 -410.22291 1.2268786 0.54288256 -0.0018311399 3.1395843 -410.22291 0 389500 -410.22291 -410.22291 1.0235133 0.38859382 -0.14779507 2.8297412 -410.22291 0 389600 -410.22291 -410.22291 0.43068812 0.11318692 -0.18159358 1.360471 -410.22291 0 389700 -410.22291 -410.22291 0.36586082 0.49766796 0.72474967 -0.12483518 -410.22291 0 389723 -410.22291 -410.22291 0.06321208 0.048318861 0.043366395 0.097950983 -410.22291 0 Loop time of 1.19623 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 = -410.220616167 -410.222907054 -410.222907054 Force two-norm initial, final = 0.659437 0.000129358 Force max component initial, final = 0.55828 8.39308e-05 Final line search alpha, max atom move = 1 8.39308e-05 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8166 | 0.8166 | 0.8166 | 0.0 | 68.26 Neigh | 0.24925 | 0.24925 | 0.24925 | 0.0 | 20.84 Comm | 0.043935 | 0.043935 | 0.043935 | 0.0 | 3.67 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.07 Other | | 0.08547 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22621 ave 22621 max 22621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22621 Ave neighs/atom = 195.009 Neighbor list builds = 448 Dangerous builds = 422 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389723 -410.27272 -410.27272 -192.34129 274.41992 -203.96564 -647.47816 -410.27272 0 389800 -410.27483 -410.27483 33.605889 41.968948 65.791771 -6.9430535 -410.27483 0 389900 -410.27492 -410.27492 15.666185 18.499835 30.123913 -1.6251934 -410.27492 0 390000 -410.27495 -410.27495 11.317536 13.303924 21.720173 -1.0714896 -410.27495 0 390100 -410.27495 -410.27495 -2.5336679 -2.6879017 -4.0563004 -0.85680171 -410.27495 0 390200 -410.27495 -410.27495 -1.7811985 -1.8907795 -2.8720863 -0.58072964 -410.27495 0 390300 -410.27495 -410.27495 -0.64955656 -0.78157689 -1.3582292 0.19113643 -410.27495 0 390400 -410.27495 -410.27495 -1.4953671 -1.6570632 -2.6555523 -0.17348584 -410.27495 0 390500 -410.27495 -410.27495 -0.079983134 -0.084937265 -0.1304101 -0.024602037 -410.27495 0 390600 -410.27495 -410.27495 0.053410345 0.052077024 0.071065513 0.037088497 -410.27495 0 390700 -410.27495 -410.27495 0.0028039336 0.0055164189 0.010817167 -0.0079217849 -410.27495 0 390800 -410.27495 -410.27495 -0.0030071985 0.00017259926 -0.0048148031 -0.0043793917 -410.27495 0 390900 -410.27495 -410.27495 -9.4758086e-05 -0.0001543861 -0.00015502378 2.5135622e-05 -410.27495 0 391000 -410.27495 -410.27495 -8.8945082e-07 -9.0144031e-06 -3.3531194e-07 6.6813626e-06 -410.27495 0 391007 -410.27495 -410.27495 2.3696448e-07 -3.3436323e-07 1.4900375e-06 -4.4478082e-07 -410.27495 0 Loop time of 1.87395 on 1 procs for 1284 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.272722148 -410.274950196 -410.274950196 Force two-norm initial, final = 0.650817 3.30161e-09 Force max component initial, final = 0.554636 1.27634e-09 Final line search alpha, max atom move = 1 1.27634e-09 Iterations, force evaluations = 1284 2568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3662 | 1.3662 | 1.3662 | 0.0 | 72.90 Neigh | 0.29828 | 0.29828 | 0.29828 | 0.0 | 15.92 Comm | 0.065406 | 0.065406 | 0.065406 | 0.0 | 3.49 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.02 Modify | 0.001358 | 0.001358 | 0.001358 | 0.0 | 0.07 Other | | 0.1424 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22645 ave 22645 max 22645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22645 Ave neighs/atom = 195.216 Neighbor list builds = 535 Dangerous builds = 509 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391007 -410.3187 -410.3187 -160.07283 236.72191 -184.47862 -532.46179 -410.3187 0 391100 -410.32025 -410.32025 -11.771798 -5.8829259 3.2193519 -32.651819 -410.32025 0 391200 -410.32029 -410.32029 -7.8309756 -3.4793145 2.2484955 -22.262108 -410.32029 0 391300 -410.3203 -410.3203 -5.8823128 -3.9597976 -2.6396189 -11.047522 -410.3203 0 391400 -410.3203 -410.3203 -0.27116492 -0.15526801 -0.052853573 -0.60537318 -410.3203 0 391500 -410.3203 -410.3203 -0.92630445 -0.5297306 -0.17311803 -2.0760647 -410.3203 0 391600 -410.3203 -410.3203 -1.0329243 -0.64105709 -0.3173662 -2.1403496 -410.3203 0 391700 -410.3203 -410.3203 -0.23759641 -0.12859516 -0.026020205 -0.55817385 -410.3203 0 391800 -410.3203 -410.3203 0.36211595 0.24088008 0.15220239 0.69326539 -410.3203 0 391900 -410.3203 -410.3203 0.041063768 0.049008889 0.071429245 0.0027531707 -410.3203 0 392000 -410.3203 -410.3203 0.35656337 -0.20071333 1.016644 0.25375947 -410.3203 0 392100 -410.3203 -410.3203 0.004008439 0.0030122174 0.0080740006 0.00093909903 -410.3203 0 392200 -410.3203 -410.3203 -0.0033279513 0.0040871938 -0.0073473786 -0.006723669 -410.3203 0 392300 -410.3203 -410.3203 -0.0045169042 -0.0084865654 -0.002428198 -0.0026359492 -410.3203 0 392400 -410.3203 -410.3203 -0.010016854 -0.014230724 -0.0064778118 -0.009342027 -410.3203 0 392500 -410.3203 -410.3203 0.00017781444 0.00072322961 -0.00080366462 0.00061387834 -410.3203 0 392600 -410.3203 -410.3203 4.7234854e-05 2.5441405e-05 8.0259226e-05 3.6003931e-05 -410.3203 0 392700 -410.3203 -410.3203 5.6356994e-07 1.6260019e-06 5.064603e-07 -4.4175238e-07 -410.3203 0 392735 -410.3203 -410.3203 -4.1024394e-06 -4.4349586e-06 -7.2798545e-06 -5.9250523e-07 -410.3203 0 Loop time of 2.41393 on 1 procs for 1728 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.318697405 -410.320304947 -410.320304947 Force two-norm initial, final = 0.544627 7.3418e-09 Force max component initial, final = 0.456031 6.23488e-09 Final line search alpha, max atom move = 1 6.23488e-09 Iterations, force evaluations = 1728 3456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8586 | 1.8586 | 1.8586 | 0.0 | 76.99 Neigh | 0.27956 | 0.27956 | 0.27956 | 0.0 | 11.58 Comm | 0.079253 | 0.079253 | 0.079253 | 0.0 | 3.28 Output | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.02 Modify | 0.0019042 | 0.0019042 | 0.0019042 | 0.0 | 0.08 Other | | 0.1942 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22652 ave 22652 max 22652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22652 Ave neighs/atom = 195.276 Neighbor list builds = 474 Dangerous builds = 443 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392735 -410.35259 -410.35259 -109.79825 196.30672 -156.4919 -369.20956 -410.35259 0 392800 -410.35337 -410.35337 -28.656856 -36.048739 -40.454646 -9.4671831 -410.35337 0 392900 -410.3534 -410.3534 -12.763939 -16.332849 -18.751243 -3.2077248 -410.3534 0 393000 -410.3534 -410.3534 -4.658414 -7.7455219 -9.5644345 3.3347143 -410.3534 0 393100 -410.3534 -410.3534 -0.020983356 0.034799463 0.086645154 -0.18439468 -410.3534 0 393200 -410.3534 -410.3534 0.42644349 0.44576713 0.63016619 0.20339714 -410.3534 0 393300 -410.3534 -410.3534 0.18935666 0.39560921 -0.071444653 0.24390543 -410.3534 0 393400 -410.3534 -410.3534 0.0018623787 -0.023425417 0.009276206 0.019736347 -410.3534 0 393500 -410.3534 -410.3534 -7.612871e-06 -6.2851459e-06 -1.1635905e-05 -4.9175622e-06 -410.3534 0 393600 -410.3534 -410.3534 -6.6495639e-06 -3.9277204e-06 -8.4950973e-06 -7.5258739e-06 -410.3534 0 393675 -410.3534 -410.3534 2.8587321e-08 -1.0165263e-08 5.0046525e-08 4.5880702e-08 -410.3534 0 Loop time of 1.30416 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 = -410.352593716 -410.353403673 -410.353403673 Force two-norm initial, final = 0.397352 7.36449e-11 Force max component initial, final = 0.31617 4.28582e-11 Final line search alpha, max atom move = 1 4.28582e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99854 | 0.99854 | 0.99854 | 0.0 | 76.57 Neigh | 0.1581 | 0.1581 | 0.1581 | 0.0 | 12.12 Comm | 0.043375 | 0.043375 | 0.043375 | 0.0 | 3.33 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.08 Other | | 0.103 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 Neighbor list builds = 294 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393675 -410.36768 -410.36768 -65.839903 126.8542 -126.1693 -198.20461 -410.36768 0 393700 -410.36786 -410.36786 0.74017201 -5.2571664 1.6597255 5.817957 -410.36786 0 393800 -410.36788 -410.36788 0.11868458 -0.016649423 0.024293791 0.34840936 -410.36788 0 393900 -410.36788 -410.36788 0.198268 0.38236143 0.38203963 -0.16959705 -410.36788 0 394000 -410.36788 -410.36788 0.09413971 0.051523139 0.32268411 -0.091788123 -410.36788 0 394100 -410.36788 -410.36788 -0.0045987492 0.015029162 -0.025968821 -0.0028565881 -410.36788 0 394200 -410.36788 -410.36788 -0.00076729353 -0.00043521766 -0.0014482499 -0.00041841299 -410.36788 0 394266 -410.36788 -410.36788 -0.00011122966 -0.00012513536 -5.2897093e-05 -0.00015565652 -410.36788 0 Loop time of 0.734643 on 1 procs for 591 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.367677544 -410.367875308 -410.367875308 Force two-norm initial, final = 0.234284 1.77221e-07 Force max component initial, final = 0.169716 1.33288e-07 Final line search alpha, max atom move = 1 1.33288e-07 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6315 | 0.6315 | 0.6315 | 0.0 | 85.96 Neigh | 0.015784 | 0.015784 | 0.015784 | 0.0 | 2.15 Comm | 0.02139 | 0.02139 | 0.02139 | 0.0 | 2.91 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.09 Other | | 0.06515 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 394266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394266 -410.35987 -410.35987 -22.615171 17.840336 -91.571907 5.8860575 -410.35987 0 394300 -410.35991 -410.35991 -8.2206491 -5.563798 -9.1811457 -9.9170035 -410.35991 0 394400 -410.35992 -410.35992 -0.046957412 -0.51968117 0.35859023 0.020218695 -410.35992 0 394500 -410.35992 -410.35992 -0.31710818 -0.298848 0.089506445 -0.74198297 -410.35992 0 394600 -410.35992 -410.35992 0.018286443 0.034822469 0.10285026 -0.082813399 -410.35992 0 394700 -410.35992 -410.35992 -0.0016848702 -0.013026163 0.019610613 -0.01163906 -410.35992 0 394800 -410.35992 -410.35992 -5.048344e-05 -0.00022215685 -0.00029597927 0.0003666858 -410.35992 0 394809 -410.35992 -410.35992 -0.0010883126 -0.0031182652 -0.0017512488 0.0016045762 -410.35992 0 Loop time of 0.645579 on 1 procs for 543 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.35986561 -410.359915461 -410.359915461 Force two-norm initial, final = 0.085622 3.41561e-06 Force max component initial, final = 0.0784058 2.6698e-06 Final line search alpha, max atom move = 1 2.6698e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56353 | 0.56353 | 0.56353 | 0.0 | 87.29 Neigh | 0.0062327 | 0.0062327 | 0.0062327 | 0.0 | 0.97 Comm | 0.018182 | 0.018182 | 0.018182 | 0.0 | 2.82 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.09 Other | | 0.05695 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 394809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394809 -410.32969 -410.32969 47.78721 -82.440753 -53.292966 279.09535 -410.32969 0 394900 -410.33026 -410.33026 -0.11683639 3.0712782 -0.3411886 -3.0805988 -410.33026 0 395000 -410.33026 -410.33026 1.4898289 0.83082706 2.0297028 1.6089568 -410.33026 0 395100 -410.33026 -410.33026 1.1199187 0.49118136 1.20951 1.6590646 -410.33026 0 395200 -410.33026 -410.33026 0.036693169 -0.27995651 0.060158774 0.32987724 -410.33026 0 395300 -410.33026 -410.33026 0.020258139 -0.012848 0.01752347 0.056098946 -410.33026 0 395370 -410.33026 -410.33026 0.0079042548 0.012807324 0.011355118 -0.00044967705 -410.33026 0 Loop time of 0.728445 on 1 procs for 561 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.329687411 -410.330258663 -410.330258663 Force two-norm initial, final = 0.272026 2.95907e-05 Force max component initial, final = 0.238963 1.09671e-05 Final line search alpha, max atom move = 1 1.09671e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61857 | 0.61857 | 0.61857 | 0.0 | 84.92 Neigh | 0.024179 | 0.024179 | 0.024179 | 0.0 | 3.32 Comm | 0.021288 | 0.021288 | 0.021288 | 0.0 | 2.92 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.08 Other | | 0.06369 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395370 -410.28057 -410.28057 120.81879 -181.70445 -6.2202967 550.38111 -410.28057 0 395400 -410.28217 -410.28217 23.392349 -15.021082 -1.1286205 86.326751 -410.28217 0 395500 -410.28226 -410.28226 2.0967937 4.4994087 8.1900045 -6.399032 -410.28226 0 395600 -410.28226 -410.28226 -0.30481795 -0.16353544 -0.18630203 -0.56461638 -410.28226 0 395700 -410.28226 -410.28226 -0.34702757 -0.48855993 -0.63053857 0.078015796 -410.28226 0 395800 -410.28226 -410.28226 -0.92999249 -1.1992721 -1.2373246 -0.35338083 -410.28226 0 395900 -410.28226 -410.28226 0.027060015 -0.0090493193 -0.0069138566 0.097143222 -410.28226 0 396000 -410.28226 -410.28226 0.0050148406 0.0034803191 0.0044353101 0.0071288926 -410.28226 0 396100 -410.28226 -410.28226 0.020536267 0.012430548 -0.014144967 0.063323219 -410.28226 0 396200 -410.28226 -410.28226 -0.0011905836 -0.00044678789 -0.0017778946 -0.0013470683 -410.28226 0 396300 -410.28226 -410.28226 1.4522466e-06 1.4172809e-06 6.3440153e-07 2.3050573e-06 -410.28226 0 396395 -410.28226 -410.28226 -2.7125096e-07 5.2157579e-07 -1.2848455e-06 -5.0483137e-08 -410.28226 0 Loop time of 1.25686 on 1 procs for 1025 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.280570807 -410.282261737 -410.282261737 Force two-norm initial, final = 0.523353 1.19606e-09 Force max component initial, final = 0.47126 1.10022e-09 Final line search alpha, max atom move = 1 1.10022e-09 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0764 | 1.0764 | 1.0764 | 0.0 | 85.65 Neigh | 0.032539 | 0.032539 | 0.032539 | 0.0 | 2.59 Comm | 0.036502 | 0.036502 | 0.036502 | 0.0 | 2.90 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.02 Modify | 0.0010505 | 0.0010505 | 0.0010505 | 0.0 | 0.08 Other | | 0.1101 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 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 : 396395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396395 -410.21757 -410.21757 195.82306 -203.66478 29.652043 761.48193 -410.21757 0 396400 -410.21974 -410.21974 -197.00587 -131.43891 -486.47232 26.893631 -410.21974 0 396500 -410.2205 -410.2205 0.3185239 5.5154978 -2.6921018 -1.8678243 -410.2205 0 396600 -410.22051 -410.22051 0.93111028 2.6740067 -0.67789763 0.79722172 -410.22051 0 396700 -410.22051 -410.22051 -0.20000434 -0.51590633 0.31088842 -0.39499511 -410.22051 0 396800 -410.22051 -410.22051 -0.045257375 -0.17807167 0.030400294 0.011899255 -410.22051 0 396900 -410.22051 -410.22051 0.0071993241 0.0080273467 0.0072750313 0.0062955944 -410.22051 0 397000 -410.22051 -410.22051 2.3372413e-07 -2.6010446e-10 -1.4333404e-06 2.1347729e-06 -410.22051 0 397100 -410.22051 -410.22051 6.5327893e-09 1.6770376e-08 3.4433339e-09 -6.153418e-10 -410.22051 0 397200 -410.22051 -410.22051 2.010253e-09 -1.699641e-09 6.8500975e-09 8.8030251e-10 -410.22051 0 397201 -410.22051 -410.22051 -2.104238e-09 -2.4330341e-09 -2.4772088e-09 -1.4024712e-09 -410.22051 0 Loop time of 1.0362 on 1 procs for 806 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.217566305 -410.220506066 -410.220506066 Force two-norm initial, final = 0.710176 4.13502e-12 Force max component initial, final = 0.652088 2.12158e-12 Final line search alpha, max atom move = 1 2.12158e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88657 | 0.88657 | 0.88657 | 0.0 | 85.56 Neigh | 0.025004 | 0.025004 | 0.025004 | 0.0 | 2.41 Comm | 0.030219 | 0.030219 | 0.030219 | 0.0 | 2.92 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.00086665 | 0.00086665 | 0.00086665 | 0.0 | 0.08 Other | | 0.09334 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22772 ave 22772 max 22772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22772 Ave neighs/atom = 196.31 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 : 397201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397201 -410.14758 -410.14758 235.60325 -224.58748 47.401287 883.99595 -410.14758 0 397300 -410.15139 -410.15139 16.947503 -9.9227432 46.578043 14.187211 -410.15139 0 397400 -410.1514 -410.1514 0.90319399 3.0573314 -0.73649858 0.38874916 -410.1514 0 397500 -410.1514 -410.1514 -0.038105842 0.12690066 -0.10965296 -0.13156522 -410.1514 0 397600 -410.1514 -410.1514 -0.0067190543 -0.021861221 0.013172136 -0.011468078 -410.1514 0 397636 -410.1514 -410.1514 -0.00011001832 0.00018056847 0.00030523159 -0.00081585503 -410.1514 0 Loop time of 0.562056 on 1 procs for 435 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.147579516 -410.151398514 -410.151398514 Force two-norm initial, final = 0.821265 1.29679e-06 Force max component initial, final = 0.757134 6.9866e-07 Final line search alpha, max atom move = 1 6.9866e-07 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4607 | 0.4607 | 0.4607 | 0.0 | 81.97 Neigh | 0.03541 | 0.03541 | 0.03541 | 0.0 | 6.30 Comm | 0.017514 | 0.017514 | 0.017514 | 0.0 | 3.12 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.08 Other | | 0.04789 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 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 : 397636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397636 -410.07569 -410.07569 213.09774 -321.03617 31.988135 928.34125 -410.07569 0 397700 -410.07963 -410.07963 17.00432 25.440146 -1.0201184 26.592933 -410.07963 0 397800 -410.0797 -410.0797 4.282263 1.0299417 3.6065618 8.2102854 -410.0797 0 397900 -410.0797 -410.0797 -0.093755089 -0.087047011 -0.20123994 0.0070216862 -410.0797 0 398000 -410.0797 -410.0797 0.0061784956 -0.020247126 -0.0071802503 0.045962863 -410.0797 0 398100 -410.0797 -410.0797 -8.182252e-05 -0.00010752079 -0.00019583843 5.7891658e-05 -410.0797 0 398131 -410.0797 -410.0797 2.1977347e-05 2.6391178e-06 3.0145537e-05 3.3147388e-05 -410.0797 0 Loop time of 0.659075 on 1 procs for 495 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.075685235 -410.079704704 -410.079704704 Force two-norm initial, final = 0.880076 9.19533e-08 Force max component initial, final = 0.795286 2.83909e-08 Final line search alpha, max atom move = 1 2.83909e-08 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55356 | 0.55356 | 0.55356 | 0.0 | 83.99 Neigh | 0.028018 | 0.028018 | 0.028018 | 0.0 | 4.25 Comm | 0.019548 | 0.019548 | 0.019548 | 0.0 | 2.97 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.09 Other | | 0.05724 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22992 ave 22992 max 22992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22992 Ave neighs/atom = 198.207 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 : 398131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398131 -410.00571 -410.00571 206.19544 -317.16117 17.885324 917.86216 -410.00571 0 398200 -410.00942 -410.00942 -4.092415 -5.7127177 -14.730428 8.1659005 -410.00942 0 398300 -410.00948 -410.00948 -0.12283703 1.4254175 -1.6792705 -0.1146581 -410.00948 0 398400 -410.00948 -410.00948 -1.7585826 -2.0887111 -0.82376755 -2.3632691 -410.00948 0 398500 -410.00948 -410.00948 -0.48870922 0.66310285 -0.14260534 -1.9866252 -410.00948 0 398600 -410.00948 -410.00948 0.20121933 0.42958027 0.030883654 0.14319407 -410.00948 0 398700 -410.00948 -410.00948 0.0318191 0.042493234 0.064143519 -0.011179453 -410.00948 0 398800 -410.00948 -410.00948 0.0026634176 -0.0077000927 0.010733837 0.0049565088 -410.00948 0 398900 -410.00948 -410.00948 -3.0836862e-05 0.00022194473 -7.2641864e-05 -0.00024181345 -410.00948 0 399000 -410.00948 -410.00948 -5.7067044e-08 -3.0822802e-07 -3.0354854e-07 4.4057543e-07 -410.00948 0 399100 -410.00948 -410.00948 -2.3327443e-08 -2.819673e-08 -1.8133536e-08 -2.3652063e-08 -410.00948 0 399200 -410.00948 -410.00948 -2.6794191e-10 5.3404003e-09 5.0372894e-09 -1.1181515e-08 -410.00948 0 399300 -410.00948 -410.00948 -6.3002058e-09 -5.8940331e-09 -7.307386e-09 -5.6991982e-09 -410.00948 0 399400 -410.00948 -410.00948 -2.4939073e-09 4.2623429e-10 -7.0532351e-10 -7.2026328e-09 -410.00948 0 399411 -410.00948 -410.00948 4.0401375e-10 2.5077622e-09 1.8179363e-09 -3.1136572e-09 -410.00948 0 Loop time of 1.66145 on 1 procs for 1280 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.005713282 -410.009483073 -410.009483073 Force two-norm initial, final = 0.868564 4.05266e-12 Force max component initial, final = 0.786469 2.66743e-12 Final line search alpha, max atom move = 1 2.66743e-12 Iterations, force evaluations = 1280 2560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4321 | 1.4321 | 1.4321 | 0.0 | 86.19 Neigh | 0.029711 | 0.029711 | 0.029711 | 0.0 | 1.79 Comm | 0.049406 | 0.049406 | 0.049406 | 0.0 | 2.97 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.02 Modify | 0.0014229 | 0.0014229 | 0.0014229 | 0.0 | 0.09 Other | | 0.1485 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23020 ave 23020 max 23020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23020 Ave neighs/atom = 198.448 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 : 399411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399411 -409.94137 -409.94137 148.66336 -351.32182 -18.890414 816.2023 -409.94137 0 399500 -409.94438 -409.94438 -11.197167 -19.479152 16.870089 -30.982437 -409.94438 0 399600 -409.94439 -409.94439 -1.0640266 0.41126512 0.10004062 -3.7033854 -409.94439 0 399700 -409.94439 -409.94439 2.9384495 2.2644115 5.1515818 1.3993553 -409.94439 0 399800 -409.94439 -409.94439 0.20825364 -0.14102958 0.091471454 0.67431906 -409.94439 0 399900 -409.94439 -409.94439 -0.0011338221 -0.0056742983 0.0034717409 -0.0011989088 -409.94439 0 400000 -409.94439 -409.94439 -0.018361851 -0.029580058 -0.022342472 -0.0031630236 -409.94439 0 400079 -409.94439 -409.94439 -0.00028811605 0.0017416234 -0.0013988854 -0.0012070861 -409.94439 0 Loop time of 0.874973 on 1 procs for 668 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.941374019 -409.944392882 -409.944392882 Force two-norm initial, final = 0.79397 2.29246e-06 Force max component initial, final = 0.6995 1.4932e-06 Final line search alpha, max atom move = 1 1.4932e-06 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73708 | 0.73708 | 0.73708 | 0.0 | 84.24 Neigh | 0.033925 | 0.033925 | 0.033925 | 0.0 | 3.88 Comm | 0.026174 | 0.026174 | 0.026174 | 0.0 | 2.99 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.08 Other | | 0.07696 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23016 ave 23016 max 23016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23016 Ave neighs/atom = 198.414 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 : 400079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400079 -409.88469 -409.88469 102.93084 -328.16981 -43.741354 680.70367 -409.88469 0 400100 -409.88673 -409.88673 -8.5772774 -73.005075 77.121199 -29.847956 -409.88673 0 400200 -409.88689 -409.88689 5.2804535 -1.4788961 10.146276 7.1739811 -409.88689 0 400300 -409.88689 -409.88689 0.06592642 0.49784594 -1.1062395 0.80617286 -409.88689 0 400400 -409.88689 -409.88689 -0.053468731 0.023808105 -0.072980444 -0.11123385 -409.88689 0 400459 -409.88689 -409.88689 -0.0070168741 -0.016052264 -0.0032625851 -0.0017357727 -409.88689 0 Loop time of 0.513052 on 1 procs for 380 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.884687546 -409.886890057 -409.886890057 Force two-norm initial, final = 0.6768 1.97268e-05 Force max component initial, final = 0.583464 1.37637e-05 Final line search alpha, max atom move = 1 1.37637e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42268 | 0.42268 | 0.42268 | 0.0 | 82.39 Neigh | 0.029481 | 0.029481 | 0.029481 | 0.0 | 5.75 Comm | 0.015663 | 0.015663 | 0.015663 | 0.0 | 3.05 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.08 Other | | 0.04473 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 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 : 400459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400459 -409.8374 -409.8374 71.777236 -276.85465 -49.998933 542.18529 -409.8374 0 400500 -409.8388 -409.8388 -0.063047729 1.0073511 3.6713367 -4.867831 -409.8388 0 400600 -409.83884 -409.83884 0.78168647 1.6247235 0.78951083 -0.06917491 -409.83884 0 400700 -409.83884 -409.83884 1.4452563 2.1453188 1.3790241 0.81142612 -409.83884 0 400800 -409.83884 -409.83884 0.64157213 0.53254631 0.70358609 0.688584 -409.83884 0 400900 -409.83884 -409.83884 0.040075392 -0.024049498 0.038439844 0.10583583 -409.83884 0 401000 -409.83884 -409.83884 -0.019542387 -0.017381404 -0.034576383 -0.006669375 -409.83884 0 401100 -409.83884 -409.83884 -0.0070248915 -0.00020095613 -0.010741611 -0.010132108 -409.83884 0 401200 -409.83884 -409.83884 -3.5201815e-06 1.2806104e-05 -1.9507994e-05 -3.8586548e-06 -409.83884 0 401300 -409.83884 -409.83884 9.4317835e-10 -8.8427558e-09 1.183995e-09 1.0488296e-08 -409.83884 0 401400 -409.83884 -409.83884 -1.702178e-10 -4.5962483e-10 8.5426218e-10 -9.0529074e-10 -409.83884 0 Loop time of 1.15415 on 1 procs for 941 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.837399683 -409.838840918 -409.838840918 Force two-norm initial, final = 0.546838 2.00499e-12 Force max component initial, final = 0.464791 7.75953e-13 Final line search alpha, max atom move = 1 7.75953e-13 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0012 | 1.0012 | 1.0012 | 0.0 | 86.74 Neigh | 0.015911 | 0.015911 | 0.015911 | 0.0 | 1.38 Comm | 0.033557 | 0.033557 | 0.033557 | 0.0 | 2.91 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00097847 | 0.00097847 | 0.00097847 | 0.0 | 0.08 Other | | 0.1024 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22988 ave 22988 max 22988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22988 Ave neighs/atom = 198.172 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401400 -409.80095 -409.80095 36.412873 -218.03461 -59.467435 386.74067 -409.80095 0 401500 -409.80175 -409.80175 0.45640901 0.54294265 0.41767398 0.40861041 -409.80175 0 401600 -409.80175 -409.80175 0.73499579 0.85241265 0.67821818 0.67435655 -409.80175 0 401700 -409.80175 -409.80175 -0.031058212 -0.080229181 0.012584011 -0.025529466 -409.80175 0 401800 -409.80175 -409.80175 0.04855896 0.079858972 0.069194639 -0.0033767294 -409.80175 0 401900 -409.80175 -409.80175 9.3861683e-05 -0.00066599873 -0.00056610819 0.001513692 -409.80175 0 401999 -409.80175 -409.80175 -2.0025508e-08 1.9357203e-05 8.6607433e-06 -2.8078023e-05 -409.80175 0 Loop time of 0.740936 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 = -409.800953097 -409.801748906 -409.801748906 Force two-norm initial, final = 0.401847 3.86994e-08 Force max component initial, final = 0.331565 2.40695e-08 Final line search alpha, max atom move = 1 2.40695e-08 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64049 | 0.64049 | 0.64049 | 0.0 | 86.44 Neigh | 0.012712 | 0.012712 | 0.012712 | 0.0 | 1.72 Comm | 0.021343 | 0.021343 | 0.021343 | 0.0 | 2.88 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.08 Other | | 0.06566 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22984 ave 22984 max 22984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22984 Ave neighs/atom = 198.138 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401999 -409.77628 -409.77628 19.747985 -137.41213 -55.266404 251.92249 -409.77628 0 402000 -409.77631 -409.77631 -32.837586 -43.581046 -20.781759 -34.149953 -409.77631 0 402100 -409.77664 -409.77664 -0.2452763 -0.38213558 -0.37259515 0.018901837 -409.77664 0 402200 -409.77664 -409.77664 0.14076307 0.2481866 0.30193894 -0.12783633 -409.77664 0 402300 -409.77664 -409.77664 0.0025024724 -0.019901897 0.03902811 -0.011618795 -409.77664 0 402400 -409.77664 -409.77664 0.0020228076 0.0021239475 0.0024285671 0.0015159081 -409.77664 0 402500 -409.77664 -409.77664 1.4274223e-05 1.8960825e-05 1.1046781e-05 1.2815063e-05 -409.77664 0 402600 -409.77664 -409.77664 5.2193248e-07 6.2645674e-07 5.1016843e-07 4.2917227e-07 -409.77664 0 402659 -409.77664 -409.77664 -4.2247668e-09 -1.0708927e-07 9.6896351e-08 -2.481379e-09 -409.77664 0 Loop time of 0.823041 on 1 procs for 660 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.776284387 -409.77663546 -409.77663546 Force two-norm initial, final = 0.262743 1.27911e-10 Force max component initial, final = 0.215994 9.18262e-11 Final line search alpha, max atom move = 1 9.18262e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7112 | 0.7112 | 0.7112 | 0.0 | 86.41 Neigh | 0.013176 | 0.013176 | 0.013176 | 0.0 | 1.60 Comm | 0.023992 | 0.023992 | 0.023992 | 0.0 | 2.92 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.09 Other | | 0.07375 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22968 ave 22968 max 22968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22968 Ave neighs/atom = 198 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 : 402659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402659 -409.76387 -409.76387 6.6915149 -51.330333 -47.850809 119.25569 -409.76387 0 402700 -409.76395 -409.76395 0.52183586 -0.1039013 4.5999761 -2.9305672 -409.76395 0 402800 -409.76395 -409.76395 -0.31437405 -0.23401862 -0.039884904 -0.66921861 -409.76395 0 402900 -409.76395 -409.76395 -0.24695897 -0.41053172 0.10784801 -0.43819321 -409.76395 0 403000 -409.76395 -409.76395 0.027204713 0.015595804 0.035757055 0.030261279 -409.76395 0 403100 -409.76395 -409.76395 -1.4891234e-06 -8.5012409e-05 4.4819277e-05 3.5725762e-05 -409.76395 0 403170 -409.76395 -409.76395 -3.9059327e-06 -3.9205014e-06 -3.8700242e-06 -3.9272724e-06 -409.76395 0 Loop time of 0.619404 on 1 procs for 511 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.763866724 -409.763953707 -409.763953707 Force two-norm initial, final = 0.125099 5.87144e-09 Force max component initial, final = 0.102252 3.36718e-09 Final line search alpha, max atom move = 1 3.36718e-09 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53809 | 0.53809 | 0.53809 | 0.0 | 86.87 Neigh | 0.0069051 | 0.0069051 | 0.0069051 | 0.0 | 1.11 Comm | 0.017733 | 0.017733 | 0.017733 | 0.0 | 2.86 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.08 Other | | 0.05603 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22964 ave 22964 max 22964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22964 Ave neighs/atom = 197.966 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 : 403170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403170 -409.76391 -409.76391 -6.8875618 35.327243 -41.134702 -14.855227 -409.76391 0 403200 -409.76392 -409.76392 0.17333121 0.18272071 0.41404387 -0.076770966 -409.76392 0 403300 -409.76392 -409.76392 0.10550349 0.16129051 0.08210372 0.073116239 -409.76392 0 403361 -409.76392 -409.76392 -0.0083003434 0.0034196657 -0.0072585217 -0.021062174 -409.76392 0 Loop time of 0.23351 on 1 procs for 191 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 = -409.763913897 -409.763921458 -409.763921458 Force two-norm initial, final = 0.0494314 2.39184e-05 Force max component initial, final = 0.0352701 1.80593e-05 Final line search alpha, max atom move = 1 1.80593e-05 Iterations, force evaluations = 191 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20294 | 0.20294 | 0.20294 | 0.0 | 86.91 Neigh | 0.0027969 | 0.0027969 | 0.0027969 | 0.0 | 1.20 Comm | 0.0066307 | 0.0066307 | 0.0066307 | 0.0 | 2.84 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.02 Modify | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.09 Other | | 0.02091 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22940 ave 22940 max 22940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22940 Ave neighs/atom = 197.759 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 : 403361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403361 -409.77645 -409.77645 -19.433421 122.05852 -34.407855 -145.95093 -409.77645 0 403400 -409.77656 -409.77656 -1.6729226 -1.3767093 6.0572346 -9.699293 -409.77656 0 403500 -409.77657 -409.77657 0.48588613 1.603765 0.26259829 -0.40870489 -409.77657 0 403600 -409.77657 -409.77657 0.33899893 0.17525716 0.92564177 -0.083902137 -409.77657 0 403700 -409.77657 -409.77657 0.0021457005 0.003518219 0.0011516585 0.0017672239 -409.77657 0 403800 -409.77657 -409.77657 -0.00015732611 -0.00019436965 -0.00012915912 -0.00014844955 -409.77657 0 403900 -409.77657 -409.77657 1.0563446e-07 1.6670722e-07 2.6729687e-07 -1.1710073e-07 -409.77657 0 403947 -409.77657 -409.77657 -4.1110025e-09 -7.850124e-09 5.8283746e-10 -5.065721e-09 -409.77657 0 Loop time of 0.69871 on 1 procs for 586 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.776450618 -409.776566444 -409.776566444 Force two-norm initial, final = 0.171329 1.33611e-11 Force max component initial, final = 0.125142 6.73014e-12 Final line search alpha, max atom move = 1 6.73014e-12 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61111 | 0.61111 | 0.61111 | 0.0 | 87.46 Neigh | 0.00439 | 0.00439 | 0.00439 | 0.0 | 0.63 Comm | 0.0198 | 0.0198 | 0.0198 | 0.0 | 2.83 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.09 Other | | 0.06262 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22936 ave 22936 max 22936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22936 Ave neighs/atom = 197.724 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403947 -409.80133 -409.80133 -29.497021 208.443 -27.10511 -269.82896 -409.80133 0 404000 -409.80172 -409.80172 -2.5054198 1.5841117 -3.5627685 -5.5376025 -409.80172 0 404100 -409.80172 -409.80172 -0.21190726 -0.35785535 0.077107397 -0.35497381 -409.80172 0 404200 -409.80173 -409.80173 0.13819709 -0.091996902 0.36702531 0.13956287 -409.80173 0 404300 -409.80173 -409.80173 -0.0059892296 -0.059119958 0.080558183 -0.039405914 -409.80173 0 404400 -409.80173 -409.80173 -0.0022239925 -0.0013719576 -0.0041394616 -0.0011605584 -409.80173 0 404500 -409.80173 -409.80173 -5.8139182e-05 -8.0859999e-05 -3.0482342e-05 -6.3075205e-05 -409.80173 0 404529 -409.80173 -409.80173 3.0006241e-05 3.3236626e-05 2.2526606e-05 3.425549e-05 -409.80173 0 Loop time of 0.67442 on 1 procs for 582 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.801325499 -409.801725012 -409.801725012 Force two-norm initial, final = 0.304176 4.53055e-08 Force max component initial, final = 0.231352 2.93729e-08 Final line search alpha, max atom move = 1 2.93729e-08 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58685 | 0.58685 | 0.58685 | 0.0 | 87.02 Neigh | 0.0080404 | 0.0080404 | 0.0080404 | 0.0 | 1.19 Comm | 0.019413 | 0.019413 | 0.019413 | 0.0 | 2.88 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.09 Other | | 0.0594 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22940 ave 22940 max 22940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22940 Ave neighs/atom = 197.759 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404529 -409.83817 -409.83817 -35.571369 294.12659 -18.664855 -382.17584 -409.83817 0 404600 -409.83899 -409.83899 -16.023819 -13.804827 -15.459031 -18.807599 -409.83899 0 404700 -409.839 -409.839 2.5829648 -0.13308711 -0.20842073 8.0904023 -409.839 0 404800 -409.839 -409.839 -0.90514211 -1.0012086 -0.96554506 -0.74867264 -409.839 0 404900 -409.839 -409.839 -0.017546277 -0.016584778 -0.050995631 0.014941578 -409.839 0 405000 -409.839 -409.839 0.039443977 0.12138607 -0.012265871 0.0092117288 -409.839 0 405100 -409.839 -409.839 0.0029813929 0.010427715 -0.01202692 0.010543384 -409.839 0 405200 -409.839 -409.839 0.00068063036 0.00096909499 0.00038684116 0.00068595492 -409.839 0 405300 -409.839 -409.839 -6.0085725e-07 -5.696296e-07 -5.3453156e-07 -6.9841059e-07 -409.839 0 405400 -409.839 -409.839 -2.8245893e-09 1.5572534e-08 -1.3390935e-08 -1.0655367e-08 -409.839 0 405444 -409.839 -409.839 -1.9285039e-10 -2.5095443e-09 1.4350685e-09 4.9592466e-10 -409.839 0 Loop time of 1.21858 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 = -409.838174034 -409.839004719 -409.839004719 Force two-norm initial, final = 0.429766 2.8547e-12 Force max component initial, final = 0.327663 2.15104e-12 Final line search alpha, max atom move = 1 2.15104e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99476 | 0.99476 | 0.99476 | 0.0 | 81.63 Neigh | 0.077802 | 0.077802 | 0.077802 | 0.0 | 6.38 Comm | 0.038184 | 0.038184 | 0.038184 | 0.0 | 3.13 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.02 Modify | 0.0010104 | 0.0010104 | 0.0010104 | 0.0 | 0.08 Other | | 0.1066 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22924 ave 22924 max 22924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22924 Ave neighs/atom = 197.621 Neighbor list builds = 132 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405444 -409.88634 -409.88634 -40.906121 372.20159 -9.636071 -485.28388 -409.88634 0 405500 -409.88766 -409.88766 -31.913575 -39.537722 -46.173811 -10.029192 -409.88766 0 405600 -409.8877 -409.8877 -13.668722 -19.683426 -16.899481 -4.4232592 -409.8877 0 405700 -409.88771 -409.88771 1.7033634 1.1024816 0.56140623 3.4462022 -409.88771 0 405800 -409.88771 -409.88771 0.24774261 0.27252807 0.2928425 0.17785724 -409.88771 0 405900 -409.88771 -409.88771 -0.69043329 -0.24315346 -1.0324568 -0.79568957 -409.88771 0 406000 -409.88771 -409.88771 -0.050800891 -0.13188024 0.0060478492 -0.026570279 -409.88771 0 406100 -409.88771 -409.88771 0.057099431 0.064127009 0.03561783 0.071553453 -409.88771 0 406200 -409.88771 -409.88771 -0.00029036658 0.0018915688 0.0037298559 -0.0064925244 -409.88771 0 406300 -409.88771 -409.88771 5.184692e-06 4.5212469e-06 6.4389087e-06 4.5939204e-06 -409.88771 0 406400 -409.88771 -409.88771 -8.5429747e-08 -9.0620918e-08 -8.3567627e-08 -8.2100697e-08 -409.88771 0 406500 -409.88771 -409.88771 -3.9591653e-09 -4.7577021e-09 -4.0162798e-09 -3.103514e-09 -409.88771 0 406516 -409.88771 -409.88771 -1.2446785e-10 -1.0737496e-09 7.2208822e-10 -2.1742154e-11 -409.88771 0 Loop time of 1.4855 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 = energy tolerance Energy initial, next-to-last, final = -409.886340861 -409.88771021 -409.88771021 Force two-norm initial, final = 0.544998 2.40923e-12 Force max component initial, final = 0.416037 9.20241e-13 Final line search alpha, max atom move = 1 9.20241e-13 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1626 | 1.1626 | 1.1626 | 0.0 | 78.26 Neigh | 0.14953 | 0.14953 | 0.14953 | 0.0 | 10.07 Comm | 0.04855 | 0.04855 | 0.04855 | 0.0 | 3.27 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.02 Modify | 0.0012043 | 0.0012043 | 0.0012043 | 0.0 | 0.08 Other | | 0.1234 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22956 ave 22956 max 22956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22956 Ave neighs/atom = 197.897 Neighbor list builds = 256 Dangerous builds = 211 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406516 -409.9443 -409.9443 -69.337011 406.94643 -5.4182459 -609.53922 -409.9443 0 406600 -409.94636 -409.94636 28.314707 19.347801 -8.9025432 74.498864 -409.94636 0 406700 -409.94637 -409.94637 1.4335179 -3.3648966 0.65981261 7.0056377 -409.94637 0 406800 -409.94637 -409.94637 0.29966054 0.37217922 0.4862399 0.040562516 -409.94637 0 406900 -409.94637 -409.94637 0.0035957308 -0.1810442 -0.09757322 0.28940461 -409.94637 0 407000 -409.94637 -409.94637 -0.0012349125 -0.0029909072 -0.0088131813 0.008099351 -409.94637 0 407100 -409.94637 -409.94637 -2.9532929e-06 -2.7998592e-05 -1.1566954e-05 3.0705667e-05 -409.94637 0 407200 -409.94637 -409.94637 -3.4095337e-06 -8.2407569e-06 -5.136998e-06 3.1491539e-06 -409.94637 0 407300 -409.94637 -409.94637 9.9461161e-09 5.9779194e-08 -1.4705924e-10 -2.9793787e-08 -409.94637 0 407400 -409.94637 -409.94637 -1.0343393e-08 -7.7683684e-09 -1.6110054e-08 -7.1517569e-09 -409.94637 0 407403 -409.94637 -409.94637 -1.6560721e-09 -1.635899e-09 -9.9015248e-10 -2.3421649e-09 -409.94637 0 Loop time of 1.12556 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 = -409.94429586 -409.946373105 -409.946373105 Force two-norm initial, final = 0.65324 3.2618e-12 Force max component initial, final = 0.522523 2.00817e-12 Final line search alpha, max atom move = 1 2.00817e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9541 | 0.9541 | 0.9541 | 0.0 | 84.77 Neigh | 0.036173 | 0.036173 | 0.036173 | 0.0 | 3.21 Comm | 0.033514 | 0.033514 | 0.033514 | 0.0 | 2.98 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.02 Modify | 0.0010564 | 0.0010564 | 0.0010564 | 0.0 | 0.09 Other | | 0.1005 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22980 ave 22980 max 22980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22980 Ave neighs/atom = 198.103 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 : 407403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407403 -410.00988 -410.00988 -106.88999 405.11035 -7.9490338 -717.8313 -410.00988 0 407500 -410.0126 -410.0126 1.2103941 -18.053157 2.461811 19.222529 -410.0126 0 407600 -410.01264 -410.01264 -9.8989221 -13.521324 -17.562235 1.3867922 -410.01264 0 407700 -410.01265 -410.01265 -0.21826278 -3.321115 -1.6845819 4.3509086 -410.01265 0 407800 -410.01265 -410.01265 -1.3522564 -2.8145075 -0.93470749 -0.30755426 -410.01265 0 407900 -410.01265 -410.01265 0.01154719 0.19241263 -0.26211717 0.10434611 -410.01265 0 408000 -410.01265 -410.01265 0.11324072 0.20014862 0.17808054 -0.038507013 -410.01265 0 408019 -410.01265 -410.01265 -0.020988126 -0.03042202 0.043974993 -0.076517352 -410.01265 0 Loop time of 0.819106 on 1 procs for 616 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.009883714 -410.012647996 -410.012647996 Force two-norm initial, final = 0.735453 8.44283e-05 Force max component initial, final = 0.61529 6.56005e-05 Final line search alpha, max atom move = 1 6.56005e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64345 | 0.64345 | 0.64345 | 0.0 | 78.55 Neigh | 0.080465 | 0.080465 | 0.080465 | 0.0 | 9.82 Comm | 0.026907 | 0.026907 | 0.026907 | 0.0 | 3.28 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.01 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.08 Other | | 0.0675 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22772 ave 22772 max 22772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22772 Ave neighs/atom = 196.31 Neighbor list builds = 146 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408019 -410.0797 -410.0797 -167.14901 327.93506 -21.096602 -808.28548 -410.0797 0 408100 -410.08312 -410.08312 -6.3935077 -10.103365 -5.3705951 -3.706563 -410.08312 0 408200 -410.08314 -410.08314 -0.72056898 -1.3665038 -0.51523875 -0.27996443 -410.08314 0 408300 -410.08314 -410.08314 0.12056845 0.033776391 0.12627919 0.20164978 -410.08314 0 408400 -410.08314 -410.08314 0.035803339 0.04732928 0.16816141 -0.10808067 -410.08314 0 408500 -410.08314 -410.08314 -0.004081368 -0.0086482674 -0.0030330564 -0.00056278021 -410.08314 0 408600 -410.08314 -410.08314 -5.160617e-06 -0.00074359894 0.0003075323 0.00042058479 -410.08314 0 408700 -410.08314 -410.08314 0.00014124826 0.00022484117 0.00017153179 2.7371828e-05 -410.08314 0 408800 -410.08314 -410.08314 6.0029185e-09 -2.6130146e-08 8.5796582e-08 -4.1657681e-08 -410.08314 0 408900 -410.08314 -410.08314 8.4493805e-10 -1.3855661e-09 -1.2750564e-09 5.1954366e-09 -410.08314 0 408941 -410.08314 -410.08314 1.222037e-09 1.5805916e-09 6.3134143e-10 1.454178e-09 -410.08314 0 Loop time of 1.14391 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 = -410.079700608 -410.083142713 -410.083142713 Force two-norm initial, final = 0.780702 2.24608e-12 Force max component initial, final = 0.692731 1.354e-12 Final line search alpha, max atom move = 1 1.354e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97525 | 0.97525 | 0.97525 | 0.0 | 85.26 Neigh | 0.031201 | 0.031201 | 0.031201 | 0.0 | 2.73 Comm | 0.033871 | 0.033871 | 0.033871 | 0.0 | 2.96 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.00099897 | 0.00099897 | 0.00099897 | 0.0 | 0.09 Other | | 0.1024 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22733 ave 22733 max 22733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22733 Ave neighs/atom = 195.974 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 : 408941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408941 -410.15135 -410.15135 -191.56265 292.64071 -21.54183 -845.78683 -410.15135 0 409000 -410.1549 -410.1549 78.966756 95.827645 67.491458 73.581165 -410.1549 0 409100 -410.15509 -410.15509 -7.6809595 -0.66229434 -0.22832525 -22.152259 -410.15509 0 409200 -410.1551 -410.1551 -3.4685595 -1.040493 -1.687146 -7.6780394 -410.1551 0 409300 -410.1551 -410.1551 0.41558164 -3.8811568 -2.3458494 7.4737512 -410.1551 0 409400 -410.1551 -410.1551 -0.35073504 0.029565377 -0.20253439 -0.8792361 -410.1551 0 409500 -410.1551 -410.1551 -0.45577208 -0.62938321 -0.56761709 -0.17031594 -410.1551 0 409600 -410.1551 -410.1551 0.25516877 0.16190499 0.16902316 0.43457816 -410.1551 0 409700 -410.1551 -410.1551 -0.14236426 -0.20305925 -0.081331815 -0.14270172 -410.1551 0 409800 -410.1551 -410.1551 0.0029507205 -0.0064764314 0.013456434 0.0018721586 -410.1551 0 409900 -410.1551 -410.1551 0.010635953 0.0011947682 -0.0052819141 0.035995006 -410.1551 0 410000 -410.1551 -410.1551 -0.0038856051 0.0003861742 -0.01667585 0.0046328603 -410.1551 0 410100 -410.1551 -410.1551 -0.00088218056 -0.0017681533 -0.00032249311 -0.0005558953 -410.1551 0 410189 -410.1551 -410.1551 9.6524256e-07 -1.2046327e-05 5.485367e-06 9.456688e-06 -410.1551 0 Loop time of 1.69297 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 = -410.151346192 -410.155104108 -410.155104108 Force two-norm initial, final = 0.801198 1.6502e-08 Force max component initial, final = 0.724738 1.03174e-08 Final line search alpha, max atom move = 1 1.03174e-08 Iterations, force evaluations = 1248 2496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.331 | 1.331 | 1.331 | 0.0 | 78.62 Neigh | 0.16345 | 0.16345 | 0.16345 | 0.0 | 9.65 Comm | 0.055087 | 0.055087 | 0.055087 | 0.0 | 3.25 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.02 Modify | 0.0013723 | 0.0013723 | 0.0013723 | 0.0 | 0.08 Other | | 0.1418 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22768 ave 22768 max 22768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22768 Ave neighs/atom = 196.276 Neighbor list builds = 280 Dangerous builds = 235 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410189 -410.22168 -410.22168 -248.22676 142.74284 -34.99527 -852.42784 -410.22168 0 410200 -410.22481 -410.22481 64.412889 34.062987 83.084239 76.09144 -410.22481 0 410300 -410.22539 -410.22539 24.738339 23.152477 25.403302 25.659238 -410.22539 0 410400 -410.2254 -410.2254 -2.196724 -1.616596 -6.7633363 1.7897604 -410.2254 0 410500 -410.22541 -410.22541 0.070500072 -0.002397518 0.004924344 0.20897339 -410.22541 0 410600 -410.22541 -410.22541 -0.063714188 -0.089095523 -0.029693672 -0.072353369 -410.22541 0 410700 -410.22541 -410.22541 0.027990365 0.035722278 0.014759702 0.033489113 -410.22541 0 410800 -410.22541 -410.22541 0.023951418 0.015990719 0.03643193 0.019431606 -410.22541 0 410900 -410.22541 -410.22541 -0.0031242345 -0.0041570165 -0.0023362564 -0.0028794307 -410.22541 0 410982 -410.22541 -410.22541 0.00048668575 0.00060811814 0.00064079488 0.00021114423 -410.22541 0 Loop time of 1.08434 on 1 procs for 793 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.22168188 -410.225405029 -410.225405029 Force two-norm initial, final = 0.775625 8.07962e-07 Force max component initial, final = 0.730271 5.48853e-07 Final line search alpha, max atom move = 1 5.48853e-07 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85249 | 0.85249 | 0.85249 | 0.0 | 78.62 Neigh | 0.10504 | 0.10504 | 0.10504 | 0.0 | 9.69 Comm | 0.035291 | 0.035291 | 0.035291 | 0.0 | 3.25 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.08 Other | | 0.09047 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 Neighbor list builds = 184 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 : 410982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410982 -410.28584 -410.28584 -264.76905 29.667107 -6.4878169 -817.48643 -410.28584 0 411000 -410.28858 -410.28858 -12.955226 -50.862354 -14.569876 26.566553 -410.28858 0 411100 -410.28898 -410.28898 2.3645344 5.6777476 1.4215911 -0.0057354375 -410.28898 0 411200 -410.28898 -410.28898 0.33835475 0.48427782 -0.275683 0.80646943 -410.28898 0 411300 -410.28898 -410.28898 0.31147911 0.19917069 0.36627254 0.3689941 -410.28898 0 411400 -410.28898 -410.28898 -0.0048474939 0.76296959 -0.1764225 -0.60108958 -410.28898 0 411500 -410.28898 -410.28898 0.14053375 0.28352359 0.06825217 0.069825481 -410.28898 0 411522 -410.28898 -410.28898 -0.02390969 0.0096660021 -0.055732983 -0.025662089 -410.28898 0 Loop time of 0.67428 on 1 procs for 540 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.285835972 -410.288980227 -410.288980227 Force two-norm initial, final = 0.730717 6.2177e-05 Force max component initial, final = 0.70016 4.77228e-05 Final line search alpha, max atom move = 1 4.77228e-05 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55644 | 0.55644 | 0.55644 | 0.0 | 82.52 Neigh | 0.038351 | 0.038351 | 0.038351 | 0.0 | 5.69 Comm | 0.020684 | 0.020684 | 0.020684 | 0.0 | 3.07 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.08 Other | | 0.05812 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 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 : 411522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411522 -410.33735 -410.33735 -243.41021 -63.128832 25.898985 -693.00077 -410.33735 0 411600 -410.33933 -410.33933 18.63067 31.094769 22.831513 1.9657284 -410.33933 0 411700 -410.33941 -410.33941 14.340689 19.551046 19.757651 3.7133692 -410.33941 0 411800 -410.33942 -410.33942 0.88476908 1.4452149 -0.66752803 1.8766203 -410.33942 0 411900 -410.33942 -410.33942 -0.47072044 -0.29145681 -1.2176313 0.09692676 -410.33942 0 412000 -410.33942 -410.33942 0.068393036 0.27043364 -0.18840108 0.12314655 -410.33942 0 412100 -410.33942 -410.33942 0.023883993 0.015112587 0.026248442 0.03029095 -410.33942 0 412200 -410.33942 -410.33942 0.0091578848 0.015026298 -0.002586252 0.015033608 -410.33942 0 412300 -410.33942 -410.33942 -0.0093156265 -0.0051935086 -0.0061618575 -0.016591513 -410.33942 0 412400 -410.33942 -410.33942 -0.0022159723 0.0034285932 -0.0066844869 -0.0033920233 -410.33942 0 412500 -410.33942 -410.33942 -0.00046015951 0.00013812939 -0.00011920433 -0.0013994036 -410.33942 0 412600 -410.33942 -410.33942 -5.9704972e-05 0.00015199549 -0.00016396782 -0.00016714258 -410.33942 0 412700 -410.33942 -410.33942 -2.1258382e-07 -9.6216988e-09 -1.5933071e-07 -4.6879906e-07 -410.33942 0 412800 -410.33942 -410.33942 1.7756815e-08 1.6348174e-08 -1.9499472e-08 5.6421744e-08 -410.33942 0 412855 -410.33942 -410.33942 1.5097937e-09 2.0371776e-09 -1.0881239e-09 3.5803275e-09 -410.33942 0 Loop time of 1.77313 on 1 procs for 1333 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.337348698 -410.339418659 -410.339418659 Force two-norm initial, final = 0.618846 4.24989e-12 Force max component initial, final = 0.593398 3.06606e-12 Final line search alpha, max atom move = 1 3.06606e-12 Iterations, force evaluations = 1333 2666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.392 | 1.392 | 1.392 | 0.0 | 78.51 Neigh | 0.17487 | 0.17487 | 0.17487 | 0.0 | 9.86 Comm | 0.058029 | 0.058029 | 0.058029 | 0.0 | 3.27 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.02 Modify | 0.0014429 | 0.0014429 | 0.0014429 | 0.0 | 0.08 Other | | 0.1464 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 Neighbor list builds = 330 Dangerous builds = 284 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412855 -410.37094 -410.37094 -177.56804 -157.83081 67.169048 -442.04236 -410.37094 0 412900 -410.37172 -410.37172 6.2261801 2.3619375 12.228027 4.0885758 -410.37172 0 413000 -410.37176 -410.37176 -11.619005 -23.508143 -13.318251 1.9693782 -410.37176 0 413100 -410.37176 -410.37176 -0.11214932 -1.8642259 -0.020896663 1.5486745 -410.37176 0 413200 -410.37176 -410.37176 -2.3793982 -3.5515552 -1.4214919 -2.1651475 -410.37176 0 413300 -410.37176 -410.37176 -0.23832336 -0.13248412 -0.49111596 -0.091369992 -410.37176 0 413400 -410.37176 -410.37176 -0.05044758 0.014751447 -0.07999406 -0.086100128 -410.37176 0 413500 -410.37176 -410.37176 -0.0047666079 -0.0013938016 -0.0039442603 -0.0089617616 -410.37176 0 413600 -410.37176 -410.37176 -0.0058183883 -0.0027124206 -0.0046978516 -0.010044893 -410.37176 0 413700 -410.37176 -410.37176 -0.00059074945 -0.0012163833 -4.7168179e-05 -0.00050869688 -410.37176 0 413794 -410.37176 -410.37176 -5.4114336e-06 -2.4105063e-05 -8.3172931e-06 1.6188056e-05 -410.37176 0 Loop time of 1.23055 on 1 procs for 939 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.370940931 -410.371762821 -410.371762821 Force two-norm initial, final = 0.419142 4.96568e-08 Force max component initial, final = 0.378434 2.06345e-08 Final line search alpha, max atom move = 1 2.06345e-08 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99439 | 0.99439 | 0.99439 | 0.0 | 80.81 Neigh | 0.090826 | 0.090826 | 0.090826 | 0.0 | 7.38 Comm | 0.038782 | 0.038782 | 0.038782 | 0.0 | 3.15 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.02 Modify | 0.0010297 | 0.0010297 | 0.0010297 | 0.0 | 0.08 Other | | 0.1053 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22800 ave 22800 max 22800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22800 Ave neighs/atom = 196.552 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 : 413794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413794 -410.38143 -410.38143 -92.889809 -239.11272 111.6406 -151.19731 -410.38143 0 413800 -410.38151 -410.38151 -33.433167 -12.188182 -47.68341 -40.427909 -410.38151 0 413900 -410.38155 -410.38155 1.5355695 -0.10560532 0.38451089 4.3278029 -410.38155 0 414000 -410.38155 -410.38155 1.0107564 1.0170245 0.50827201 1.5069726 -410.38155 0 414100 -410.38155 -410.38155 1.0663291 0.43987965 1.495218 1.2638897 -410.38155 0 414200 -410.38155 -410.38155 0.39430143 0.078917837 1.0378127 0.06617374 -410.38155 0 414300 -410.38155 -410.38155 0.4885563 0.027389065 1.095663 0.34261686 -410.38155 0 414400 -410.38155 -410.38155 0.00039920927 0.008952598 0.034931894 -0.042686865 -410.38155 0 414500 -410.38155 -410.38155 0.00018439913 0.0040189433 0.0015987605 -0.0050645063 -410.38155 0 414600 -410.38155 -410.38155 8.6604584e-05 -0.00060149546 -0.0012568858 0.002118195 -410.38155 0 414681 -410.38155 -410.38155 -7.2954165e-06 -1.0875398e-05 3.5909518e-06 -1.4601803e-05 -410.38155 0 Loop time of 1.09995 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 = -410.381425697 -410.381549672 -410.381549672 Force two-norm initial, final = 0.262794 1.64978e-08 Force max component initial, final = 0.204678 1.24989e-08 Final line search alpha, max atom move = 1 1.24989e-08 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94858 | 0.94858 | 0.94858 | 0.0 | 86.24 Neigh | 0.018406 | 0.018406 | 0.018406 | 0.0 | 1.67 Comm | 0.031954 | 0.031954 | 0.031954 | 0.0 | 2.90 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.09 Other | | 0.09984 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22792 ave 22792 max 22792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22792 Ave neighs/atom = 196.483 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414681 -410.36764 -410.36764 19.270073 -254.33122 162.49963 149.64181 -410.36764 0 414700 -410.36784 -410.36784 -9.5021313 -1.3751167 -17.852523 -9.2787546 -410.36784 0 414800 -410.36786 -410.36786 4.3065096 3.426414 1.491659 8.0014557 -410.36786 0 414900 -410.36786 -410.36786 0.054729112 -0.31535025 1.0601322 -0.58059461 -410.36786 0 415000 -410.36786 -410.36786 -0.0017830444 -0.0080594625 0.0018705683 0.00083976101 -410.36786 0 415100 -410.36786 -410.36786 0.0010387281 0.0085469806 -0.0011597731 -0.0042710231 -410.36786 0 415200 -410.36786 -410.36786 -0.0017308356 -0.0013959472 -0.0023871093 -0.0014094503 -410.36786 0 415300 -410.36786 -410.36786 -0.00072608436 0.00082294237 -0.0027184293 -0.00028276613 -410.36786 0 415400 -410.36786 -410.36786 -0.00095856913 -0.001183887 -0.00083827162 -0.00085354878 -410.36786 0 415500 -410.36786 -410.36786 8.6357898e-08 3.5303108e-09 8.9564699e-07 -6.401036e-07 -410.36786 0 415600 -410.36786 -410.36786 -1.0786616e-08 3.6055303e-08 9.1592999e-08 -1.6000815e-07 -410.36786 0 415649 -410.36786 -410.36786 -1.2162181e-07 -3.8101093e-08 -6.7647296e-08 -2.5911705e-07 -410.36786 0 Loop time of 1.17585 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 = -410.36763991 -410.367856678 -410.367856678 Force two-norm initial, final = 0.293775 2.31847e-10 Force max component initial, final = 0.217692 2.21777e-10 Final line search alpha, max atom move = 1 2.21777e-10 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0246 | 1.0246 | 1.0246 | 0.0 | 87.14 Neigh | 0.0079927 | 0.0079927 | 0.0079927 | 0.0 | 0.68 Comm | 0.034118 | 0.034118 | 0.034118 | 0.0 | 2.90 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.02 Modify | 0.0010488 | 0.0010488 | 0.0010488 | 0.0 | 0.09 Other | | 0.1078 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22816 ave 22816 max 22816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22816 Ave neighs/atom = 196.69 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415649 -410.33338 -410.33338 124.80162 -247.6725 206.52962 415.54775 -410.33338 0 415700 -410.33427 -410.33427 27.967795 32.005148 49.401265 2.4969727 -410.33427 0 415800 -410.33431 -410.33431 9.5874298 11.312774 16.123167 1.3263481 -410.33431 0 415900 -410.33432 -410.33432 1.6373255 2.0774674 3.2911032 -0.45659404 -410.33432 0 416000 -410.33432 -410.33432 -0.57231794 -0.68548555 -1.0170879 -0.014380432 -410.33432 0 416100 -410.33432 -410.33432 -1.2277835 -1.7257401 -2.9068203 0.94920984 -410.33432 0 416200 -410.33432 -410.33432 -0.16576929 -0.24982297 -0.41284552 0.16536061 -410.33432 0 416300 -410.33432 -410.33432 -0.080286798 -0.11202469 -0.18107583 0.052240123 -410.33432 0 416400 -410.33432 -410.33432 0.019868446 0.0070639532 0.048093076 0.0044483091 -410.33432 0 416500 -410.33432 -410.33432 0.0002413807 -0.012406321 0.0047536284 0.0083768345 -410.33432 0 416600 -410.33432 -410.33432 0.00043406506 0.00036505651 0.0038212779 -0.0028841393 -410.33432 0 416700 -410.33432 -410.33432 -0.00066913759 -0.0010466992 -0.0013301719 0.00036945828 -410.33432 0 416800 -410.33432 -410.33432 2.2797788e-06 3.3132538e-06 3.6414641e-06 -1.1538153e-07 -410.33432 0 416900 -410.33432 -410.33432 -1.1625461e-07 2.4068387e-07 -2.4923264e-07 -3.4021505e-07 -410.33432 0 417000 -410.33432 -410.33432 -1.9688744e-08 -1.5960932e-08 -2.6313534e-08 -1.6791766e-08 -410.33432 0 417057 -410.33432 -410.33432 -2.0802737e-09 -3.2570481e-09 -6.4462366e-09 3.4624635e-09 -410.33432 0 Loop time of 1.87225 on 1 procs for 1408 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.333377916 -410.334323689 -410.334323689 Force two-norm initial, final = 0.466546 1.46115e-11 Force max component initial, final = 0.355691 5.51729e-12 Final line search alpha, max atom move = 1 5.51729e-12 Iterations, force evaluations = 1408 2816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.469 | 1.469 | 1.469 | 0.0 | 78.46 Neigh | 0.18504 | 0.18504 | 0.18504 | 0.0 | 9.88 Comm | 0.062016 | 0.062016 | 0.062016 | 0.0 | 3.31 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.02 Modify | 0.0015836 | 0.0015836 | 0.0015836 | 0.0 | 0.08 Other | | 0.1543 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22660 ave 22660 max 22660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22660 Ave neighs/atom = 195.345 Neighbor list builds = 338 Dangerous builds = 306 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417057 -410.28514 -410.28514 189.58869 -280.28989 238.81203 610.24392 -410.28514 0 417100 -410.28686 -410.28686 11.809632 1.9950731 -9.033995 42.467819 -410.28686 0 417200 -410.28695 -410.28695 8.9816302 2.1246675 -9.9135763 34.733799 -410.28695 0 417300 -410.28696 -410.28696 15.518379 10.587398 2.561485 33.406253 -410.28696 0 417400 -410.28696 -410.28696 1.058556 0.67870652 0.010683887 2.4862776 -410.28696 0 417500 -410.28697 -410.28697 0.37063223 0.23569012 -0.018492969 0.89469953 -410.28697 0 417600 -410.28697 -410.28697 0.59869717 0.40295719 0.062624461 1.3305098 -410.28697 0 417700 -410.28697 -410.28697 0.16780568 0.10497323 -0.012830894 0.41127469 -410.28697 0 417800 -410.28697 -410.28697 0.11752942 0.11691038 0.17698822 0.058689644 -410.28697 0 417900 -410.28697 -410.28697 -0.081939579 -0.12651948 -0.30735051 0.18805126 -410.28697 0 417955 -410.28697 -410.28697 0.033839537 0.019947862 0.054845655 0.026725094 -410.28697 0 Loop time of 1.37106 on 1 procs for 898 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.285144263 -410.286965356 -410.286965356 Force two-norm initial, final = 0.633395 5.56456e-05 Force max component initial, final = 0.522386 4.69476e-05 Final line search alpha, max atom move = 1 4.69476e-05 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9805 | 0.9805 | 0.9805 | 0.0 | 71.51 Neigh | 0.2347 | 0.2347 | 0.2347 | 0.0 | 17.12 Comm | 0.048701 | 0.048701 | 0.048701 | 0.0 | 3.55 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.00098825 | 0.00098825 | 0.00098825 | 0.0 | 0.07 Other | | 0.106 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22652 ave 22652 max 22652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22652 Ave neighs/atom = 195.276 Neighbor list builds = 400 Dangerous builds = 364 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417955 -410.2432 -410.2432 199.80092 58.009649 -26.969224 568.36234 -410.2432 0 418000 -410.24442 -410.24442 -19.35739 -11.56141 -5.026229 -41.48453 -410.24442 0 418100 -410.2445 -410.2445 -10.155482 -5.6954201 1.8101359 -26.581163 -410.2445 0 418200 -410.24452 -410.24452 -19.195192 -14.284734 -10.556821 -32.744022 -410.24452 0 418300 -410.24452 -410.24452 -1.659996 -1.0298596 -0.29576384 -3.6543646 -410.24452 0 418400 -410.24452 -410.24452 -0.46567702 -0.26766189 -0.016145948 -1.1132232 -410.24452 0 418500 -410.24452 -410.24452 -0.56335813 -0.26716354 0.14777702 -1.5706879 -410.24452 0 418600 -410.24452 -410.24452 -0.27260972 -0.13168775 0.064379193 -0.75052061 -410.24452 0 418700 -410.24452 -410.24452 -0.36152656 -0.021654115 -0.17472671 -0.88819886 -410.24452 0 418800 -410.24452 -410.24452 -0.061274105 -0.023791867 0.040652965 -0.20068341 -410.24452 0 418900 -410.24452 -410.24452 0.033129523 -0.0321185 0.05185684 0.079650229 -410.24452 0 418996 -410.24452 -410.24452 0.0084621827 0.0098078651 0.006926375 0.008652308 -410.24452 0 Loop time of 1.47247 on 1 procs for 1041 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.24320437 -410.244522406 -410.244522406 Force two-norm initial, final = 0.509413 1.60443e-05 Force max component initial, final = 0.486593 8.39845e-06 Final line search alpha, max atom move = 1 8.39845e-06 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0722 | 1.0722 | 1.0722 | 0.0 | 72.82 Neigh | 0.23348 | 0.23348 | 0.23348 | 0.0 | 15.86 Comm | 0.052593 | 0.052593 | 0.052593 | 0.0 | 3.57 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.0010662 | 0.0010662 | 0.0010662 | 0.0 | 0.07 Other | | 0.1129 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22648 ave 22648 max 22648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22648 Ave neighs/atom = 195.241 Neighbor list builds = 436 Dangerous builds = 405 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418996 -410.18206 -410.18206 229.39319 -323.40531 219.79432 791.79057 -410.18206 0 419000 -410.1839 -410.1839 -678.34331 -757.6485 -1141.7017 -135.67977 -410.1839 0 419100 -410.1849 -410.1849 -30.133679 -34.577773 -49.846554 -5.9767089 -410.1849 0 419200 -410.18494 -410.18494 -13.865679 -15.876652 -24.048939 -1.6714442 -410.18494 0 419300 -410.18494 -410.18494 -5.5428295 -6.9913017 -11.629295 1.9921082 -410.18494 0 419400 -410.18495 -410.18495 -1.625638 -1.8482145 -2.8494544 -0.17924511 -410.18495 0 419500 -410.18495 -410.18495 -2.0875851 -2.4351647 -3.8438027 0.016212145 -410.18495 0 419600 -410.18495 -410.18495 -0.41281977 -0.47618641 -0.74592034 -0.016352547 -410.18495 0 419700 -410.18495 -410.18495 -0.15044588 0.028783165 0.35418737 -0.83430819 -410.18495 0 419800 -410.18495 -410.18495 0.25738825 0.28760477 0.43439859 0.050161382 -410.18495 0 419900 -410.18495 -410.18495 0.099086138 0.10799728 0.16032784 0.02893329 -410.18495 0 420000 -410.18495 -410.18495 0.043923737 0.03447002 0.026327088 0.070974103 -410.18495 0 420100 -410.18495 -410.18495 -0.0013209148 -0.0051314357 0.00096450883 0.00020418236 -410.18495 0 420200 -410.18495 -410.18495 -0.0012319108 -0.0012133503 -5.0720553e-05 -0.0024316615 -410.18495 0 420300 -410.18495 -410.18495 -4.5173707e-05 -4.7535824e-05 -4.0507974e-05 -4.7477321e-05 -410.18495 0 420400 -410.18495 -410.18495 -6.306986e-06 -3.9085375e-06 -7.675466e-06 -7.3369546e-06 -410.18495 0 420500 -410.18495 -410.18495 -1.0903593e-08 -7.9176729e-09 -3.2045273e-08 7.2521682e-09 -410.18495 0 420600 -410.18495 -410.18495 -1.5747802e-09 -8.2368198e-09 3.8716536e-09 -3.5917425e-10 -410.18495 0 420603 -410.18495 -410.18495 -1.6381225e-09 -1.7709955e-09 -1.7077627e-09 -1.4356093e-09 -410.18495 0 Loop time of 2.18131 on 1 procs for 1607 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.182064317 -410.184945721 -410.184945721 Force two-norm initial, final = 0.785526 2.86004e-12 Force max component initial, final = 0.677995 1.51722e-12 Final line search alpha, max atom move = 1 1.51722e-12 Iterations, force evaluations = 1607 3214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7146 | 1.7146 | 1.7146 | 0.0 | 78.60 Neigh | 0.21486 | 0.21486 | 0.21486 | 0.0 | 9.85 Comm | 0.070791 | 0.070791 | 0.070791 | 0.0 | 3.25 Output | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.02 Modify | 0.0017276 | 0.0017276 | 0.0017276 | 0.0 | 0.08 Other | | 0.179 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22856 ave 22856 max 22856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22856 Ave neighs/atom = 197.034 Neighbor list builds = 368 Dangerous builds = 324 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420603 -410.122 -410.122 249.16992 -279.70327 203.02937 824.18367 -410.122 0 420700 -410.12492 -410.12492 -15.475271 -6.7032984 2.4775304 -42.200045 -410.12492 0 420800 -410.12495 -410.12495 -4.8873464 -0.58479902 0.78972986 -14.86697 -410.12495 0 420900 -410.12496 -410.12496 -4.0283868 -2.1281671 -1.1410401 -8.8159532 -410.12496 0 421000 -410.12496 -410.12496 -1.7014895 -0.74903178 -0.23625024 -4.1191866 -410.12496 0 421100 -410.12496 -410.12496 -0.45577171 -0.20025186 -0.06196502 -1.1050983 -410.12496 0 421200 -410.12496 -410.12496 -0.61797388 -0.24490949 -0.034462888 -1.5745493 -410.12496 0 421300 -410.12496 -410.12496 -0.12766069 -0.011028773 0.064753762 -0.43670705 -410.12496 0 421400 -410.12496 -410.12496 -0.010294711 0.016209752 -0.022728494 -0.02436539 -410.12496 0 421500 -410.12496 -410.12496 -0.013194358 0.00029092394 -0.023645919 -0.01622808 -410.12496 0 421600 -410.12496 -410.12496 -0.0095838594 -0.020183371 -0.00072724977 -0.0078409569 -410.12496 0 421700 -410.12496 -410.12496 0.0048693626 0.0037467427 0.0063468064 0.0045145388 -410.12496 0 421800 -410.12496 -410.12496 -0.0037924104 -0.0022840313 -0.0067502504 -0.0023429496 -410.12496 0 421900 -410.12496 -410.12496 0.0021769099 0.0017250799 0.0049216305 -0.00011598062 -410.12496 0 422000 -410.12496 -410.12496 0.00031071175 -0.00037990544 -0.00084291863 0.0021549593 -410.12496 0 422100 -410.12496 -410.12496 -3.3098085e-06 -2.7875423e-06 -2.0872225e-06 -5.0546606e-06 -410.12496 0 422200 -410.12496 -410.12496 -6.8085132e-09 2.4446382e-08 -3.2076927e-08 -1.2794995e-08 -410.12496 0 422300 -410.12496 -410.12496 -4.0061258e-09 -3.5283691e-09 -2.686918e-09 -5.8030903e-09 -410.12496 0 422400 -410.12496 -410.12496 -8.1373989e-10 -3.2785785e-09 2.1890573e-09 -1.3516985e-09 -410.12496 0 422403 -410.12496 -410.12496 -1.0480437e-09 -7.3315305e-12 -2.5781795e-09 -5.5861994e-10 -410.12496 0 Loop time of 2.36792 on 1 procs for 1800 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.121995709 -410.124959243 -410.124959243 Force two-norm initial, final = 0.794976 2.94716e-12 Force max component initial, final = 0.705863 2.20823e-12 Final line search alpha, max atom move = 1 2.20823e-12 Iterations, force evaluations = 1800 3600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9328 | 1.9328 | 1.9328 | 0.0 | 81.62 Neigh | 0.15764 | 0.15764 | 0.15764 | 0.0 | 6.66 Comm | 0.073688 | 0.073688 | 0.073688 | 0.0 | 3.11 Output | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.02 Modify | 0.0019565 | 0.0019565 | 0.0019565 | 0.0 | 0.08 Other | | 0.2014 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22864 ave 22864 max 22864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22864 Ave neighs/atom = 197.103 Neighbor list builds = 286 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422403 -410.06645 -410.06645 225.25686 -274.70049 159.40519 791.06589 -410.06645 0 422500 -410.06903 -410.06903 -14.215305 -19.903026 5.609659 -28.352547 -410.06903 0 422600 -410.06904 -410.06904 -0.68611279 0.27154102 -1.0164982 -1.3133812 -410.06904 0 422700 -410.06904 -410.06904 0.010334528 0.02303739 -0.041481982 0.049448177 -410.06904 0 422800 -410.06904 -410.06904 -0.11853914 -0.30694815 -0.10267284 0.054003578 -410.06904 0 422900 -410.06904 -410.06904 0.0082311414 0.0010000669 0.0048598097 0.018833548 -410.06904 0 422940 -410.06904 -410.06904 0.008701459 0.020627892 0.0033137947 0.0021626903 -410.06904 0 Loop time of 0.65767 on 1 procs for 537 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.066449136 -410.069037323 -410.069037323 Force two-norm initial, final = 0.756731 2.0596e-05 Force max component initial, final = 0.677644 1.7678e-05 Final line search alpha, max atom move = 1 1.7678e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54935 | 0.54935 | 0.54935 | 0.0 | 83.53 Neigh | 0.03164 | 0.03164 | 0.03164 | 0.0 | 4.81 Comm | 0.019878 | 0.019878 | 0.019878 | 0.0 | 3.02 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.09 Other | | 0.05612 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22860 ave 22860 max 22860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22860 Ave neighs/atom = 197.069 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 : 422940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422940 -410.01868 -410.01868 177.66088 -279.4907 116.19872 696.27462 -410.01868 0 423000 -410.02054 -410.02054 -20.413066 -66.325827 1.7764894 3.3101377 -410.02054 0 423100 -410.02059 -410.02059 2.7976638 8.8207893 -1.5549282 1.1271304 -410.02059 0 423200 -410.02059 -410.02059 0.47569398 0.43664763 1.1624742 -0.17203994 -410.02059 0 423300 -410.02059 -410.02059 0.037892965 0.029063548 0.04574075 0.038874596 -410.02059 0 423400 -410.02059 -410.02059 -0.01542067 0.031534671 -0.026162776 -0.051633904 -410.02059 0 423500 -410.02059 -410.02059 0.0045851908 -0.022203934 0.016344769 0.019614737 -410.02059 0 423600 -410.02059 -410.02059 0.0032675646 0.006384839 -0.0011072852 0.00452514 -410.02059 0 423675 -410.02059 -410.02059 -9.1219916e-06 3.0976039e-06 -6.2616306e-05 3.2152727e-05 -410.02059 0 Loop time of 0.963814 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 = -410.018675085 -410.020591907 -410.020591907 Force two-norm initial, final = 0.672362 3.20797e-07 Force max component initial, final = 0.596565 7.62671e-08 Final line search alpha, max atom move = 1 7.62671e-08 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8089 | 0.8089 | 0.8089 | 0.0 | 83.93 Neigh | 0.040367 | 0.040367 | 0.040367 | 0.0 | 4.19 Comm | 0.02881 | 0.02881 | 0.02881 | 0.0 | 2.99 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.08 Other | | 0.08476 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22860 ave 22860 max 22860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22860 Ave neighs/atom = 197.069 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 : 423675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423675 -409.98008 -409.98008 129.16791 -223.13572 70.893099 539.74635 -409.98008 0 423700 -409.98119 -409.98119 32.046268 -1.6857958 65.619873 32.204726 -409.98119 0 423800 -409.98127 -409.98127 1.2122982 6.0344398 -5.2524796 2.8549343 -409.98127 0 423900 -409.98127 -409.98127 0.19837632 0.15791731 -0.049532843 0.48674449 -409.98127 0 424000 -409.98127 -409.98127 -0.117551 -0.29350922 0.094649032 -0.15379282 -409.98127 0 424100 -409.98127 -409.98127 0.020734984 0.014859459 0.025642639 0.021702853 -409.98127 0 424199 -409.98127 -409.98127 -0.0047021049 -0.0055107559 0.0024743281 -0.011069887 -409.98127 0 Loop time of 0.644933 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 = -409.980083543 -409.981274422 -409.981274422 Force two-norm initial, final = 0.522091 1.42545e-05 Force max component initial, final = 0.462526 9.48514e-06 Final line search alpha, max atom move = 1 9.48514e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54904 | 0.54904 | 0.54904 | 0.0 | 85.13 Neigh | 0.019567 | 0.019567 | 0.019567 | 0.0 | 3.03 Comm | 0.018973 | 0.018973 | 0.018973 | 0.0 | 2.94 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.09 Other | | 0.05668 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22860 ave 22860 max 22860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22860 Ave neighs/atom = 197.069 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 : 424199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424199 -409.95135 -409.95135 63.896668 -171.81915 14.03286 349.47629 -409.95135 0 424200 -409.9514 -409.9514 -91.572901 -131.58615 -72.141244 -70.991307 -409.9514 0 424300 -409.95192 -409.95192 2.111746 3.205442 0.29996752 2.8298285 -409.95192 0 424400 -409.95192 -409.95192 -0.86130913 -1.258364 -0.82379195 -0.50177144 -409.95192 0 424500 -409.95192 -409.95192 -0.30105687 -0.67507414 -0.089048044 -0.13904843 -409.95192 0 424600 -409.95192 -409.95192 -0.23115653 -0.14421509 -0.41287227 -0.13638223 -409.95192 0 424700 -409.95192 -409.95192 0.091078892 0.020901164 0.054177971 0.19815754 -409.95192 0 424800 -409.95192 -409.95192 0.00065174473 0.0010359227 0.00035353105 0.00056578039 -409.95192 0 424900 -409.95192 -409.95192 7.604726e-05 4.0040361e-05 9.4497928e-05 9.3603492e-05 -409.95192 0 425000 -409.95192 -409.95192 5.6711084e-08 1.1378472e-06 -1.1802157e-07 -8.4969241e-07 -409.95192 0 425100 -409.95192 -409.95192 7.0827627e-09 2.8296894e-09 4.7530288e-09 1.366557e-08 -409.95192 0 425200 -409.95192 -409.95192 3.0054048e-09 2.1909448e-09 9.5088102e-09 -2.6835407e-09 -409.95192 0 425300 -409.95192 -409.95192 2.2550726e-09 -4.4571484e-09 3.9210605e-09 7.3013055e-09 -409.95192 0 425393 -409.95192 -409.95192 -3.1250817e-09 -4.3937807e-09 -5.1093946e-09 1.2793008e-10 -409.95192 0 Loop time of 1.48854 on 1 procs for 1194 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.951354111 -409.951923043 -409.951923043 Force two-norm initial, final = 0.347469 5.95113e-12 Force max component initial, final = 0.299512 4.37911e-12 Final line search alpha, max atom move = 1 4.37911e-12 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2883 | 1.2883 | 1.2883 | 0.0 | 86.55 Neigh | 0.022047 | 0.022047 | 0.022047 | 0.0 | 1.48 Comm | 0.042903 | 0.042903 | 0.042903 | 0.0 | 2.88 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.02 Modify | 0.0013323 | 0.0013323 | 0.0013323 | 0.0 | 0.09 Other | | 0.1337 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22844 ave 22844 max 22844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22844 Ave neighs/atom = 196.931 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 : 425393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425393 -409.93355 -409.93355 26.572441 -100.92434 -11.857877 192.49954 -409.93355 0 425400 -409.9337 -409.9337 15.322659 16.969507 16.53222 12.46625 -409.9337 0 425500 -409.93375 -409.93375 0.92566705 0.77685162 0.98719692 1.0129526 -409.93375 0 425600 -409.93375 -409.93375 -0.92694783 -0.62930055 -1.113363 -1.03818 -409.93375 0 425700 -409.93375 -409.93375 0.1926953 0.22076454 0.049371879 0.30794946 -409.93375 0 425800 -409.93375 -409.93375 0.0055903331 0.0026070852 0.027281752 -0.013117838 -409.93375 0 425900 -409.93375 -409.93375 -0.00064342703 0.0077937619 0.00089472151 -0.010618764 -409.93375 0 426000 -409.93375 -409.93375 -0.00049709778 0.00090512944 -0.0017845514 -0.00061187136 -409.93375 0 426100 -409.93375 -409.93375 0.0011426019 0.00059061964 0.0087806616 -0.0059434755 -409.93375 0 426200 -409.93375 -409.93375 -3.3919425e-05 -4.1271915e-05 -3.1241706e-05 -2.9244654e-05 -409.93375 0 426300 -409.93375 -409.93375 -5.4239147e-06 -5.9337296e-06 -5.6144962e-06 -4.7235182e-06 -409.93375 0 426400 -409.93375 -409.93375 -2.2995417e-07 -2.4605e-07 -2.8537081e-07 -1.5844169e-07 -409.93375 0 426445 -409.93375 -409.93375 3.2269483e-09 -1.8206484e-09 7.8257251e-09 3.6757683e-09 -409.93375 0 Loop time of 1.29153 on 1 procs for 1052 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.93355458 -409.933747374 -409.933747374 Force two-norm initial, final = 0.195001 1.25313e-11 Force max component initial, final = 0.164989 6.70753e-12 Final line search alpha, max atom move = 1 6.70753e-12 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1221 | 1.1221 | 1.1221 | 0.0 | 86.88 Neigh | 0.013738 | 0.013738 | 0.013738 | 0.0 | 1.06 Comm | 0.037637 | 0.037637 | 0.037637 | 0.0 | 2.91 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.02 Modify | 0.0011208 | 0.0011208 | 0.0011208 | 0.0 | 0.09 Other | | 0.1167 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22832 ave 22832 max 22832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22832 Ave neighs/atom = 196.828 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 : 426445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426445 -409.92752 -409.92752 9.394462 -11.634736 -21.194016 61.012137 -409.92752 0 426500 -409.92755 -409.92755 0.51716831 1.1052671 1.9260557 -1.4798179 -409.92755 0 426600 -409.92755 -409.92755 2.1955204 3.1889885 3.5300377 -0.13246507 -409.92755 0 426700 -409.92755 -409.92755 0.71042253 0.98967383 1.1419383 -0.00034456429 -409.92755 0 426800 -409.92755 -409.92755 -0.55548028 -0.060414905 -0.42847125 -1.1775547 -409.92755 0 426900 -409.92755 -409.92755 0.02352253 0.053046581 -0.010506213 0.028027222 -409.92755 0 427000 -409.92755 -409.92755 0.0039783592 -1.8054256e-05 0.0034152278 0.0085379041 -409.92755 0 427100 -409.92755 -409.92755 -8.4552035e-05 -0.00024153737 0.00011182592 -0.00012394466 -409.92755 0 427200 -409.92755 -409.92755 2.7973156e-06 6.968156e-07 5.3530805e-06 2.3420507e-06 -409.92755 0 427300 -409.92755 -409.92755 4.116712e-09 -4.5926417e-09 -9.0554114e-09 2.5998189e-08 -409.92755 0 427354 -409.92755 -409.92755 -2.7662563e-09 -1.0438644e-09 -1.6552493e-09 -5.5996552e-09 -409.92755 0 Loop time of 1.08753 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 = -409.927524043 -409.927547793 -409.927547793 Force two-norm initial, final = 0.0597403 5.69339e-12 Force max component initial, final = 0.0522943 4.79947e-12 Final line search alpha, max atom move = 1 4.79947e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95363 | 0.95363 | 0.95363 | 0.0 | 87.69 Neigh | 0.0036459 | 0.0036459 | 0.0036459 | 0.0 | 0.34 Comm | 0.030928 | 0.030928 | 0.030928 | 0.0 | 2.84 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.09 Other | | 0.09814 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22824 ave 22824 max 22824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22824 Ave neighs/atom = 196.759 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427354 -409.93346 -409.93346 -1.5693636 82.436729 -25.72712 -61.4177 -409.93346 0 427400 -409.93349 -409.93349 1.8290845 1.0820055 0.91514817 3.4901 -409.93349 0 427500 -409.93349 -409.93349 0.93389311 0.24529424 -0.049160246 2.6055453 -409.93349 0 427600 -409.93349 -409.93349 0.29078913 -0.04268293 -0.14170049 1.0567508 -409.93349 0 427700 -409.93349 -409.93349 0.11444836 -0.078925467 -0.16487321 0.58714376 -409.93349 0 427800 -409.93349 -409.93349 0.05363069 0.10350774 0.0044993862 0.052884947 -409.93349 0 427900 -409.93349 -409.93349 0.00098656612 5.6071949e-05 0.00088531354 0.0020183129 -409.93349 0 428000 -409.93349 -409.93349 -0.00095598517 -0.00077554425 -0.00091056659 -0.0011818447 -409.93349 0 428100 -409.93349 -409.93349 3.7801072e-06 1.6297167e-05 2.9906933e-05 -3.4863778e-05 -409.93349 0 428200 -409.93349 -409.93349 1.4623899e-08 3.7996002e-08 -6.731015e-08 7.3185845e-08 -409.93349 0 428283 -409.93349 -409.93349 1.4622322e-08 1.602734e-08 2.4815638e-08 3.0239867e-09 -409.93349 0 Loop time of 1.14926 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 = -409.933459692 -409.933490168 -409.933490168 Force two-norm initial, final = 0.0935876 2.56698e-11 Force max component initial, final = 0.0706585 2.12706e-11 Final line search alpha, max atom move = 1 2.12706e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0019 | 1.0019 | 1.0019 | 0.0 | 87.18 Neigh | 0.0092909 | 0.0092909 | 0.0092909 | 0.0 | 0.81 Comm | 0.032759 | 0.032759 | 0.032759 | 0.0 | 2.85 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.00099683 | 0.00099683 | 0.00099683 | 0.0 | 0.09 Other | | 0.1041 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22820 ave 22820 max 22820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22820 Ave neighs/atom = 196.724 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 : 428283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428283 -409.95122 -409.95122 -10.502035 176.25667 -29.716977 -178.0458 -409.95122 0 428300 -409.9514 -409.9514 0.83480428 3.0536144 7.6277546 -8.1769562 -409.9514 0 428400 -409.95142 -409.95142 1.2335489 1.7078091 2.2312479 -0.2384103 -409.95142 0 428500 -409.95142 -409.95142 1.1033072 1.4889212 1.9381619 -0.1171615 -409.95142 0 428600 -409.95142 -409.95142 0.68668825 0.92495711 1.1895648 -0.054457198 -409.95142 0 428700 -409.95142 -409.95142 0.017855758 0.095828191 0.02446357 -0.066724487 -409.95142 0 428800 -409.95142 -409.95142 -0.020465864 -0.016399836 -0.0071563923 -0.037841364 -409.95142 0 428900 -409.95142 -409.95142 0.0064504272 0.030079857 -0.021208181 0.010479605 -409.95142 0 429000 -409.95142 -409.95142 -0.00018130489 -0.00014666591 -0.00017102183 -0.00022622692 -409.95142 0 429100 -409.95142 -409.95142 4.6144452e-07 8.9009009e-07 -1.4627937e-06 1.9570372e-06 -409.95142 0 429200 -409.95142 -409.95142 1.1083198e-08 5.0409352e-10 4.5936991e-08 -1.319149e-08 -409.95142 0 429262 -409.95142 -409.95142 -3.3518173e-09 -3.8705194e-09 1.8361157e-09 -8.0210482e-09 -409.95142 0 Loop time of 1.21336 on 1 procs for 979 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.951224675 -409.951424038 -409.951424038 Force two-norm initial, final = 0.22372 8.99675e-12 Force max component initial, final = 0.152607 6.87546e-12 Final line search alpha, max atom move = 1 6.87546e-12 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0403 | 1.0403 | 1.0403 | 0.0 | 85.74 Neigh | 0.028627 | 0.028627 | 0.028627 | 0.0 | 2.36 Comm | 0.03559 | 0.03559 | 0.03559 | 0.0 | 2.93 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.02 Modify | 0.0011342 | 0.0011342 | 0.0011342 | 0.0 | 0.09 Other | | 0.1074 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22824 ave 22824 max 22824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22824 Ave neighs/atom = 196.759 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 : 429262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429262 -409.98036 -409.98036 -15.449374 269.45447 -32.517189 -283.2854 -409.98036 0 429300 -409.98084 -409.98084 -0.77202462 4.4880759 21.231308 -28.035458 -409.98084 0 429400 -409.98086 -409.98086 -7.7599501 -11.02011 -16.757154 4.4974132 -409.98086 0 429500 -409.98087 -409.98087 -1.5333864 -2.0384951 -2.7405293 0.17886519 -409.98087 0 429600 -409.98087 -409.98087 -1.233149 -1.543767 -2.0487808 -0.10689906 -409.98087 0 429700 -409.98087 -409.98087 -1.0528307 -1.0378948 -1.0673238 -1.0532734 -409.98087 0 429800 -409.98087 -409.98087 -0.43550985 -0.33127197 -0.34419696 -0.6310606 -409.98087 0 429900 -409.98087 -409.98087 0.10350215 0.12377687 0.094698728 0.092030855 -409.98087 0 430000 -409.98087 -409.98087 -0.0009648754 -0.0011602323 0.00021618377 -0.0019505777 -409.98087 0 430002 -409.98087 -409.98087 0.025814444 0.031740369 0.030482208 0.015220754 -409.98087 0 Loop time of 0.962225 on 1 procs for 740 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.980363062 -409.98086748 -409.98086748 Force two-norm initial, final = 0.348272 3.99226e-05 Force max component initial, final = 0.242805 2.71993e-05 Final line search alpha, max atom move = 1 2.71993e-05 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78309 | 0.78309 | 0.78309 | 0.0 | 81.38 Neigh | 0.067362 | 0.067362 | 0.067362 | 0.0 | 7.00 Comm | 0.029992 | 0.029992 | 0.029992 | 0.0 | 3.12 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.08 Other | | 0.08082 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 Neighbor list builds = 118 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 : 430002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430002 -410.02003 -410.02003 -19.941641 354.42268 -35.054405 -379.1932 -410.02003 0 430100 -410.02092 -410.02092 -22.13894 -25.662277 -36.976733 -3.7778107 -410.02092 0 430200 -410.02093 -410.02093 -6.608362 -8.1509607 -11.650427 -0.02369844 -410.02093 0 430300 -410.02094 -410.02094 -2.3423322 -2.9587331 -4.2557839 0.18752031 -410.02094 0 430400 -410.02094 -410.02094 -0.58908421 -0.72585651 -1.0252009 -0.016195223 -410.02094 0 430500 -410.02094 -410.02094 -0.84401151 -1.0506786 -1.4926117 0.011255761 -410.02094 0 430600 -410.02094 -410.02094 -0.53661682 -0.63677347 -0.87996182 -0.093115175 -410.02094 0 430700 -410.02094 -410.02094 -0.14087427 -0.18393417 -0.26801408 0.029325441 -410.02094 0 430800 -410.02094 -410.02094 -0.024996177 -0.025809435 -0.029364897 -0.0198142 -410.02094 0 430900 -410.02094 -410.02094 0.00030485327 0.00055331276 0.0012275699 -0.00086632285 -410.02094 0 431000 -410.02094 -410.02094 2.1589377e-05 0.00024888177 -0.00015837293 -2.5740707e-05 -410.02094 0 431100 -410.02094 -410.02094 1.0667804e-07 3.6355543e-06 -1.612223e-06 -1.7032971e-06 -410.02094 0 431200 -410.02094 -410.02094 -7.4376199e-09 2.3151547e-08 -9.9550778e-10 -4.4468899e-08 -410.02094 0 431250 -410.02094 -410.02094 1.3371828e-09 2.0776679e-09 1.9916471e-09 -5.7766511e-11 -410.02094 0 Loop time of 1.68307 on 1 procs for 1248 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.020029992 -410.020936117 -410.020936117 Force two-norm initial, final = 0.461913 3.3769e-12 Force max component initial, final = 0.324998 1.78024e-12 Final line search alpha, max atom move = 1 1.78024e-12 Iterations, force evaluations = 1248 2496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3496 | 1.3496 | 1.3496 | 0.0 | 80.19 Neigh | 0.13785 | 0.13785 | 0.13785 | 0.0 | 8.19 Comm | 0.053507 | 0.053507 | 0.053507 | 0.0 | 3.18 Output | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.02 Modify | 0.0014153 | 0.0014153 | 0.0014153 | 0.0 | 0.08 Other | | 0.1403 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 Neighbor list builds = 240 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431250 -410.06838 -410.06838 -55.04274 388.57271 -53.383731 -500.3172 -410.06838 0 431300 -410.06977 -410.06977 -61.624114 -81.595578 -109.05656 5.7797981 -410.06977 0 431400 -410.06984 -410.06984 -12.50615 -14.969218 -22.310612 -0.23862021 -410.06984 0 431500 -410.06985 -410.06985 -5.2280061 -6.0340046 -9.4737141 -0.17629954 -410.06985 0 431600 -410.06985 -410.06985 -1.7829799 -2.0446169 -3.0715303 -0.23279249 -410.06985 0 431700 -410.06985 -410.06985 -1.1059266 -1.2426314 -1.8246758 -0.2504726 -410.06985 0 431800 -410.06985 -410.06985 -1.497484 -1.8413086 -2.9198204 0.26867686 -410.06985 0 431900 -410.06985 -410.06985 -0.69137661 -0.76056497 -1.0963652 -0.21719969 -410.06985 0 432000 -410.06985 -410.06985 -0.11583877 -0.080631348 -0.053070926 -0.21381403 -410.06985 0 432033 -410.06985 -410.06985 -0.0082044747 0.0056961376 0.026926906 -0.057236468 -410.06985 0 Loop time of 1.13498 on 1 procs for 783 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.068380252 -410.069853492 -410.069853492 Force two-norm initial, final = 0.564802 7.02172e-05 Force max component initial, final = 0.428793 4.90625e-05 Final line search alpha, max atom move = 1 4.90625e-05 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82805 | 0.82805 | 0.82805 | 0.0 | 72.96 Neigh | 0.18042 | 0.18042 | 0.18042 | 0.0 | 15.90 Comm | 0.040064 | 0.040064 | 0.040064 | 0.0 | 3.53 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.02 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.08 Other | | 0.08537 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22800 ave 22800 max 22800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22800 Ave neighs/atom = 196.552 Neighbor list builds = 344 Dangerous builds = 316 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432033 -410.12247 -410.12247 -125.07219 339.28643 -103.08208 -611.42093 -410.12247 0 432100 -410.12446 -410.12446 -16.374692 -47.282369 -17.326739 15.48503 -410.12446 0 432200 -410.12452 -410.12452 -6.6226098 -10.79723 -18.20353 9.1329306 -410.12452 0 432300 -410.12452 -410.12452 -4.605664 -5.4740124 -9.6416538 1.2986741 -410.12452 0 432400 -410.12452 -410.12452 1.291787 1.3992114 2.2244883 0.2516612 -410.12452 0 432500 -410.12452 -410.12452 0.50074674 0.55736464 0.91281025 0.03206534 -410.12452 0 432600 -410.12452 -410.12452 0.28164309 0.31485291 0.51830059 0.01177577 -410.12452 0 432700 -410.12452 -410.12452 0.33354957 0.39371499 0.68703091 -0.080097192 -410.12452 0 432795 -410.12452 -410.12452 0.0064412426 0.012484664 0.030448473 -0.02360941 -410.12452 0 Loop time of 1.07034 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 = -410.122471809 -410.124523063 -410.124523063 Force two-norm initial, final = 0.630099 3.9572e-05 Force max component initial, final = 0.523971 2.60931e-05 Final line search alpha, max atom move = 1 2.60931e-05 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83301 | 0.83301 | 0.83301 | 0.0 | 77.83 Neigh | 0.11465 | 0.11465 | 0.11465 | 0.0 | 10.71 Comm | 0.034863 | 0.034863 | 0.034863 | 0.0 | 3.26 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.08 Other | | 0.0868 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22824 ave 22824 max 22824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22824 Ave neighs/atom = 196.759 Neighbor list builds = 199 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432795 -410.17913 -410.17913 -181.93441 283.87528 -144.87726 -684.80126 -410.17913 0 432800 -410.18036 -410.18036 -525.18007 -3.4920998 -539.87847 -1032.1697 -410.18036 0 432900 -410.18156 -410.18156 -11.789567 -5.1786569 3.0423148 -33.232358 -410.18156 0 433000 -410.18163 -410.18163 -9.8071968 -5.2964792 -0.32273258 -23.802379 -410.18163 0 433100 -410.18164 -410.18164 -3.010484 -2.0054451 -0.83713184 -6.1888749 -410.18164 0 433200 -410.18165 -410.18165 -2.531882 -1.6670768 -0.62570095 -5.3028683 -410.18165 0 433300 -410.18165 -410.18165 -1.395935 -0.94278609 -0.39651741 -2.8485014 -410.18165 0 433400 -410.18165 -410.18165 -0.34511748 -0.20450628 -0.0074012033 -0.82344496 -410.18165 0 433500 -410.18165 -410.18165 0.044475756 0.17849856 0.50665965 -0.55173094 -410.18165 0 433600 -410.18165 -410.18165 0.072620253 0.15586057 0.04439942 0.017600765 -410.18165 0 433602 -410.18165 -410.18165 -0.013148113 -0.0082720621 -0.012626378 -0.018545898 -410.18165 0 Loop time of 1.2849 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 = -410.17913475 -410.181645629 -410.181645629 Force two-norm initial, final = 0.674153 2.69682e-05 Force max component initial, final = 0.586781 1.58936e-05 Final line search alpha, max atom move = 1 1.58936e-05 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86165 | 0.86165 | 0.86165 | 0.0 | 67.06 Neigh | 0.28328 | 0.28328 | 0.28328 | 0.0 | 22.05 Comm | 0.048178 | 0.048178 | 0.048178 | 0.0 | 3.75 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.02 Modify | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 0.07 Other | | 0.09066 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22617 ave 22617 max 22617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22617 Ave neighs/atom = 194.974 Neighbor list builds = 490 Dangerous builds = 473 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433602 -410.23579 -410.23579 -193.68102 272.42463 -157.4874 -695.98029 -410.23579 0 433700 -410.23834 -410.23834 10.587144 12.819747 16.851248 2.0904359 -410.23834 0 433800 -410.23836 -410.23836 6.6580686 11.166483 16.619849 -7.8121258 -410.23836 0 433900 -410.23837 -410.23837 2.5205546 3.6306662 5.3027702 -1.3717726 -410.23837 0 434000 -410.23837 -410.23837 1.4406335 1.8622048 2.6335539 -0.17385822 -410.23837 0 434100 -410.23837 -410.23837 1.7010324 2.2689399 3.275827 -0.44166972 -410.23837 0 434200 -410.23837 -410.23837 0.55084512 0.70821607 1.000639 -0.056319737 -410.23837 0 434300 -410.23837 -410.23837 0.67963959 0.81990111 1.118662 0.10035568 -410.23837 0 434400 -410.23837 -410.23837 -0.066931495 -0.083617185 -0.1323872 0.015209896 -410.23837 0 434500 -410.23837 -410.23837 0.052070124 0.17116901 0.07672235 -0.091680992 -410.23837 0 434600 -410.23837 -410.23837 0.00017500814 0.0008712143 -0.00033807787 -8.1120061e-06 -410.23837 0 434700 -410.23837 -410.23837 5.1258823e-07 -5.1395085e-06 -1.4721095e-05 2.1398368e-05 -410.23837 0 434800 -410.23837 -410.23837 1.7677933e-07 1.7546933e-07 2.3249934e-07 1.2236932e-07 -410.23837 0 434900 -410.23837 -410.23837 4.1631718e-08 6.3009756e-08 -1.0654249e-08 7.2539645e-08 -410.23837 0 435000 -410.23837 -410.23837 -4.8240746e-09 -1.062429e-08 -1.186945e-09 -2.6609889e-09 -410.23837 0 435030 -410.23837 -410.23837 -1.0476481e-09 5.7790618e-09 -7.1605064e-09 -1.7614996e-09 -410.23837 0 Loop time of 1.89594 on 1 procs for 1428 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.235791376 -410.23836755 -410.23836755 Force two-norm initial, final = 0.680881 8.21818e-12 Force max component initial, final = 0.596254 6.13413e-12 Final line search alpha, max atom move = 1 6.13413e-12 Iterations, force evaluations = 1428 2856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5346 | 1.5346 | 1.5346 | 0.0 | 80.94 Neigh | 0.14054 | 0.14054 | 0.14054 | 0.0 | 7.41 Comm | 0.05926 | 0.05926 | 0.05926 | 0.0 | 3.13 Output | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.02 Modify | 0.0016248 | 0.0016248 | 0.0016248 | 0.0 | 0.09 Other | | 0.1595 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22613 ave 22613 max 22613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22613 Ave neighs/atom = 194.94 Neighbor list builds = 254 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435030 -410.28812 -410.28812 -173.42457 231.4726 -143.19964 -608.54666 -410.28812 0 435100 -410.29012 -410.29012 35.995423 39.938154 43.501636 24.546479 -410.29012 0 435200 -410.29019 -410.29019 -4.0392167 -4.1439929 -3.9043711 -4.0692862 -410.29019 0 435300 -410.29019 -410.29019 -0.43353751 0.0046193228 -0.7900878 -0.51514405 -410.29019 0 435400 -410.29019 -410.29019 0.063391918 0.14755104 -0.060342846 0.10296756 -410.29019 0 435500 -410.29019 -410.29019 0.080901623 0.033714244 0.12716074 0.081829882 -410.29019 0 435600 -410.29019 -410.29019 -0.065179496 -0.00083720215 -0.12033758 -0.074363707 -410.29019 0 435700 -410.29019 -410.29019 0.0085774752 0.0053056919 0.0061622139 0.01426452 -410.29019 0 435800 -410.29019 -410.29019 -4.2314674e-05 -3.7571844e-05 3.2353411e-05 -0.00012172559 -410.29019 0 435900 -410.29019 -410.29019 -1.3187979e-06 -1.9415906e-06 -1.2045467e-06 -8.1025641e-07 -410.29019 0 435981 -410.29019 -410.29019 -4.9561651e-09 6.8226963e-09 -1.8842857e-08 -2.8483346e-09 -410.29019 0 Loop time of 1.23902 on 1 procs for 951 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.288124154 -410.290192933 -410.290192933 Force two-norm initial, final = 0.595906 2.53846e-11 Force max component initial, final = 0.521248 1.61391e-11 Final line search alpha, max atom move = 1 1.61391e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0415 | 1.0415 | 1.0415 | 0.0 | 84.06 Neigh | 0.050627 | 0.050627 | 0.050627 | 0.0 | 4.09 Comm | 0.0368 | 0.0368 | 0.0368 | 0.0 | 2.97 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.0010943 | 0.0010943 | 0.0010943 | 0.0 | 0.09 Other | | 0.1088 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435981 -410.33027 -410.33027 -139.11057 171.90367 -115.62543 -473.60995 -410.33027 0 436000 -410.33139 -410.33139 18.005949 5.74348 -36.771163 85.045531 -410.33139 0 436100 -410.33152 -410.33152 -2.2423532 -1.8993495 -5.5423367 0.71462659 -410.33152 0 436200 -410.33152 -410.33152 -0.25588477 -0.30752335 1.2650175 -1.7251485 -410.33152 0 436300 -410.33152 -410.33152 0.0044274044 0.1398827 -0.13666934 0.010068856 -410.33152 0 436400 -410.33152 -410.33152 -0.098666443 -0.1932805 -0.034726253 -0.067992574 -410.33152 0 436500 -410.33152 -410.33152 -0.010463269 -0.0096526212 -0.010845319 -0.010891868 -410.33152 0 436600 -410.33152 -410.33152 -0.016513624 -0.023323203 -0.0038024429 -0.022415226 -410.33152 0 436695 -410.33152 -410.33152 0.014330245 -0.00091869053 0.00074701422 0.043162411 -410.33152 0 Loop time of 0.909637 on 1 procs for 714 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.330265383 -410.331517822 -410.331517822 Force two-norm initial, final = 0.462658 3.76098e-05 Force max component initial, final = 0.4056 3.69675e-05 Final line search alpha, max atom move = 1 3.69675e-05 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7836 | 0.7836 | 0.7836 | 0.0 | 86.14 Neigh | 0.017046 | 0.017046 | 0.017046 | 0.0 | 1.87 Comm | 0.026236 | 0.026236 | 0.026236 | 0.0 | 2.88 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.09 Other | | 0.08181 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 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 : 436695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436695 -410.35528 -410.35528 -106.87668 92.392292 -83.060845 -329.96148 -410.35528 0 436700 -410.35561 -410.35561 -57.491986 25.289555 115.45909 -313.2246 -410.35561 0 436800 -410.35578 -410.35578 -0.42721279 -0.88473723 -1.1302219 0.73332075 -410.35578 0 436900 -410.35578 -410.35578 -0.057800168 -0.24365346 0.050461363 0.01979159 -410.35578 0 437000 -410.35578 -410.35578 0.03516009 -0.070220168 0.14864126 0.027059181 -410.35578 0 437100 -410.35578 -410.35578 0.0022203167 0.0015465173 1.3517618e-06 0.005113081 -410.35578 0 437106 -410.35578 -410.35578 0.0041110464 0.0040293691 0.0036796994 0.0046240706 -410.35578 0 Loop time of 0.505206 on 1 procs for 411 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.355282172 -410.35577989 -410.35577989 Force two-norm initial, final = 0.312821 8.50322e-06 Force max component initial, final = 0.282542 3.95977e-06 Final line search alpha, max atom move = 1 3.95977e-06 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42839 | 0.42839 | 0.42839 | 0.0 | 84.80 Neigh | 0.01769 | 0.01769 | 0.01769 | 0.0 | 3.50 Comm | 0.014847 | 0.014847 | 0.014847 | 0.0 | 2.94 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.09 Other | | 0.04372 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 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 : 437106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437106 -410.35846 -410.35846 -62.120902 -14.83863 -44.894487 -126.62959 -410.35846 0 437200 -410.35852 -410.35852 -0.59350396 -4.9996939 4.1159598 -0.89677784 -410.35852 0 437300 -410.35853 -410.35853 -0.37480519 -0.66041158 -1.9695792 1.5055752 -410.35853 0 437400 -410.35853 -410.35853 0.47032188 0.74935886 -0.3535289 1.0151357 -410.35853 0 437500 -410.35853 -410.35853 0.14124633 0.073297323 0.13617793 0.21426375 -410.35853 0 437600 -410.35853 -410.35853 -0.011246928 -0.011866435 -0.013515674 -0.0083586761 -410.35853 0 437700 -410.35853 -410.35853 -0.010072923 -0.015594741 -0.0029412251 -0.011682803 -410.35853 0 437800 -410.35853 -410.35853 -0.0056708102 -0.0017389735 -0.011627873 -0.0036455837 -410.35853 0 437900 -410.35853 -410.35853 -0.00010935448 3.0449329e-05 -0.00049687269 0.00013835992 -410.35853 0 438000 -410.35853 -410.35853 -0.00022285664 -0.00054370851 0.00024735447 -0.00037221587 -410.35853 0 438100 -410.35853 -410.35853 -5.4319272e-05 -0.00039821058 4.0198227e-05 0.00019505453 -410.35853 0 438200 -410.35853 -410.35853 8.8018686e-06 -4.8049194e-06 1.2559932e-05 1.8650593e-05 -410.35853 0 438300 -410.35853 -410.35853 -1.6900739e-08 -1.0015334e-08 -2.679327e-08 -1.3893614e-08 -410.35853 0 438362 -410.35853 -410.35853 -5.0345781e-10 -1.2275496e-11 -1.8039616e-09 3.0586369e-10 -410.35853 0 Loop time of 1.49361 on 1 procs for 1256 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.35846217 -410.358525824 -410.358525824 Force two-norm initial, final = 0.11851 2.27076e-12 Force max component initial, final = 0.108422 1.54453e-12 Final line search alpha, max atom move = 1 1.54453e-12 Iterations, force evaluations = 1256 2512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3086 | 1.3086 | 1.3086 | 0.0 | 87.61 Neigh | 0.0079842 | 0.0079842 | 0.0079842 | 0.0 | 0.53 Comm | 0.042241 | 0.042241 | 0.042241 | 0.0 | 2.83 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.02 Modify | 0.0013266 | 0.0013266 | 0.0013266 | 0.0 | 0.09 Other | | 0.1331 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438362 -410.33928 -410.33928 4.0243285 -114.28624 -30.117499 156.47672 -410.33928 0 438400 -410.33952 -410.33952 -13.029292 -24.993397 -26.735334 12.640854 -410.33952 0 438500 -410.33953 -410.33953 0.44354705 3.1605449 0.30810974 -2.1380136 -410.33953 0 438600 -410.33953 -410.33953 0.045136797 0.77066488 -0.090304337 -0.54495015 -410.33953 0 438700 -410.33953 -410.33953 -0.48619003 -0.58188373 -0.62333518 -0.25335118 -410.33953 0 438800 -410.33953 -410.33953 -0.12183188 -0.082105741 -0.068238797 -0.21515109 -410.33953 0 438900 -410.33953 -410.33953 -0.11310607 -0.027565005 -0.33309635 0.021343149 -410.33953 0 439000 -410.33953 -410.33953 -0.17668788 -0.25520657 -0.03746111 -0.23739596 -410.33953 0 439100 -410.33953 -410.33953 -0.15059724 -0.21277206 0.02657054 -0.26559021 -410.33953 0 439200 -410.33953 -410.33953 -0.049275884 -0.07556569 -0.06672129 -0.005540671 -410.33953 0 439221 -410.33953 -410.33953 0.021911006 -0.0043747756 0.054732613 0.015375181 -410.33953 0 Loop time of 1.02292 on 1 procs for 859 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.339280919 -410.339529664 -410.339529664 Force two-norm initial, final = 0.180462 5.30423e-05 Force max component initial, final = 0.133971 4.68604e-05 Final line search alpha, max atom move = 1 4.68604e-05 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89074 | 0.89074 | 0.89074 | 0.0 | 87.08 Neigh | 0.012221 | 0.012221 | 0.012221 | 0.0 | 1.19 Comm | 0.029068 | 0.029068 | 0.029068 | 0.0 | 2.84 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.08 Other | | 0.08984 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439221 -410.29945 -410.29945 82.305407 -201.08205 11.643546 436.35472 -410.29945 0 439300 -410.30056 -410.30056 -11.412421 -18.120794 0.83913915 -16.955608 -410.30056 0 439400 -410.30056 -410.30056 2.8901668 3.5209163 4.5948981 0.55468592 -410.30056 0 439500 -410.30056 -410.30056 0.38772887 0.48445906 0.49844917 0.18027838 -410.30056 0 439600 -410.30056 -410.30056 -0.0041767015 0.0039903817 -0.0041856267 -0.01233486 -410.30056 0 439674 -410.30056 -410.30056 -0.00087444928 0.0018745739 -0.00097625006 -0.0035216717 -410.30056 0 Loop time of 0.583904 on 1 procs for 453 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.299447091 -410.300563442 -410.300563442 Force two-norm initial, final = 0.433177 3.82452e-06 Force max component initial, final = 0.373598 3.0148e-06 Final line search alpha, max atom move = 1 3.0148e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48874 | 0.48874 | 0.48874 | 0.0 | 83.70 Neigh | 0.026704 | 0.026704 | 0.026704 | 0.0 | 4.57 Comm | 0.017445 | 0.017445 | 0.017445 | 0.0 | 2.99 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.08 Other | | 0.05044 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22792 ave 22792 max 22792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22792 Ave neighs/atom = 196.483 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 : 439674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439674 -410.24345 -410.24345 173.44407 -213.09526 58.095487 675.33199 -410.24345 0 439700 -410.24562 -410.24562 75.043953 108.2208 15.262406 101.64865 -410.24562 0 439800 -410.24579 -410.24579 -0.084437657 -0.12989922 -0.38337569 0.25996194 -410.24579 0 439900 -410.24579 -410.24579 0.54094988 0.26693931 1.9588463 -0.602936 -410.24579 0 440000 -410.24579 -410.24579 0.26991934 0.19623624 0.43649461 0.17702718 -410.24579 0 440100 -410.24579 -410.24579 -0.05034767 -0.13547865 -0.090577853 0.075013491 -410.24579 0 440200 -410.24579 -410.24579 -0.00057699495 0.00085507035 0.00054438413 -0.0031304393 -410.24579 0 440300 -410.24579 -410.24579 3.9036572e-05 0.00036266144 -4.4439157e-05 -0.00020111257 -410.24579 0 440400 -410.24579 -410.24579 -3.647779e-07 -5.8775372e-07 -5.2122091e-07 1.4640925e-08 -410.24579 0 440500 -410.24579 -410.24579 -1.8690232e-08 5.5455741e-09 -1.7920297e-08 -4.3695973e-08 -410.24579 0 440507 -410.24579 -410.24579 5.8670695e-10 3.6804607e-10 7.2893013e-09 -5.8972266e-09 -410.24579 0 Loop time of 1.05474 on 1 procs for 833 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.243449956 -410.245789781 -410.245789781 Force two-norm initial, final = 0.638782 1.55713e-11 Force max component initial, final = 0.57825 6.24188e-12 Final line search alpha, max atom move = 1 6.24188e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89943 | 0.89943 | 0.89943 | 0.0 | 85.28 Neigh | 0.029563 | 0.029563 | 0.029563 | 0.0 | 2.80 Comm | 0.031045 | 0.031045 | 0.031045 | 0.0 | 2.94 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.03 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.08 Other | | 0.09352 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440507 -410.17843 -410.17843 238.2921 -224.30742 98.680091 840.50363 -410.17843 0 440600 -410.18181 -410.18181 6.3712955 13.948372 -0.40236059 5.5678746 -410.18181 0 440700 -410.18182 -410.18182 0.42044282 0.84907965 0.19971048 0.21253833 -410.18182 0 440800 -410.18182 -410.18182 -0.040201705 -0.01946909 0.13470556 -0.23584159 -410.18182 0 440900 -410.18182 -410.18182 0.0058155481 -0.036059469 0.057157 -0.0036508862 -410.18182 0 440917 -410.18182 -410.18182 0.0048018002 0.015785621 -0.0038151816 0.002434961 -410.18182 0 Loop time of 0.528608 on 1 procs for 410 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.178427279 -410.181816757 -410.181816757 Force two-norm initial, final = 0.785133 1.86724e-05 Force max component initial, final = 0.719789 1.35248e-05 Final line search alpha, max atom move = 1 1.35248e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43986 | 0.43986 | 0.43986 | 0.0 | 83.21 Neigh | 0.026875 | 0.026875 | 0.026875 | 0.0 | 5.08 Comm | 0.016009 | 0.016009 | 0.016009 | 0.0 | 3.03 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.09 Other | | 0.04529 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22768 ave 22768 max 22768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22768 Ave neighs/atom = 196.276 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 : 440917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440917 -410.11025 -410.11025 239.16528 -308.58419 116.25516 909.82487 -410.11025 0 441000 -410.11397 -410.11397 19.008474 3.1343063 57.465773 -3.5746571 -410.11397 0 441100 -410.114 -410.114 -1.625165 1.1192403 -2.1266992 -3.8680363 -410.114 0 441200 -410.114 -410.114 0.1671425 0.1344953 -0.19876751 0.5656997 -410.114 0 441300 -410.114 -410.114 -0.0050645477 0.037044888 -0.29306253 0.240824 -410.114 0 441400 -410.114 -410.114 -0.013932582 -0.013304301 -0.022619404 -0.0058740411 -410.114 0 441500 -410.114 -410.114 -0.0097633258 -0.0010826193 -0.01751139 -0.010695968 -410.114 0 441600 -410.114 -410.114 -0.006641003 -0.011511065 0.002922021 -0.011333966 -410.114 0 441700 -410.114 -410.114 0.00051870978 -0.00091923249 0.001206388 0.0012689738 -410.114 0 441800 -410.114 -410.114 0.00013115229 0.00026644871 0.00046190932 -0.00033490116 -410.114 0 441900 -410.114 -410.114 3.9990641e-05 0.00011949004 -7.8951972e-05 7.9433854e-05 -410.114 0 442000 -410.114 -410.114 -7.142324e-08 -5.9436997e-09 -2.4162389e-08 -1.8416363e-07 -410.114 0 442100 -410.114 -410.114 -5.8118042e-09 -3.9002786e-09 -4.0919444e-09 -9.4431895e-09 -410.114 0 442185 -410.114 -410.114 3.5505176e-10 -1.9016443e-09 -4.1626985e-09 7.129498e-09 -410.114 0 Loop time of 1.66154 on 1 procs for 1268 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.110245224 -410.1140005 -410.1140005 Force two-norm initial, final = 0.864627 7.36495e-12 Force max component initial, final = 0.779321 6.10583e-12 Final line search alpha, max atom move = 1 6.10583e-12 Iterations, force evaluations = 1268 2536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4223 | 1.4223 | 1.4223 | 0.0 | 85.60 Neigh | 0.041164 | 0.041164 | 0.041164 | 0.0 | 2.48 Comm | 0.047972 | 0.047972 | 0.047972 | 0.0 | 2.89 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.02 Modify | 0.0014851 | 0.0014851 | 0.0014851 | 0.0 | 0.09 Other | | 0.1483 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22880 ave 22880 max 22880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22880 Ave neighs/atom = 197.241 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 : 442185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442185 -410.04307 -410.04307 230.37134 -301.25185 81.220673 911.14521 -410.04307 0 442200 -410.04612 -410.04612 -1.8311229 50.262874 35.966338 -91.722581 -410.04612 0 442300 -410.04665 -410.04665 12.210384 12.589403 8.3186039 15.723146 -410.04665 0 442400 -410.04667 -410.04667 0.15805518 0.2896417 0.2858882 -0.10136437 -410.04667 0 442500 -410.04667 -410.04667 1.0415233 0.8816912 0.82949012 1.4133887 -410.04667 0 442600 -410.04667 -410.04667 0.011000633 -0.013855248 0.021331395 0.025525751 -410.04667 0 442700 -410.04667 -410.04667 0.002191171 -0.017230114 0.018463991 0.0053396364 -410.04667 0 442800 -410.04667 -410.04667 -0.0038955593 -0.0008835122 -0.0068844235 -0.0039187423 -410.04667 0 442840 -410.04667 -410.04667 0.0023425908 0.0069705008 -0.0018899044 0.0019471761 -410.04667 0 Loop time of 0.885131 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 = -410.043066177 -410.046666781 -410.046666781 Force two-norm initial, final = 0.85974 7.06728e-06 Force max component initial, final = 0.780619 5.97469e-06 Final line search alpha, max atom move = 1 5.97469e-06 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72032 | 0.72032 | 0.72032 | 0.0 | 81.38 Neigh | 0.062003 | 0.062003 | 0.062003 | 0.0 | 7.00 Comm | 0.027413 | 0.027413 | 0.027413 | 0.0 | 3.10 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.08 Other | | 0.07451 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22868 ave 22868 max 22868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22868 Ave neighs/atom = 197.138 Neighbor list builds = 106 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 : 442840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442840 -409.98066 -409.98066 185.5533 -329.07626 46.775244 838.96092 -409.98066 0 442900 -409.9836 -409.9836 25.254597 65.544513 31.334813 -21.115533 -409.9836 0 443000 -409.98366 -409.98366 5.0791758 3.2682406 2.9274923 9.0417946 -409.98366 0 443100 -409.98366 -409.98366 4.0819704 1.2245221 0.86798641 10.153403 -409.98366 0 443200 -409.98366 -409.98366 -1.7672138 -1.5030829 -2.8566435 -0.9419149 -409.98366 0 443300 -409.98366 -409.98366 0.083418121 0.068615831 0.089931649 0.091706884 -409.98366 0 443400 -409.98366 -409.98366 -0.46854736 -0.59223606 -0.41142024 -0.40198577 -409.98366 0 443500 -409.98366 -409.98366 -0.016656473 -0.011348018 -0.0099668855 -0.028654515 -409.98366 0 443600 -409.98366 -409.98366 0.01968995 0.035591279 0.011721873 0.011756697 -409.98366 0 443700 -409.98366 -409.98366 0.00073947223 0.0021173936 0.0019174187 -0.0018163956 -409.98366 0 443800 -409.98366 -409.98366 9.8273983e-05 -8.948824e-05 0.0002044419 0.00017986829 -409.98366 0 443900 -409.98366 -409.98366 1.7044942e-05 2.2196945e-05 1.2954063e-05 1.5983817e-05 -409.98366 0 443987 -409.98366 -409.98366 -2.3746522e-08 -6.8476172e-08 -3.5765527e-08 3.3002132e-08 -409.98366 0 Loop time of 1.47156 on 1 procs for 1147 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.980663283 -409.983664202 -409.983664202 Force two-norm initial, final = 0.804215 8.43106e-11 Force max component initial, final = 0.718922 5.87029e-11 Final line search alpha, max atom move = 1 5.87029e-11 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2198 | 1.2198 | 1.2198 | 0.0 | 82.89 Neigh | 0.079671 | 0.079671 | 0.079671 | 0.0 | 5.41 Comm | 0.044639 | 0.044639 | 0.044639 | 0.0 | 3.03 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.02 Modify | 0.0012577 | 0.0012577 | 0.0012577 | 0.0 | 0.09 Other | | 0.126 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 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 : 443987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443987 -409.92572 -409.92572 138.96643 -317.6533 17.819472 716.73312 -409.92572 0 444000 -409.92762 -409.92762 56.159439 29.149346 -21.341913 160.67089 -409.92762 0 444100 -409.92791 -409.92791 8.1717663 -1.967199 -18.062012 44.54451 -409.92791 0 444200 -409.92793 -409.92793 3.9220756 7.7106705 5.5070198 -1.4514635 -409.92793 0 444300 -409.92793 -409.92793 0.87242535 0.41302661 2.3620507 -0.15780127 -409.92793 0 444400 -409.92793 -409.92793 0.0066295931 -0.02404415 0.066275539 -0.02234261 -409.92793 0 444500 -409.92793 -409.92793 -0.039893024 -0.075804548 -0.0057613616 -0.038113164 -409.92793 0 444542 -409.92793 -409.92793 -0.0076035554 -0.0095830644 -0.015043195 0.0018155934 -409.92793 0 Loop time of 0.806567 on 1 procs for 555 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.925722526 -409.927933342 -409.927933342 Force two-norm initial, final = 0.698721 1.6033e-05 Force max component initial, final = 0.614287 1.2894e-05 Final line search alpha, max atom move = 1 1.2894e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60969 | 0.60969 | 0.60969 | 0.0 | 75.59 Neigh | 0.10577 | 0.10577 | 0.10577 | 0.0 | 13.11 Comm | 0.027047 | 0.027047 | 0.027047 | 0.0 | 3.35 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.08 Other | | 0.0633 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22872 ave 22872 max 22872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22872 Ave neighs/atom = 197.172 Neighbor list builds = 184 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444542 -409.87958 -409.87958 97.08769 -270.79462 -4.9558903 567.01358 -409.87958 0 444600 -409.88101 -409.88101 6.9362437 -1.3823252 1.8826379 20.308418 -409.88101 0 444700 -409.88105 -409.88105 -0.40739138 -1.763773 1.1741156 -0.63251675 -409.88105 0 444800 -409.88105 -409.88105 0.14988142 0.14889008 0.11498065 0.18577353 -409.88105 0 444900 -409.88105 -409.88105 -0.064254322 0.030097967 -0.13779834 -0.085062591 -409.88105 0 445000 -409.88105 -409.88105 0.0049835333 0.004387717 0.0075548265 0.0030080562 -409.88105 0 445100 -409.88105 -409.88105 8.1515897e-05 2.8168104e-05 0.00013736474 7.9014849e-05 -409.88105 0 445200 -409.88105 -409.88105 3.8938173e-06 1.3683025e-05 -1.4119773e-05 1.21182e-05 -409.88105 0 445218 -409.88105 -409.88105 3.6930372e-05 5.4612138e-05 1.4722583e-05 4.1456394e-05 -409.88105 0 Loop time of 0.881143 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 = -409.879584097 -409.881047644 -409.881047644 Force two-norm initial, final = 0.560836 6.02923e-08 Force max component initial, final = 0.486031 4.68249e-08 Final line search alpha, max atom move = 1 4.68249e-08 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75092 | 0.75092 | 0.75092 | 0.0 | 85.22 Neigh | 0.024888 | 0.024888 | 0.024888 | 0.0 | 2.82 Comm | 0.025612 | 0.025612 | 0.025612 | 0.0 | 2.91 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.09 Other | | 0.07881 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22860 ave 22860 max 22860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22860 Ave neighs/atom = 197.069 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 : 445218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445218 -409.84383 -409.84383 54.991596 -211.92592 -28.242227 405.14293 -409.84383 0 445300 -409.84463 -409.84463 -0.76079069 0.10495059 0.091106021 -2.4784287 -409.84463 0 445400 -409.84464 -409.84464 -0.22339542 0.2147424 -0.991968 0.10703933 -409.84464 0 445500 -409.84464 -409.84464 -0.19247226 -0.29587066 0.027734901 -0.30928103 -409.84464 0 445600 -409.84464 -409.84464 -0.016986637 -0.019474095 0.016044591 -0.047530408 -409.84464 0 445700 -409.84464 -409.84464 -0.024248055 -0.03929859 -0.035164754 0.0017191789 -409.84464 0 445718 -409.84464 -409.84464 0.013775564 0.054906399 -0.01925771 0.0056780015 -409.84464 0 Loop time of 0.604726 on 1 procs for 500 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.843827107 -409.844638919 -409.844638919 Force two-norm initial, final = 0.40991 5.08097e-05 Force max component initial, final = 0.347314 4.70782e-05 Final line search alpha, max atom move = 1 4.70782e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51149 | 0.51149 | 0.51149 | 0.0 | 84.58 Neigh | 0.022362 | 0.022362 | 0.022362 | 0.0 | 3.70 Comm | 0.017973 | 0.017973 | 0.017973 | 0.0 | 2.97 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.09 Other | | 0.05227 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22856 ave 22856 max 22856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22856 Ave neighs/atom = 197.034 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 : 445718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445718 -409.81958 -409.81958 19.979675 -139.00572 -47.058606 246.00335 -409.81958 0 445800 -409.81992 -409.81992 -8.590154 -13.280578 -1.8171508 -10.672733 -409.81992 0 445900 -409.81993 -409.81993 2.1620758 1.9394393 3.1025813 1.4442068 -409.81993 0 446000 -409.81993 -409.81993 -0.0026120322 0.020733912 0.0079996295 -0.036569638 -409.81993 0 446100 -409.81993 -409.81993 -0.00031518117 -0.00063961699 -0.00013473802 -0.00017118849 -409.81993 0 446200 -409.81993 -409.81993 -2.54708e-05 -8.8732226e-05 -7.1964073e-05 8.4283898e-05 -409.81993 0 446300 -409.81993 -409.81993 -3.6898388e-09 -3.0395503e-08 3.5521816e-09 1.5773805e-08 -409.81993 0 446400 -409.81993 -409.81993 -1.4541999e-09 5.4420768e-09 -1.293661e-09 -8.5110154e-09 -409.81993 0 446500 -409.81993 -409.81993 5.4658532e-09 7.1546661e-09 2.3081978e-09 6.9346958e-09 -409.81993 0 446599 -409.81993 -409.81993 1.9098855e-09 4.4442293e-09 8.9017397e-10 3.9525305e-10 -409.81993 0 Loop time of 1.0823 on 1 procs for 881 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.819584985 -409.819926094 -409.819926094 Force two-norm initial, final = 0.257417 4.831e-12 Force max component initial, final = 0.210904 3.81055e-12 Final line search alpha, max atom move = 1 3.81055e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93736 | 0.93736 | 0.93736 | 0.0 | 86.61 Neigh | 0.016189 | 0.016189 | 0.016189 | 0.0 | 1.50 Comm | 0.031149 | 0.031149 | 0.031149 | 0.0 | 2.88 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.0010138 | 0.0010138 | 0.0010138 | 0.0 | 0.09 Other | | 0.09641 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22840 ave 22840 max 22840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22840 Ave neighs/atom = 196.897 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 : 446599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446599 -409.80741 -409.80741 2.9272369 -52.028308 -48.785321 109.59534 -409.80741 0 446600 -409.80742 -409.80742 -5.5570292 -4.7423231 -4.0985897 -7.8301747 -409.80742 0 446700 -409.80749 -409.80749 0.30300542 1.1744348 0.33682849 -0.60224708 -409.80749 0 446800 -409.80749 -409.80749 -0.39913698 -0.093050707 -0.65278342 -0.45157682 -409.80749 0 446900 -409.80749 -409.80749 -6.8716631e-05 -0.00014252494 -4.8132199e-05 -1.549275e-05 -409.80749 0 447000 -409.80749 -409.80749 -3.0801081e-06 -3.5727091e-06 -5.4590402e-06 -2.0857516e-07 -409.80749 0 447100 -409.80749 -409.80749 -8.0727244e-10 -1.8493765e-09 4.0660088e-09 -4.6384496e-09 -409.80749 0 447155 -409.80749 -409.80749 -1.7498006e-09 -8.4824282e-09 1.211588e-08 -8.8828532e-09 -409.80749 0 Loop time of 0.687917 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 = -409.807414523 -409.807493421 -409.807493421 Force two-norm initial, final = 0.118332 2.20337e-11 Force max component initial, final = 0.0939621 1.0388e-11 Final line search alpha, max atom move = 1 1.0388e-11 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5937 | 0.5937 | 0.5937 | 0.0 | 86.30 Neigh | 0.011807 | 0.011807 | 0.011807 | 0.0 | 1.72 Comm | 0.019805 | 0.019805 | 0.019805 | 0.0 | 2.88 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.09 Other | | 0.06188 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22820 ave 22820 max 22820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22820 Ave neighs/atom = 196.724 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 : 447155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447155 -409.80759 -409.80759 -8.5839825 36.58548 -42.801812 -19.535615 -409.80759 0 447200 -409.8076 -409.8076 0.24962202 0.2475315 -0.26200575 0.76334032 -409.8076 0 447300 -409.8076 -409.8076 0.56442381 0.47897998 0.4220825 0.79220896 -409.8076 0 447400 -409.8076 -409.8076 -0.31555719 -0.11466075 -0.21976285 -0.61224796 -409.8076 0 447500 -409.8076 -409.8076 -0.00050002618 0.011967814 0.0070602532 -0.020528146 -409.8076 0 447600 -409.8076 -409.8076 0.0012258904 0.0031852185 -0.0012350594 0.001727512 -409.8076 0 447700 -409.8076 -409.8076 0.0002494589 0.00020220162 0.0003251663 0.00022100878 -409.8076 0 447800 -409.8076 -409.8076 2.2478532e-07 -4.0407408e-07 -6.9662809e-07 1.7750581e-06 -409.8076 0 447900 -409.8076 -409.8076 1.0642295e-08 1.4773199e-08 1.0139368e-08 7.0143173e-09 -409.8076 0 447988 -409.8076 -409.8076 9.9792027e-09 6.5414325e-09 7.1126421e-09 1.6283533e-08 -409.8076 0 Loop time of 1.02331 on 1 procs for 833 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.80759026 -409.807598123 -409.807598123 Force two-norm initial, final = 0.0522641 1.68597e-11 Force max component initial, final = 0.0366968 1.39609e-11 Final line search alpha, max atom move = 1 1.39609e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8986 | 0.8986 | 0.8986 | 0.0 | 87.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029273 | 0.029273 | 0.029273 | 0.0 | 2.86 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.02 Modify | 0.00091577 | 0.00091577 | 0.00091577 | 0.0 | 0.09 Other | | 0.0943 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22808 ave 22808 max 22808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22808 Ave neighs/atom = 196.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447988 -409.82013 -409.82013 -19.748229 125.18864 -37.771628 -146.6617 -409.82013 0 448000 -409.82024 -409.82024 1.1888394 9.3857831 -1.0730856 -4.7461794 -409.82024 0 448100 -409.82025 -409.82025 -3.2779592 -4.1735664 -2.8310901 -2.8292212 -409.82025 0 448200 -409.82025 -409.82025 -0.41750024 -0.28248478 -0.47841535 -0.49160058 -409.82025 0 448300 -409.82025 -409.82025 -0.40248532 -0.6466905 -0.458651 -0.10211448 -409.82025 0 448400 -409.82025 -409.82025 -0.17823101 -0.43572473 -0.13911504 0.040146752 -409.82025 0 448500 -409.82025 -409.82025 -0.0015959528 0.0096686719 -0.009500686 -0.0049558442 -409.82025 0 448600 -409.82025 -409.82025 -0.00015821991 6.3642828e-05 -0.00013628878 -0.00040201379 -409.82025 0 448700 -409.82025 -409.82025 -2.8101593e-08 2.0274813e-07 1.0779834e-07 -3.9485125e-07 -409.82025 0 448727 -409.82025 -409.82025 2.5058778e-08 -1.4359275e-07 1.7332667e-07 4.5442412e-08 -409.82025 0 Loop time of 0.88796 on 1 procs for 739 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.820133968 -409.820251959 -409.820251959 Force two-norm initial, final = 0.173956 7.49968e-10 Force max component initial, final = 0.125742 1.64608e-10 Final line search alpha, max atom move = 1 1.64608e-10 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77197 | 0.77197 | 0.77197 | 0.0 | 86.94 Neigh | 0.010591 | 0.010591 | 0.010591 | 0.0 | 1.19 Comm | 0.025558 | 0.025558 | 0.025558 | 0.0 | 2.88 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.09 Other | | 0.07889 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22900 ave 22900 max 22900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22900 Ave neighs/atom = 197.414 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 : 448727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448727 -409.84486 -409.84486 -28.486782 213.41418 -32.353665 -266.52086 -409.84486 0 448800 -409.84525 -409.84525 -9.6976091 -18.828809 -11.745579 1.4815609 -409.84525 0 448900 -409.84526 -409.84526 1.8186713 1.3707292 0.97422662 3.111058 -409.84526 0 449000 -409.84526 -409.84526 0.14157159 -0.12664347 -0.083852385 0.63521064 -409.84526 0 449100 -409.84526 -409.84526 0.14021991 0.021999749 0.11245395 0.28620602 -409.84526 0 449200 -409.84526 -409.84526 0.042579043 0.14746619 -0.046336744 0.026607685 -409.84526 0 449300 -409.84526 -409.84526 -0.00038292948 0.0016961154 0.0066614602 -0.0095063641 -409.84526 0 449305 -409.84526 -409.84526 0.0060535966 0.016105875 0.0024478942 -0.00039297906 -409.84526 0 Loop time of 0.728736 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 = -409.844861877 -409.845258798 -409.845258798 Force two-norm initial, final = 0.304744 1.49047e-05 Force max component initial, final = 0.228498 1.38056e-05 Final line search alpha, max atom move = 1 1.38056e-05 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60845 | 0.60845 | 0.60845 | 0.0 | 83.49 Neigh | 0.034471 | 0.034471 | 0.034471 | 0.0 | 4.73 Comm | 0.022071 | 0.022071 | 0.022071 | 0.0 | 3.03 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.08 Other | | 0.06299 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22936 ave 22936 max 22936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22936 Ave neighs/atom = 197.724 Neighbor list builds = 62 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 : 449305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449305 -409.88134 -409.88134 -32.975612 300.92683 -25.709751 -374.14391 -409.88134 0 449400 -409.88215 -409.88215 -4.5049889 -0.86059911 -12.804501 0.15013388 -409.88215 0 449500 -409.88215 -409.88215 0.36797985 -0.4204968 2.2816397 -0.75720335 -409.88215 0 449600 -409.88215 -409.88215 0.023858162 -0.030558031 0.0093517052 0.092780811 -409.88215 0 449700 -409.88215 -409.88215 -0.021599281 -0.011741752 -0.03058737 -0.022468723 -409.88215 0 449800 -409.88215 -409.88215 -0.00043589123 -0.0002476573 -0.00031309258 -0.00074692381 -409.88215 0 449900 -409.88215 -409.88215 -5.1701197e-05 -3.3148059e-05 -6.7981515e-05 -5.3974017e-05 -409.88215 0 449906 -409.88215 -409.88215 -1.2168364e-05 -1.5921174e-05 -6.4791037e-06 -1.4104815e-05 -409.88215 0 Loop time of 0.744903 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 = -409.881340998 -409.88215491 -409.88215491 Force two-norm initial, final = 0.427811 2.07612e-08 Force max component initial, final = 0.320752 1.36457e-08 Final line search alpha, max atom move = 1 1.36457e-08 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62596 | 0.62596 | 0.62596 | 0.0 | 84.03 Neigh | 0.030846 | 0.030846 | 0.030846 | 0.0 | 4.14 Comm | 0.022524 | 0.022524 | 0.022524 | 0.0 | 3.02 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.08 Other | | 0.06481 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22924 ave 22924 max 22924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22924 Ave neighs/atom = 197.621 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 : 449906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449906 -409.92878 -409.92878 -42.460468 372.85556 -20.041176 -480.19579 -409.92878 0 450000 -409.93011 -409.93011 5.0862853 14.069881 6.5726808 -5.3837057 -409.93011 0 450100 -409.93012 -409.93012 -10.910103 -10.294121 -11.07391 -11.362279 -409.93012 0 450200 -409.93012 -409.93012 -0.58134893 -0.62798923 -0.58838794 -0.52766963 -409.93012 0 450300 -409.93012 -409.93012 -0.33337148 -0.30015844 -0.12016733 -0.57978868 -409.93012 0 450400 -409.93012 -409.93012 -0.16103831 -0.32812542 -0.2277645 0.072775004 -409.93012 0 450500 -409.93012 -409.93012 -0.097471278 -0.12661456 -0.094944331 -0.070854943 -409.93012 0 450506 -409.93012 -409.93012 -0.0065778455 -0.047505564 -0.054462228 0.082234255 -409.93012 0 Loop time of 0.772058 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 = -409.928777854 -409.930122493 -409.930122493 Force two-norm initial, final = 0.541521 0.000115225 Force max component initial, final = 0.411646 7.05059e-05 Final line search alpha, max atom move = 1 7.05059e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60602 | 0.60602 | 0.60602 | 0.0 | 78.49 Neigh | 0.07804 | 0.07804 | 0.07804 | 0.0 | 10.11 Comm | 0.02509 | 0.02509 | 0.02509 | 0.0 | 3.25 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.08 Other | | 0.06212 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22960 ave 22960 max 22960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22960 Ave neighs/atom = 197.931 Neighbor list builds = 136 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 : 450506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450506 -409.98542 -409.98542 -68.632341 409.42221 -17.675373 -597.64385 -409.98542 0 450600 -409.98741 -409.98741 -3.7468061 -0.47724375 -9.8683341 -0.89484038 -409.98741 0 450700 -409.98742 -409.98742 -0.10453421 -0.48377129 0.27895134 -0.10878267 -409.98742 0 450800 -409.98742 -409.98742 -0.055281813 -0.11997197 0.033970154 -0.079843624 -409.98742 0 450900 -409.98742 -409.98742 -0.00018476878 -0.0024985655 -0.00069254167 0.0026368009 -409.98742 0 451000 -409.98742 -409.98742 -9.8324604e-05 0.0032468984 0.0023420767 -0.0058839489 -409.98742 0 451100 -409.98742 -409.98742 -0.00026546533 -0.00026114471 -0.00043233363 -0.00010291764 -409.98742 0 451122 -409.98742 -409.98742 2.0595375e-05 6.8353967e-05 -5.2931548e-06 -1.2746882e-06 -409.98742 0 Loop time of 0.806216 on 1 procs for 616 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.985424644 -409.987415444 -409.987415444 Force two-norm initial, final = 0.645227 6.56921e-08 Force max component initial, final = 0.512289 5.85694e-08 Final line search alpha, max atom move = 1 5.85694e-08 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67765 | 0.67765 | 0.67765 | 0.0 | 84.05 Neigh | 0.031844 | 0.031844 | 0.031844 | 0.0 | 3.95 Comm | 0.024279 | 0.024279 | 0.024279 | 0.0 | 3.01 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.09 Other | | 0.07162 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22972 ave 22972 max 22972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22972 Ave neighs/atom = 198.034 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 : 451122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451122 -410.04862 -410.04862 -123.80637 371.86443 -36.021281 -707.26225 -410.04862 0 451200 -410.05123 -410.05123 -31.779238 -1.8105603 2.0487665 -95.575921 -410.05123 0 451300 -410.05128 -410.05128 5.8729145 7.5113335 7.8592567 2.2481533 -410.05128 0 451400 -410.05128 -410.05128 3.1978871 3.9848102 4.0625504 1.5463009 -410.05128 0 451500 -410.05129 -410.05129 -0.024238069 0.13078989 -0.087771236 -0.11573286 -410.05129 0 451600 -410.05129 -410.05129 0.026175306 0.22638132 -0.081064541 -0.066790864 -410.05129 0 451668 -410.05129 -410.05129 0.01016944 0.0060824606 0.017726292 0.0066995682 -410.05129 0 Loop time of 0.781095 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 = -410.048616577 -410.051285657 -410.051285657 Force two-norm initial, final = 0.714027 4.38564e-05 Force max component initial, final = 0.606192 1.51925e-05 Final line search alpha, max atom move = 1 1.51925e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56951 | 0.56951 | 0.56951 | 0.0 | 72.91 Neigh | 0.12293 | 0.12293 | 0.12293 | 0.0 | 15.74 Comm | 0.027535 | 0.027535 | 0.027535 | 0.0 | 3.53 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.07 Other | | 0.06045 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22772 ave 22772 max 22772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22772 Ave neighs/atom = 196.31 Neighbor list builds = 223 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 : 451668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451668 -410.11499 -410.11499 -173.21808 311.92776 -47.916556 -783.66544 -410.11499 0 451700 -410.11804 -410.11804 7.5963166 25.989519 -8.9828247 5.7822552 -410.11804 0 451800 -410.11822 -410.11822 8.0551301 12.505332 7.9907883 3.6692698 -410.11822 0 451900 -410.11823 -410.11823 2.2531944 3.9564142 1.6532204 1.1499485 -410.11823 0 452000 -410.11823 -410.11823 0.98392808 1.1405028 0.52563484 1.2856466 -410.11823 0 452100 -410.11823 -410.11823 0.0055061012 0.0038723001 -0.0022825917 0.014928595 -410.11823 0 452106 -410.11823 -410.11823 0.015357633 0.020506921 0.00027189146 0.025294086 -410.11823 0 Loop time of 0.582614 on 1 procs for 438 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.114992912 -410.118226595 -410.118226595 Force two-norm initial, final = 0.755505 3.09661e-05 Force max component initial, final = 0.671583 2.16803e-05 Final line search alpha, max atom move = 1 2.16803e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4791 | 0.4791 | 0.4791 | 0.0 | 82.23 Neigh | 0.033774 | 0.033774 | 0.033774 | 0.0 | 5.80 Comm | 0.018183 | 0.018183 | 0.018183 | 0.0 | 3.12 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.09 Other | | 0.05094 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22753 ave 22753 max 22753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22753 Ave neighs/atom = 196.147 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 : 452106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452106 -410.18233 -410.18233 -204.38125 267.01393 -70.334095 -809.82358 -410.18233 0 452200 -410.18577 -410.18577 18.222309 18.225491 19.92397 16.517466 -410.18577 0 452300 -410.18578 -410.18578 -2.1122112 -2.4218806 -1.9490771 -1.965676 -410.18578 0 452400 -410.18578 -410.18578 0.066017441 -0.0016770359 0.091768455 0.1079609 -410.18578 0 452500 -410.18578 -410.18578 0.080035079 -0.023351515 0.21145472 0.052002027 -410.18578 0 452600 -410.18578 -410.18578 0.00078601466 -0.0044437049 0.0026480955 0.0041536533 -410.18578 0 452700 -410.18578 -410.18578 0.0098486486 0.00050968398 0.017084463 0.011951799 -410.18578 0 452800 -410.18578 -410.18578 0.006843438 0.0021264416 0.010904283 0.0074995895 -410.18578 0 452900 -410.18578 -410.18578 8.8321863e-05 -4.7359496e-05 0.00018341997 0.00012890512 -410.18578 0 452926 -410.18578 -410.18578 0.0025580912 0.0020089242 0.0026069016 0.0030584477 -410.18578 0 Loop time of 1.03564 on 1 procs for 820 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.182326876 -410.185777235 -410.185777235 Force two-norm initial, final = 0.765402 3.91065e-06 Force max component initial, final = 0.69387 2.62095e-06 Final line search alpha, max atom move = 1 2.62095e-06 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85889 | 0.85889 | 0.85889 | 0.0 | 82.93 Neigh | 0.05361 | 0.05361 | 0.05361 | 0.0 | 5.18 Comm | 0.031692 | 0.031692 | 0.031692 | 0.0 | 3.06 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.09 Other | | 0.09037 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22760 ave 22760 max 22760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22760 Ave neighs/atom = 196.207 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452926 -410.24707 -410.24707 -221.46793 153.92078 -49.300088 -769.02448 -410.24707 0 453000 -410.25015 -410.25015 18.153774 5.0875769 24.02547 25.348275 -410.25015 0 453100 -410.25016 -410.25016 0.74769134 0.7067576 1.5985238 -0.062207361 -410.25016 0 453200 -410.25016 -410.25016 0.175348 0.2357118 0.26879864 0.021533568 -410.25016 0 453300 -410.25016 -410.25016 -0.14582342 -0.5196905 -0.25066317 0.3328834 -410.25016 0 453400 -410.25016 -410.25016 0.014931566 0.0051276765 0.0056051972 0.034061823 -410.25016 0 453500 -410.25016 -410.25016 0.052924362 0.084151578 0.023639178 0.05098233 -410.25016 0 453591 -410.25016 -410.25016 -0.00041280803 -0.0011690432 -0.0010235758 0.00095419492 -410.25016 0 Loop time of 0.785804 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 = -410.247065221 -410.250160798 -410.250160798 Force two-norm initial, final = 0.704987 3.51577e-06 Force max component initial, final = 0.658767 1.00102e-06 Final line search alpha, max atom move = 1 1.00102e-06 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66491 | 0.66491 | 0.66491 | 0.0 | 84.62 Neigh | 0.028949 | 0.028949 | 0.028949 | 0.0 | 3.68 Comm | 0.023474 | 0.023474 | 0.023474 | 0.0 | 2.99 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.09 Other | | 0.06763 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22784 ave 22784 max 22784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22784 Ave neighs/atom = 196.414 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 : 453591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453591 -410.30315 -410.30315 -222.13471 60.00784 -22.740016 -703.67195 -410.30315 0 453600 -410.30498 -410.30498 -227.75626 81.740595 -398.89902 -366.11035 -410.30498 0 453700 -410.30551 -410.30551 7.7345115 -29.479077 17.932664 34.749947 -410.30551 0 453800 -410.30552 -410.30552 1.0599495 1.0580085 1.1924476 0.92939238 -410.30552 0 453900 -410.30552 -410.30552 1.2994073 1.0864265 1.0990467 1.7127488 -410.30552 0 454000 -410.30552 -410.30552 -0.43947652 -0.99189625 -0.16854696 -0.15798636 -410.30552 0 454100 -410.30552 -410.30552 0.30290641 0.12937447 0.11673568 0.66260908 -410.30552 0 454200 -410.30552 -410.30552 -0.013764182 -0.013772926 -0.0045611108 -0.022958509 -410.30552 0 454300 -410.30552 -410.30552 -0.0013884899 0.0091912163 0.0012035358 -0.014560222 -410.30552 0 454400 -410.30552 -410.30552 2.2806041e-05 -6.6341355e-05 0.00015777317 -2.3013695e-05 -410.30552 0 454500 -410.30552 -410.30552 -4.9194962e-08 -2.2887823e-08 -5.6283168e-08 -6.8413896e-08 -410.30552 0 454600 -410.30552 -410.30552 1.6623489e-10 4.371534e-09 -1.2327503e-08 8.4546738e-09 -410.30552 0 454678 -410.30552 -410.30552 -1.3000614e-09 -1.7922832e-09 -1.9108812e-09 -1.9701982e-10 -410.30552 0 Loop time of 1.31678 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 = -410.303154857 -410.305518361 -410.305518361 Force two-norm initial, final = 0.631566 3.01225e-12 Force max component initial, final = 0.602648 1.63625e-12 Final line search alpha, max atom move = 1 1.63625e-12 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1138 | 1.1138 | 1.1138 | 0.0 | 84.59 Neigh | 0.046346 | 0.046346 | 0.046346 | 0.0 | 3.52 Comm | 0.039293 | 0.039293 | 0.039293 | 0.0 | 2.98 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.02 Modify | 0.0011663 | 0.0011663 | 0.0011663 | 0.0 | 0.09 Other | | 0.1159 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22792 ave 22792 max 22792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22792 Ave neighs/atom = 196.483 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454678 -410.3441 -410.3441 -198.37557 -36.812968 8.5254246 -566.83917 -410.3441 0 454700 -410.34532 -410.34532 -5.1160078 9.9791623 -30.666054 5.3388681 -410.34532 0 454800 -410.34546 -410.34546 2.5632917 -2.3502136 1.4573371 8.5827516 -410.34546 0 454900 -410.34546 -410.34546 1.0929033 1.8782954 -1.2454114 2.6458258 -410.34546 0 455000 -410.34546 -410.34546 -0.099662371 -0.062776389 -0.12588589 -0.11032483 -410.34546 0 455100 -410.34546 -410.34546 0.0023593748 -0.023416325 0.019306607 0.011187843 -410.34546 0 455200 -410.34546 -410.34546 -0.00053062548 -0.00041414892 -0.00044314937 -0.00073457816 -410.34546 0 455300 -410.34546 -410.34546 1.5973351e-06 1.2765054e-06 2.0560965e-06 1.4594035e-06 -410.34546 0 455400 -410.34546 -410.34546 4.1201905e-07 4.0846992e-07 3.2711132e-07 5.0047591e-07 -410.34546 0 455500 -410.34546 -410.34546 -2.2114977e-08 -3.8691094e-08 -2.2280449e-09 -2.5425794e-08 -410.34546 0 455587 -410.34546 -410.34546 -5.7377109e-09 -5.9638384e-09 -4.1140593e-09 -7.1352351e-09 -410.34546 0 Loop time of 1.0775 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 = -410.344103053 -410.345459891 -410.345459891 Force two-norm initial, final = 0.504391 8.80653e-12 Force max component initial, final = 0.485364 6.11018e-12 Final line search alpha, max atom move = 1 6.11018e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92546 | 0.92546 | 0.92546 | 0.0 | 85.89 Neigh | 0.024078 | 0.024078 | 0.024078 | 0.0 | 2.23 Comm | 0.031603 | 0.031603 | 0.031603 | 0.0 | 2.93 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 0.09 Other | | 0.09517 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 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 : 455587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455587 -410.36541 -410.36541 -133.55495 -132.82918 42.338847 -310.17453 -410.36541 0 455600 -410.36572 -410.36572 -21.680668 -24.59188 -15.365113 -25.085012 -410.36572 0 455700 -410.36579 -410.36579 0.32493411 -2.0875022 -1.4644396 4.5267441 -410.36579 0 455800 -410.36579 -410.36579 0.061191261 0.5269892 -0.83459492 0.4911795 -410.36579 0 455900 -410.36579 -410.36579 -0.58616883 -0.7867232 -0.23291685 -0.73886644 -410.36579 0 455922 -410.36579 -410.36579 -0.042132589 -0.0044433596 -0.13430938 0.012354977 -410.36579 0 Loop time of 0.459949 on 1 procs for 335 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.36541079 -410.365794796 -410.365794796 Force two-norm initial, final = 0.299257 0.000126272 Force max component initial, final = 0.265549 0.000114967 Final line search alpha, max atom move = 1 0.000114967 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36634 | 0.36634 | 0.36634 | 0.0 | 79.65 Neigh | 0.038715 | 0.038715 | 0.038715 | 0.0 | 8.42 Comm | 0.014758 | 0.014758 | 0.014758 | 0.0 | 3.21 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.09 Other | | 0.03964 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 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 : 455922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455922 -410.36361 -410.36361 -58.059172 -220.4095 64.290769 -18.058782 -410.36361 0 456000 -410.36367 -410.36367 -1.8214231 -2.291856 -1.855407 -1.3170062 -410.36367 0 456100 -410.36367 -410.36367 -1.7840393 -1.6985969 -2.1529152 -1.5006059 -410.36367 0 456200 -410.36367 -410.36367 -1.00247 -1.5499975 -1.0263509 -0.43106142 -410.36367 0 456300 -410.36367 -410.36367 3.6964759 4.3964491 4.6664951 2.0264833 -410.36367 0 456400 -410.36367 -410.36367 0.79450227 1.0046812 1.8078629 -0.42903729 -410.36367 0 456500 -410.36367 -410.36367 -0.23840323 -0.31208008 -0.41943118 0.016301566 -410.36367 0 456600 -410.36367 -410.36367 -0.02882851 -0.035549517 -0.039001934 -0.01193408 -410.36367 0 456700 -410.36367 -410.36367 -0.015290961 -0.015219623 -0.010659207 -0.019994052 -410.36367 0 456800 -410.36367 -410.36367 -7.3332353e-05 -0.00015961557 -0.00013315169 7.2770199e-05 -410.36367 0 456802 -410.36367 -410.36367 0.001923316 0.0022007198 0.0017038936 0.0018653348 -410.36367 0 Loop time of 1.04286 on 1 procs for 880 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.363614536 -410.363670113 -410.363670113 Force two-norm initial, final = 0.198728 2.88056e-06 Force max component initial, final = 0.18868 1.8841e-06 Final line search alpha, max atom move = 1 1.8841e-06 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91173 | 0.91173 | 0.91173 | 0.0 | 87.43 Neigh | 0.0052087 | 0.0052087 | 0.0052087 | 0.0 | 0.50 Comm | 0.029748 | 0.029748 | 0.029748 | 0.0 | 2.85 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.09 Other | | 0.09504 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22808 ave 22808 max 22808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22808 Ave neighs/atom = 196.621 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456802 -410.33873 -410.33873 50.461307 -243.59761 118.76927 276.21226 -410.33873 0 456900 -410.33923 -410.33923 2.4922074 1.7600841 0.84504816 4.8714899 -410.33923 0 457000 -410.33924 -410.33924 -1.0968966 -0.19785726 0.0061158834 -3.0989486 -410.33924 0 457100 -410.33924 -410.33924 0.042687094 0.1890532 0.12885261 -0.18984453 -410.33924 0 457189 -410.33924 -410.33924 0.00069472221 -0.0095120615 0.0042928292 0.007303399 -410.33924 0 Loop time of 0.503011 on 1 procs for 387 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.338733113 -410.339235513 -410.339235513 Force two-norm initial, final = 0.343089 1.20208e-05 Force max component initial, final = 0.236441 8.14449e-06 Final line search alpha, max atom move = 1 8.14449e-06 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42514 | 0.42514 | 0.42514 | 0.0 | 84.52 Neigh | 0.016845 | 0.016845 | 0.016845 | 0.0 | 3.35 Comm | 0.01506 | 0.01506 | 0.01506 | 0.0 | 2.99 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.09 Other | | 0.04546 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22808 ave 22808 max 22808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22808 Ave neighs/atom = 196.621 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 : 457189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457189 -410.29556 -410.29556 151.75587 -235.72342 164.06621 526.9248 -410.29556 0 457200 -410.29678 -410.29678 -17.400323 52.759613 36.262322 -141.2229 -410.29678 0 457300 -410.29699 -410.29699 15.490102 6.3807383 1.4400387 38.649528 -410.29699 0 457400 -410.297 -410.297 7.4442524 4.5277287 3.0825636 14.722465 -410.297 0 457500 -410.297 -410.297 2.9403852 1.3186776 0.36768219 7.1347958 -410.297 0 457600 -410.297 -410.297 -2.2833624 -2.1921321 -3.0847547 -1.5732004 -410.297 0 457700 -410.297 -410.297 0.022035541 -0.14655042 0.15638861 0.056268439 -410.297 0 457800 -410.297 -410.297 0.040769793 0.073350525 0.053883062 -0.0049242072 -410.297 0 457900 -410.297 -410.297 0.0015449402 0.00067862767 0.0019841965 0.0019719966 -410.297 0 458000 -410.297 -410.297 0.0048019545 0.010699321 0.0016873147 0.0020192278 -410.297 0 458100 -410.297 -410.297 0.0014711987 -0.00018074132 0.0019979931 0.0025963442 -410.297 0 458200 -410.297 -410.297 0.0051913806 0.0092126277 0.00087630262 0.0054852115 -410.297 0 458300 -410.297 -410.297 -0.00029724962 -0.00017717127 -0.00037907219 -0.00033550539 -410.297 0 458400 -410.297 -410.297 -3.6357586e-06 -1.1203472e-05 -1.0692661e-05 1.0988857e-05 -410.297 0 458429 -410.297 -410.297 7.8475161e-07 3.8169679e-07 1.4239614e-06 5.4859667e-07 -410.297 0 Loop time of 1.59931 on 1 procs for 1240 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.295557782 -410.297003571 -410.297003571 Force two-norm initial, final = 0.535796 1.63901e-09 Force max component initial, final = 0.451074 1.21895e-09 Final line search alpha, max atom move = 1 1.21895e-09 Iterations, force evaluations = 1240 2480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3222 | 1.3222 | 1.3222 | 0.0 | 82.67 Neigh | 0.08699 | 0.08699 | 0.08699 | 0.0 | 5.44 Comm | 0.049076 | 0.049076 | 0.049076 | 0.0 | 3.07 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.02 Modify | 0.0013933 | 0.0013933 | 0.0013933 | 0.0 | 0.09 Other | | 0.1393 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22700 ave 22700 max 22700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22700 Ave neighs/atom = 195.69 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 : 458429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458429 -410.24094 -410.24094 205.97728 -279.71291 198.6587 698.98606 -410.24094 0 458500 -410.24316 -410.24316 35.866564 42.962863 66.384696 -1.7478672 -410.24316 0 458600 -410.24326 -410.24326 16.503161 19.063922 29.890766 0.55479391 -410.24326 0 458700 -410.24328 -410.24328 8.7038279 10.277296 16.259458 -0.42527057 -410.24328 0 458800 -410.24329 -410.24329 -6.5897129 -7.8147131 -12.52008 0.56565395 -410.24329 0 458900 -410.24329 -410.24329 -1.8057967 -2.3704069 -4.1159852 1.0690018 -410.24329 0 459000 -410.24329 -410.24329 -1.4074779 -1.5789204 -2.3892492 -0.25426408 -410.24329 0 459100 -410.24329 -410.24329 -0.55654703 -0.61855471 -0.92590018 -0.1251862 -410.24329 0 459200 -410.24329 -410.24329 -1.2487758 -1.5811996 -2.6626375 0.49750968 -410.24329 0 459300 -410.24329 -410.24329 -0.0063560767 0.11011227 0.021681783 -0.15086228 -410.24329 0 459400 -410.24329 -410.24329 -0.0047441334 -0.022038372 -0.01798246 0.025788432 -410.24329 0 459500 -410.24329 -410.24329 -8.8571869e-05 -0.00011044568 -9.8659615e-05 -5.661031e-05 -410.24329 0 459600 -410.24329 -410.24329 9.4938105e-06 9.9378188e-06 1.3280587e-05 5.263026e-06 -410.24329 0 459700 -410.24329 -410.24329 2.3841986e-08 5.9826994e-08 -6.3824186e-08 7.552315e-08 -410.24329 0 459800 -410.24329 -410.24329 4.8136903e-09 4.4866538e-09 3.1436547e-09 6.8107623e-09 -410.24329 0 459900 -410.24329 -410.24329 -7.9949658e-11 6.696109e-09 1.1528036e-09 -8.0887616e-09 -410.24329 0 459980 -410.24329 -410.24329 -6.0128249e-11 2.5006166e-10 1.0589651e-10 -5.3634292e-10 -410.24329 0 Loop time of 2.15748 on 1 procs for 1551 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.240943855 -410.24329368 -410.24329368 Force two-norm initial, final = 0.694144 1.34652e-12 Force max component initial, final = 0.598437 4.59125e-13 Final line search alpha, max atom move = 1 4.59125e-13 Iterations, force evaluations = 1551 3102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6067 | 1.6067 | 1.6067 | 0.0 | 74.47 Neigh | 0.30652 | 0.30652 | 0.30652 | 0.0 | 14.21 Comm | 0.07414 | 0.07414 | 0.07414 | 0.0 | 3.44 Output | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.02 Modify | 0.0016751 | 0.0016751 | 0.0016751 | 0.0 | 0.08 Other | | 0.1681 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22648 ave 22648 max 22648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22648 Ave neighs/atom = 195.241 Neighbor list builds = 550 Dangerous builds = 515 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459980 -410.20162 -410.20162 197.14654 61.586402 -40.252391 570.10562 -410.20162 0 460000 -410.20278 -410.20278 -27.024769 9.1968779 -71.300749 -18.970436 -410.20278 0 460100 -410.2029 -410.2029 -17.125927 -21.276119 -26.624433 -3.477231 -410.2029 0 460200 -410.20292 -410.20292 -9.1884305 -13.899119 -20.27315 6.6069778 -410.20292 0 460300 -410.20292 -410.20292 -2.5856834 -3.4905947 -4.9922474 0.72579192 -410.20292 0 460400 -410.20292 -410.20292 -0.6630228 -0.94436661 -1.3681808 0.32347896 -410.20292 0 460500 -410.20292 -410.20292 -1.2442686 -1.6631287 -2.3336314 0.26395417 -410.20292 0 460600 -410.20292 -410.20292 -0.37127242 -0.46075732 -0.62192055 -0.031139391 -410.20292 0 460700 -410.20292 -410.20292 0.10837058 0.20069742 0.34389181 -0.21947749 -410.20292 0 460800 -410.20292 -410.20292 0.0030783682 -0.0058461392 0.012694929 0.0023863144 -410.20292 0 460802 -410.20292 -410.20292 0.0093092872 0.045589385 -0.021202275 0.0035407512 -410.20292 0 Loop time of 1.1706 on 1 procs for 822 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.201623328 -410.202921966 -410.202921966 Force two-norm initial, final = 0.511152 4.5533e-05 Force max component initial, final = 0.488172 3.90447e-05 Final line search alpha, max atom move = 1 3.90447e-05 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86459 | 0.86459 | 0.86459 | 0.0 | 73.86 Neigh | 0.17342 | 0.17342 | 0.17342 | 0.0 | 14.81 Comm | 0.040648 | 0.040648 | 0.040648 | 0.0 | 3.47 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.08 Other | | 0.0908 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22664 ave 22664 max 22664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22664 Ave neighs/atom = 195.379 Neighbor list builds = 324 Dangerous builds = 285 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460802 -410.13633 -410.13633 237.12231 -309.49269 167.8356 853.02401 -410.13633 0 460900 -410.13957 -410.13957 -56.107816 -69.722079 -87.281423 -11.319944 -410.13957 0 461000 -410.13962 -410.13962 -23.912478 -27.858017 -41.343212 -2.5362036 -410.13962 0 461100 -410.13963 -410.13963 -2.9756291 -3.7135813 -6.5193791 1.3060732 -410.13963 0 461200 -410.13963 -410.13963 -2.2476908 -2.5025522 -3.8203674 -0.4201527 -410.13963 0 461300 -410.13963 -410.13963 -0.66063943 -0.7594981 -1.197208 -0.025212144 -410.13963 0 461400 -410.13963 -410.13963 -0.92377674 -1.1802659 -2.0442334 0.45316905 -410.13963 0 461500 -410.13963 -410.13963 -0.36014137 -0.43220283 -0.70973662 0.061515327 -410.13963 0 461600 -410.13963 -410.13963 0.072906643 0.12758984 0.080151919 0.010978168 -410.13963 0 461700 -410.13963 -410.13963 0.017211218 0.010011627 0.022751752 0.018870275 -410.13963 0 461800 -410.13963 -410.13963 -0.001745755 0.0023205072 -0.0035832077 -0.0039745644 -410.13963 0 461900 -410.13963 -410.13963 0.0097309161 0.015681661 -0.0011946181 0.014705706 -410.13963 0 461917 -410.13963 -410.13963 -0.00086575442 -0.0001835525 -0.00093443815 -0.0014792726 -410.13963 0 Loop time of 1.55946 on 1 procs for 1115 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.136332138 -410.139627436 -410.139627436 Force two-norm initial, final = 0.822496 1.98658e-06 Force max component initial, final = 0.73056 1.26671e-06 Final line search alpha, max atom move = 1 1.26671e-06 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.171 | 1.171 | 1.171 | 0.0 | 75.09 Neigh | 0.21197 | 0.21197 | 0.21197 | 0.0 | 13.59 Comm | 0.052991 | 0.052991 | 0.052991 | 0.0 | 3.40 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.02 Modify | 0.001235 | 0.001235 | 0.001235 | 0.0 | 0.08 Other | | 0.122 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22856 ave 22856 max 22856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22856 Ave neighs/atom = 197.034 Neighbor list builds = 370 Dangerous builds = 337 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461917 -410.07434 -410.07434 248.81136 -281.15233 160.71113 866.87527 -410.07434 0 462000 -410.07748 -410.07748 18.165575 6.2803451 -37.835398 86.051778 -410.07748 0 462100 -410.07754 -410.07754 8.8084476 0.21498408 -9.0359973 35.246356 -410.07754 0 462200 -410.07756 -410.07756 10.823403 3.2153485 -10.74638 40.001239 -410.07756 0 462300 -410.07757 -410.07757 4.8840238 3.0745921 0.73503802 10.842441 -410.07757 0 462400 -410.07757 -410.07757 1.7724417 1.1676756 0.44129404 3.7083555 -410.07757 0 462500 -410.07757 -410.07757 0.81655198 0.46936549 -0.029054165 2.0093446 -410.07757 0 462600 -410.07757 -410.07757 0.18636688 0.1065164 -0.0079236886 0.46050792 -410.07757 0 462700 -410.07757 -410.07757 -0.07458158 -0.082941332 -0.13138431 -0.0094190959 -410.07757 0 462800 -410.07757 -410.07757 0.077139093 0.05138244 0.021050594 0.15898424 -410.07757 0 462900 -410.07757 -410.07757 -0.017636989 -0.014529873 -0.01166704 -0.026714054 -410.07757 0 463000 -410.07757 -410.07757 0.012921674 0.010655696 -0.035205455 0.063314781 -410.07757 0 463100 -410.07757 -410.07757 7.7516158e-06 -7.5736483e-05 0.00025786011 -0.00015886878 -410.07757 0 463200 -410.07757 -410.07757 -0.00063208677 -0.00062741881 -0.00064759304 -0.00062124845 -410.07757 0 463300 -410.07757 -410.07757 -7.4449342e-06 3.8259492e-05 -0.00017631022 0.00011571593 -410.07757 0 463400 -410.07757 -410.07757 -1.786169e-09 -1.8857252e-07 8.4329954e-08 9.8884058e-08 -410.07757 0 463500 -410.07757 -410.07757 -8.7144167e-10 2.3672086e-09 1.9976356e-09 -6.9791692e-09 -410.07757 0 463559 -410.07757 -410.07757 5.5218782e-09 5.7819942e-09 7.6752149e-09 3.1084255e-09 -410.07757 0 Loop time of 2.3057 on 1 procs for 1642 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.074342217 -410.077569249 -410.077569249 Force two-norm initial, final = 0.823759 8.85715e-12 Force max component initial, final = 0.742578 6.57537e-12 Final line search alpha, max atom move = 1 6.57537e-12 Iterations, force evaluations = 1642 3284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7536 | 1.7536 | 1.7536 | 0.0 | 76.06 Neigh | 0.28954 | 0.28954 | 0.28954 | 0.0 | 12.56 Comm | 0.077313 | 0.077313 | 0.077313 | 0.0 | 3.35 Output | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.02 Modify | 0.0017548 | 0.0017548 | 0.0017548 | 0.0 | 0.08 Other | | 0.1831 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22852 ave 22852 max 22852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22852 Ave neighs/atom = 197 Neighbor list builds = 515 Dangerous builds = 474 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463559 -410.01792 -410.01792 197.79559 -302.81239 100.58378 795.61537 -410.01792 0 463600 -410.02037 -410.02037 14.302876 -3.1955624 -10.879756 56.983946 -410.02037 0 463700 -410.0205 -410.0205 9.4467646 0.12721884 -10.505865 38.71894 -410.0205 0 463800 -410.02051 -410.02051 3.0106439 0.086947027 -4.829121 13.774106 -410.02051 0 463900 -410.02052 -410.02052 1.6115336 0.91532614 0.081077184 3.8381974 -410.02052 0 464000 -410.02052 -410.02052 0.82151807 0.43997032 -0.0029702094 2.0275541 -410.02052 0 464100 -410.02052 -410.02052 0.30683804 0.14861592 -0.049668824 0.82156701 -410.02052 0 464200 -410.02052 -410.02052 0.34073834 0.15696949 -0.077676356 0.94292189 -410.02052 0 464300 -410.02052 -410.02052 -0.24156228 -0.2872756 -0.4612178 0.023806562 -410.02052 0 464400 -410.02052 -410.02052 -0.23933457 -0.26786346 -0.40752174 -0.042618496 -410.02052 0 464500 -410.02052 -410.02052 0.10342075 0.051922498 -0.010591111 0.26893087 -410.02052 0 464600 -410.02052 -410.02052 0.072641285 0.02813491 0.15116034 0.038628606 -410.02052 0 464700 -410.02052 -410.02052 -0.0012364233 -0.0030198682 -0.00098427234 0.00029487062 -410.02052 0 464800 -410.02052 -410.02052 -5.9399309e-05 -0.00018578301 -0.00044525746 0.00045284254 -410.02052 0 464829 -410.02052 -410.02052 0.00019882969 -0.00026472562 0.00021550074 0.00064571396 -410.02052 0 Loop time of 1.77169 on 1 procs for 1270 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.01791629 -410.020521581 -410.020521581 Force two-norm initial, final = 0.761597 6.36788e-07 Force max component initial, final = 0.681684 5.53163e-07 Final line search alpha, max atom move = 1 5.53163e-07 Iterations, force evaluations = 1270 2540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3401 | 1.3401 | 1.3401 | 0.0 | 75.64 Neigh | 0.22977 | 0.22977 | 0.22977 | 0.0 | 12.97 Comm | 0.060091 | 0.060091 | 0.060091 | 0.0 | 3.39 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.02 Modify | 0.0013502 | 0.0013502 | 0.0013502 | 0.0 | 0.08 Other | | 0.1401 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22860 ave 22860 max 22860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22860 Ave neighs/atom = 197.069 Neighbor list builds = 424 Dangerous builds = 380 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464829 -409.96942 -409.96942 142.78497 -282.22409 52.513319 658.06568 -409.96942 0 464900 -409.97115 -409.97115 -49.104573 -58.324893 -81.745958 -7.2428673 -409.97115 0 465000 -409.97122 -409.97122 -15.844644 -18.000379 -27.135413 -2.3981392 -409.97122 0 465100 -409.97123 -409.97123 -2.2136642 -2.6036965 -4.1005745 0.063278387 -409.97123 0 465200 -409.97123 -409.97123 1.8155552 2.1842765 3.5443513 -0.28196208 -409.97123 0 465300 -409.97123 -409.97123 0.83891898 1.075893 1.8366089 -0.39574501 -409.97123 0 465400 -409.97123 -409.97123 0.39885391 0.49498123 0.82293681 -0.12135631 -409.97123 0 465500 -409.97123 -409.97123 0.65623836 0.76564021 1.2079036 -0.0048287382 -409.97123 0 465600 -409.97123 -409.97123 0.1310457 0.16597725 0.27932634 -0.052166496 -409.97123 0 465700 -409.97123 -409.97123 -0.24697875 -0.21684314 -0.24711134 -0.27698177 -409.97123 0 465800 -409.97123 -409.97123 -0.060972381 -0.10291418 -0.20327704 0.12327409 -409.97123 0 465900 -409.97123 -409.97123 -0.00036465979 -9.8599834e-05 -0.0022720634 0.0012766839 -409.97123 0 466000 -409.97123 -409.97123 0.00017936299 0.00023862264 0.00027342665 2.6039698e-05 -409.97123 0 466027 -409.97123 -409.97123 1.4304205e-06 0.00042614782 -6.8642141e-05 -0.00035321442 -409.97123 0 Loop time of 1.63476 on 1 procs for 1198 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.969418099 -409.971229121 -409.971229121 Force two-norm initial, final = 0.638368 4.84714e-07 Force max component initial, final = 0.56393 3.65306e-07 Final line search alpha, max atom move = 1 3.65306e-07 Iterations, force evaluations = 1198 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2645 | 1.2645 | 1.2645 | 0.0 | 77.35 Neigh | 0.1821 | 0.1821 | 0.1821 | 0.0 | 11.14 Comm | 0.054277 | 0.054277 | 0.054277 | 0.0 | 3.32 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.02 Modify | 0.0013459 | 0.0013459 | 0.0013459 | 0.0 | 0.08 Other | | 0.1323 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22860 ave 22860 max 22860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22860 Ave neighs/atom = 197.069 Neighbor list builds = 324 Dangerous builds = 283 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466027 -409.92987 -409.92987 92.310087 -237.30801 18.677311 495.56096 -409.92987 0 466100 -409.93093 -409.93093 15.780706 2.3348043 -12.840333 57.847646 -409.93093 0 466200 -409.93096 -409.93096 4.7413797 0.38330483 -6.3630482 20.203882 -409.93096 0 466300 -409.93096 -409.93096 3.7853281 1.8994822 -0.41551031 9.8720125 -409.93096 0 466400 -409.93097 -409.93097 1.3871095 0.82514559 0.23566551 3.1005175 -409.93097 0 466500 -409.93097 -409.93097 1.3945129 0.80043169 0.13367857 3.2494283 -409.93097 0 466600 -409.93097 -409.93097 0.82000399 0.49457983 0.14926096 1.8161712 -409.93097 0 466700 -409.93097 -409.93097 0.17330967 0.080564591 -0.040072565 0.47943697 -409.93097 0 466800 -409.93097 -409.93097 0.21658333 0.23079266 0.34116668 0.077790639 -409.93097 0 466900 -409.93097 -409.93097 -0.030202476 -0.031174413 -0.049679641 -0.0097533749 -409.93097 0 467000 -409.93097 -409.93097 0.029935324 0.032157965 0.033979892 0.023668115 -409.93097 0 Loop time of 1.40653 on 1 procs for 973 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.929866959 -409.930965908 -409.930965908 Force two-norm initial, final = 0.489928 4.62808e-05 Force max component initial, final = 0.424726 2.91245e-05 Final line search alpha, max atom move = 1 2.91245e-05 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0389 | 1.0389 | 1.0389 | 0.0 | 73.86 Neigh | 0.20954 | 0.20954 | 0.20954 | 0.0 | 14.90 Comm | 0.048409 | 0.048409 | 0.048409 | 0.0 | 3.44 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.0010295 | 0.0010295 | 0.0010295 | 0.0 | 0.07 Other | | 0.1084 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22852 ave 22852 max 22852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22852 Ave neighs/atom = 197 Neighbor list builds = 364 Dangerous builds = 327 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467000 -409.90059 -409.90059 55.66275 -172.87849 -2.8191754 342.68591 -409.90059 0 467100 -409.90114 -409.90114 -8.1415901 -4.0608022 0.21320565 -20.577174 -409.90114 0 467200 -409.90115 -409.90115 -7.1615378 -4.609112 -2.4497026 -14.425799 -409.90115 0 467300 -409.90116 -409.90116 -1.2809602 -0.79493813 -0.27706886 -2.7708736 -409.90116 0 467400 -409.90116 -409.90116 1.1439712 0.72592035 0.29398534 2.412008 -409.90116 0 467500 -409.90116 -409.90116 0.91977048 0.56315336 0.17402476 2.0221333 -409.90116 0 467600 -409.90116 -409.90116 0.1646233 0.092817574 0.0063080973 0.39474424 -409.90116 0 467700 -409.90116 -409.90116 0.27397063 0.14235673 -0.026823097 0.70637825 -409.90116 0 467800 -409.90116 -409.90116 0.0078332627 0.00083864276 -0.010619498 0.033280643 -409.90116 0 467900 -409.90116 -409.90116 0.074239229 0.070666582 0.17708013 -0.025029027 -409.90116 0 468000 -409.90116 -409.90116 0.0094795997 0.010469309 0.014888883 0.0030806069 -409.90116 0 468100 -409.90116 -409.90116 -1.2134813e-06 -4.3424565e-06 6.1590684e-06 -5.4570559e-06 -409.90116 0 468200 -409.90116 -409.90116 4.5037229e-07 2.0073423e-07 6.5441973e-07 4.9596291e-07 -409.90116 0 468219 -409.90116 -409.90116 -8.9778295e-08 -2.923551e-08 -1.5331836e-07 -8.6781016e-08 -409.90116 0 Loop time of 1.62647 on 1 procs for 1219 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.900591567 -409.901155816 -409.901155816 Force two-norm initial, final = 0.342803 1.57482e-10 Force max component initial, final = 0.29373 1.31422e-10 Final line search alpha, max atom move = 1 1.31422e-10 Iterations, force evaluations = 1219 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2736 | 1.2736 | 1.2736 | 0.0 | 78.30 Neigh | 0.16651 | 0.16651 | 0.16651 | 0.0 | 10.24 Comm | 0.052922 | 0.052922 | 0.052922 | 0.0 | 3.25 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.02 Modify | 0.0013487 | 0.0013487 | 0.0013487 | 0.0 | 0.08 Other | | 0.1318 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22848 ave 22848 max 22848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22848 Ave neighs/atom = 196.966 Neighbor list builds = 309 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 468219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468219 -409.88278 -409.88278 22.115538 -100.10278 -21.170784 187.62018 -409.88278 0 468300 -409.88296 -409.88296 -1.9766212 -4.1422793 -6.9162074 5.1286231 -409.88296 0 468400 -409.88296 -409.88296 -2.0644557 -2.2279957 -3.3811256 -0.58424593 -409.88296 0 468500 -409.88296 -409.88296 -0.85480607 -1.0083688 -1.6421006 0.086051186 -409.88296 0 468600 -409.88296 -409.88296 -0.17926614 -0.097781244 -0.0074192067 -0.43259796 -409.88296 0 468700 -409.88296 -409.88296 -0.41018678 -0.22079909 -0.0077227001 -1.0020385 -409.88296 0 468800 -409.88296 -409.88296 -0.15968441 -0.075954166 0.027665226 -0.43076428 -409.88296 0 468900 -409.88296 -409.88296 0.089662369 0.04837536 0.010572662 0.21003909 -409.88296 0 469000 -409.88296 -409.88296 0.0057587332 0.003962011 0.0064168378 0.0068973508 -409.88296 0 469100 -409.88296 -409.88296 2.1285326e-05 3.4056302e-05 -2.839656e-05 5.8196235e-05 -409.88296 0 469200 -409.88296 -409.88296 7.6728218e-07 2.6443352e-06 -8.9593536e-07 5.5344675e-07 -409.88296 0 469271 -409.88296 -409.88296 -5.9009768e-08 -1.6049537e-07 -1.974188e-07 1.8088486e-07 -409.88296 0 Loop time of 1.32937 on 1 procs for 1052 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.882777294 -409.882963935 -409.882963935 Force two-norm initial, final = 0.191724 7.41449e-10 Force max component initial, final = 0.160828 1.76891e-10 Final line search alpha, max atom move = 1 1.76891e-10 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1066 | 1.1066 | 1.1066 | 0.0 | 83.24 Neigh | 0.066711 | 0.066711 | 0.066711 | 0.0 | 5.02 Comm | 0.040399 | 0.040399 | 0.040399 | 0.0 | 3.04 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.001178 | 0.001178 | 0.001178 | 0.0 | 0.09 Other | | 0.1142 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22832 ave 22832 max 22832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22832 Ave neighs/atom = 196.828 Neighbor list builds = 118 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 : 469271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469271 -409.87691 -409.87691 10.329816 -8.2388986 -22.249432 61.47778 -409.87691 0 469300 -409.87693 -409.87693 -23.202273 -22.949856 -32.830435 -13.826526 -409.87693 0 469400 -409.87693 -409.87693 -1.0087815 -1.2059411 -1.8559087 0.035505402 -409.87693 0 469500 -409.87694 -409.87694 -0.69528087 -0.90384658 -1.4887002 0.30670421 -409.87694 0 469600 -409.87694 -409.87694 -0.32720568 -0.37623913 -0.56913203 -0.03624588 -409.87694 0 469700 -409.87694 -409.87694 -0.091521899 -0.044399914 0.0040103306 -0.23417611 -409.87694 0 469800 -409.87694 -409.87694 -0.2853008 -0.20217453 -0.15649646 -0.49723142 -409.87694 0 469900 -409.87694 -409.87694 0.0018214243 -0.0015392499 0.0055654596 0.0014380634 -409.87694 0 470000 -409.87694 -409.87694 -6.5932056e-06 -0.00037649773 0.00018052789 0.00017619023 -409.87694 0 470039 -409.87694 -409.87694 -4.4671184e-05 0.00038716278 -0.00032103004 -0.00020014629 -409.87694 0 Loop time of 0.929976 on 1 procs for 768 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.87691177 -409.876935133 -409.876935133 Force two-norm initial, final = 0.0599054 4.66775e-07 Force max component initial, final = 0.0527003 3.3189e-07 Final line search alpha, max atom move = 1 3.3189e-07 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80593 | 0.80593 | 0.80593 | 0.0 | 86.66 Neigh | 0.013294 | 0.013294 | 0.013294 | 0.0 | 1.43 Comm | 0.02684 | 0.02684 | 0.02684 | 0.0 | 2.89 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.09 Other | | 0.08293 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22828 ave 22828 max 22828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22828 Ave neighs/atom = 196.793 Neighbor list builds = 28 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 : 470039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470039 -409.88317 -409.88317 -1.8865264 83.31977 -23.974321 -65.005029 -409.88317 0 470100 -409.88321 -409.88321 -7.1418873 -4.3536102 -3.8624387 -13.209613 -409.88321 0 470200 -409.88321 -409.88321 -0.95553697 -0.52829236 -0.061677418 -2.2766411 -409.88321 0 470300 -409.88321 -409.88321 -0.26299184 -0.12221752 -0.0044995483 -0.66225844 -409.88321 0 470400 -409.88321 -409.88321 -0.03018554 -0.017715928 -0.008279866 -0.064560825 -409.88321 0 470500 -409.88321 -409.88321 -0.034239952 -0.018606962 -0.0057208892 -0.078392006 -409.88321 0 470600 -409.88321 -409.88321 -0.010225063 -0.010744098 -0.021977365 0.0020462732 -409.88321 0 470700 -409.88321 -409.88321 -0.00035167752 0.0065164211 -0.00041883412 -0.0071526196 -409.88321 0 470727 -409.88321 -409.88321 -0.0017900024 -0.0088239895 -0.0060943989 0.0095483812 -409.88321 0 Loop time of 0.868186 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 = -409.88317384 -409.883207079 -409.883207079 Force two-norm initial, final = 0.095872 1.30884e-05 Force max component initial, final = 0.0714249 8.18547e-06 Final line search alpha, max atom move = 1 8.18547e-06 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75017 | 0.75017 | 0.75017 | 0.0 | 86.41 Neigh | 0.01368 | 0.01368 | 0.01368 | 0.0 | 1.58 Comm | 0.02505 | 0.02505 | 0.02505 | 0.0 | 2.89 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.09 Other | | 0.0783 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22820 ave 22820 max 22820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22820 Ave neighs/atom = 196.724 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470727 -409.90143 -409.90143 -13.121039 174.62598 -26.80037 -187.18872 -409.90143 0 470800 -409.90164 -409.90164 -7.4533328 -3.3808925 -0.64230863 -18.336797 -409.90164 0 470900 -409.90165 -409.90165 -2.5585009 -1.4905148 -0.72568058 -5.4593072 -409.90165 0 471000 -409.90165 -409.90165 -0.79852969 -0.42327865 -0.14583582 -1.8264746 -409.90165 0 471100 -409.90165 -409.90165 -0.60922796 -0.38270986 -0.24638626 -1.1985877 -409.90165 0 471200 -409.90165 -409.90165 -0.41653144 -0.1251294 0.14397774 -1.2684427 -409.90165 0 471300 -409.90165 -409.90165 -0.20778486 -0.061419166 0.075578307 -0.63751372 -409.90165 0 471400 -409.90165 -409.90165 -0.043534033 -0.01246206 0.016829843 -0.13496988 -409.90165 0 471500 -409.90165 -409.90165 -0.012233344 -0.019885039 -0.012465408 -0.0043495845 -409.90165 0 471554 -409.90165 -409.90165 -0.0037685562 -0.0038770302 -0.0041278069 -0.0033008316 -409.90165 0 Loop time of 1.10451 on 1 procs for 827 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.901434828 -409.901651159 -409.901651159 Force two-norm initial, final = 0.228531 8.53156e-06 Force max component initial, final = 0.160465 3.53858e-06 Final line search alpha, max atom move = 1 3.53858e-06 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88553 | 0.88553 | 0.88553 | 0.0 | 80.17 Neigh | 0.091455 | 0.091455 | 0.091455 | 0.0 | 8.28 Comm | 0.03475 | 0.03475 | 0.03475 | 0.0 | 3.15 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.08 Other | | 0.09173 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 Neighbor list builds = 164 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 : 471554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471554 -409.93133 -409.93133 -26.502697 265.33786 -37.620013 -307.22594 -409.93133 0 471600 -409.93186 -409.93186 -31.490054 -36.459416 -52.491342 -5.5194046 -409.93186 0 471700 -409.93189 -409.93189 -13.449877 -16.142532 -21.200782 -3.0063171 -409.93189 0 471800 -409.9319 -409.9319 -3.2150766 -3.9204135 -5.3796346 -0.3451817 -409.9319 0 471900 -409.9319 -409.9319 -1.0540534 -1.3354612 -1.8268076 0.0001084581 -409.9319 0 472000 -409.9319 -409.9319 -0.51312078 -0.69352679 -0.98068788 0.13485233 -409.9319 0 472100 -409.9319 -409.9319 -0.27779687 -0.34364143 -0.46804306 -0.021706121 -409.9319 0 472200 -409.9319 -409.9319 -0.37038897 -0.43628274 -0.58136215 -0.093522007 -409.9319 0 472300 -409.9319 -409.9319 0.001230981 -0.039238483 0.0035506987 0.039380727 -409.9319 0 472400 -409.9319 -409.9319 -0.0043638185 -0.0063185641 -0.0053213616 -0.0014515298 -409.9319 0 472500 -409.9319 -409.9319 -0.00084671686 -0.00026184666 0.00035958643 -0.0026378904 -409.9319 0 472600 -409.9319 -409.9319 -0.00022248332 -0.00067823508 -0.001154229 0.0011650141 -409.9319 0 472700 -409.9319 -409.9319 -6.9860676e-07 -3.0782489e-06 1.7356895e-06 -7.5326086e-07 -409.9319 0 472800 -409.9319 -409.9319 -9.1229164e-08 -1.2776355e-07 -4.7093594e-08 -9.8830346e-08 -409.9319 0 472900 -409.9319 -409.9319 -4.0737022e-09 -3.4246092e-09 -9.4246703e-09 6.2817296e-10 -409.9319 0 472905 -409.9319 -409.9319 3.6969857e-09 -5.9432571e-09 -7.8169244e-10 1.7815907e-08 -409.9319 0 Loop time of 1.7724 on 1 procs for 1351 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.931331281 -409.931896092 -409.931896092 Force two-norm initial, final = 0.362036 1.61994e-11 Force max component initial, final = 0.263359 1.52736e-11 Final line search alpha, max atom move = 1 1.52736e-11 Iterations, force evaluations = 1351 2702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4196 | 1.4196 | 1.4196 | 0.0 | 80.10 Neigh | 0.14765 | 0.14765 | 0.14765 | 0.0 | 8.33 Comm | 0.056426 | 0.056426 | 0.056426 | 0.0 | 3.18 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.02 Modify | 0.0014393 | 0.0014393 | 0.0014393 | 0.0 | 0.08 Other | | 0.147 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 Neighbor list builds = 280 Dangerous builds = 241 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 472905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472905 -409.9722 -409.9722 -29.825965 353.66104 -38.358841 -404.78009 -409.9722 0 473000 -409.97317 -409.97317 -23.396772 -28.176311 -36.995461 -5.0185455 -409.97317 0 473100 -409.97319 -409.97319 -7.3255214 -9.0860695 -11.469923 -1.4205721 -409.97319 0 473200 -409.9732 -409.9732 -2.3113664 -3.2848935 -4.4111941 0.76198829 -409.9732 0 473300 -409.9732 -409.9732 -0.54919 -0.56318231 -0.20317314 -0.88121455 -409.9732 0 473400 -409.9732 -409.9732 0.32647898 0.26676653 0.43449603 0.2781744 -409.9732 0 473500 -409.9732 -409.9732 -0.066046192 -0.082149424 -0.072410715 -0.043578436 -409.9732 0 473524 -409.9732 -409.9732 0.0082879873 -0.0057589924 0.034442163 -0.0038192088 -409.9732 0 Loop time of 0.92749 on 1 procs for 619 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.972204099 -409.973199257 -409.973199257 Force two-norm initial, final = 0.478694 3.73464e-05 Force max component initial, final = 0.346967 2.95239e-05 Final line search alpha, max atom move = 1 2.95239e-05 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65354 | 0.65354 | 0.65354 | 0.0 | 70.46 Neigh | 0.17175 | 0.17175 | 0.17175 | 0.0 | 18.52 Comm | 0.033524 | 0.033524 | 0.033524 | 0.0 | 3.61 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.07 Other | | 0.06786 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 Neighbor list builds = 312 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473524 -410.02242 -410.02242 -56.981527 392.97187 -39.046957 -524.86949 -410.02242 0 473600 -410.02399 -410.02399 3.8402938 1.5277061 2.2272405 7.7659347 -410.02399 0 473700 -410.024 -410.024 2.138064 3.189973 3.9401713 -0.71595227 -410.024 0 473800 -410.024 -410.024 3.0174952 4.3464332 5.4591009 -0.75304853 -410.024 0 473900 -410.024 -410.024 -1.261616 -0.92117408 -1.1270137 -1.7366603 -410.024 0 474000 -410.024 -410.024 0.49426772 0.67887826 0.84653756 -0.04261267 -410.024 0 474100 -410.024 -410.024 -0.10692667 -0.10445195 -0.22847942 0.012151383 -410.024 0 474200 -410.024 -410.024 -0.0021646605 -0.00022679437 -0.0036433057 -0.0026238814 -410.024 0 474255 -410.024 -410.024 0.00051926553 -0.0023974119 0.0042832171 -0.00032800862 -410.024 0 Loop time of 0.931581 on 1 procs for 731 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.022420438 -410.024003057 -410.024003057 Force two-norm initial, final = 0.583837 4.25265e-06 Force max component initial, final = 0.44988 3.67129e-06 Final line search alpha, max atom move = 1 3.67129e-06 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77748 | 0.77748 | 0.77748 | 0.0 | 83.46 Neigh | 0.045019 | 0.045019 | 0.045019 | 0.0 | 4.83 Comm | 0.028086 | 0.028086 | 0.028086 | 0.0 | 3.01 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.08 Other | | 0.08003 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 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 : 474255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474255 -410.0794 -410.0794 -106.50466 370.69425 -62.43333 -627.77491 -410.0794 0 474300 -410.08149 -410.08149 23.980376 45.548279 -70.994117 97.386966 -410.08149 0 474400 -410.08156 -410.08156 -0.30187345 -0.002316316 -6.5225951 5.619291 -410.08156 0 474500 -410.08156 -410.08156 -1.0612359 -0.39663143 -0.37913507 -2.4079412 -410.08156 0 474600 -410.08156 -410.08156 -0.64404827 -0.12481525 0.15792335 -1.9652529 -410.08156 0 474700 -410.08157 -410.08157 0.11379548 -0.37279828 0.7627745 -0.048589792 -410.08157 0 474800 -410.08157 -410.08157 0.012882841 0.0038236145 0.025869394 0.0089555146 -410.08157 0 474900 -410.08157 -410.08157 -0.010909915 -0.061518414 0.052829293 -0.024040624 -410.08157 0 475000 -410.08157 -410.08157 0.0010644211 -0.00060590606 0.0027310535 0.0010681157 -410.08157 0 475100 -410.08157 -410.08157 0.0016070052 0.000748029 0.00064411411 0.0034288724 -410.08157 0 475200 -410.08157 -410.08157 0.00012967124 5.0902447e-05 9.1980589e-05 0.00024613069 -410.08157 0 475300 -410.08157 -410.08157 0.0001811767 9.625788e-05 2.4545822e-05 0.00042272639 -410.08157 0 475400 -410.08157 -410.08157 -6.3493561e-09 -1.7869895e-08 -7.2083383e-09 6.0301648e-09 -410.08157 0 475500 -410.08157 -410.08157 -9.7656416e-10 -4.8601118e-09 1.9421297e-09 -1.1710323e-11 -410.08157 0 475600 -410.08157 -410.08157 1.6207533e-10 2.302907e-10 -1.4954395e-09 1.7513748e-09 -410.08157 0 475673 -410.08157 -410.08157 -2.36445e-11 2.7276826e-09 -6.0197826e-10 -2.1966379e-09 -410.08157 0 Loop time of 1.78581 on 1 procs for 1418 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.079402921 -410.081565264 -410.081565264 Force two-norm initial, final = 0.65232 3.37594e-12 Force max component initial, final = 0.538037 2.33682e-12 Final line search alpha, max atom move = 1 2.33682e-12 Iterations, force evaluations = 1418 2836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5208 | 1.5208 | 1.5208 | 0.0 | 85.16 Neigh | 0.054247 | 0.054247 | 0.054247 | 0.0 | 3.04 Comm | 0.052448 | 0.052448 | 0.052448 | 0.0 | 2.94 Output | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.02 Modify | 0.0015821 | 0.0015821 | 0.0015821 | 0.0 | 0.09 Other | | 0.1564 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22840 ave 22840 max 22840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22840 Ave neighs/atom = 196.897 Neighbor list builds = 97 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475673 -410.13946 -410.13946 -170.70558 303.93478 -102.84409 -713.20744 -410.13946 0 475700 -410.14201 -410.14201 22.27115 18.706298 49.525872 -1.4187198 -410.14201 0 475800 -410.14216 -410.14216 -6.8283395 0.59139515 -0.81898517 -20.257428 -410.14216 0 475900 -410.14218 -410.14218 -8.1956697 -5.8185089 -6.6258567 -12.142644 -410.14218 0 476000 -410.14218 -410.14218 -0.4055996 0.71661606 -0.21059729 -1.7228176 -410.14218 0 476100 -410.14218 -410.14218 0.31517396 -0.25945282 0.17993828 1.0250364 -410.14218 0 476200 -410.14218 -410.14218 0.20587293 0.45204657 -0.14377907 0.30935128 -410.14218 0 476280 -410.14218 -410.14218 -0.0081465231 -0.00017943692 -0.0078326902 -0.016427442 -410.14218 0 Loop time of 0.892318 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 = -410.139460027 -410.142182488 -410.142182488 Force two-norm initial, final = 0.698771 1.64622e-05 Force max component initial, final = 0.611183 1.40796e-05 Final line search alpha, max atom move = 1 1.40796e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63717 | 0.63717 | 0.63717 | 0.0 | 71.41 Neigh | 0.15697 | 0.15697 | 0.15697 | 0.0 | 17.59 Comm | 0.031789 | 0.031789 | 0.031789 | 0.0 | 3.56 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.07 Other | | 0.06565 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22697 ave 22697 max 22697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22697 Ave neighs/atom = 195.664 Neighbor list builds = 292 Dangerous builds = 239 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476280 -410.20059 -410.20059 -192.93715 274.27302 -112.01319 -741.07127 -410.20059 0 476300 -410.20321 -410.20321 -116.09496 -174.08277 10.897692 -185.09981 -410.20321 0 476400 -410.20349 -410.20349 -0.54664593 -0.5409527 -1.3349674 0.23598231 -410.20349 0 476500 -410.20349 -410.20349 -0.49560436 -0.70858706 -0.30071081 -0.47751522 -410.20349 0 476600 -410.20349 -410.20349 -0.62987366 -0.94356754 -0.19867958 -0.74737387 -410.20349 0 476700 -410.20349 -410.20349 0.065343643 0.0041232622 0.18906302 0.0028446435 -410.20349 0 476800 -410.20349 -410.20349 0.21643035 0.16274776 0.26838606 0.21815722 -410.20349 0 476849 -410.20349 -410.20349 0.017878703 0.013943594 0.027243428 0.012449086 -410.20349 0 Loop time of 0.732088 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 = -410.200585308 -410.203493653 -410.203493653 Force two-norm initial, final = 0.71293 4.49576e-05 Force max component initial, final = 0.634945 2.334e-05 Final line search alpha, max atom move = 1 2.334e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62112 | 0.62112 | 0.62112 | 0.0 | 84.84 Neigh | 0.024178 | 0.024178 | 0.024178 | 0.0 | 3.30 Comm | 0.021617 | 0.021617 | 0.021617 | 0.0 | 2.95 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.08 Other | | 0.06444 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22773 ave 22773 max 22773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22773 Ave neighs/atom = 196.319 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 : 476849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476849 -410.2589 -410.2589 -174.58777 239.92594 -90.4984 -673.19085 -410.2589 0 476900 -410.26131 -410.26131 -26.429857 -62.40814 -6.7306866 -10.150745 -410.26131 0 477000 -410.26141 -410.26141 -14.301941 -21.123455 -18.779564 -3.0028051 -410.26141 0 477100 -410.26141 -410.26141 -0.22868645 -1.6052623 -0.27293529 1.1921383 -410.26141 0 477200 -410.26142 -410.26142 -0.33344291 -0.66173378 0.30472384 -0.64331878 -410.26142 0 477300 -410.26142 -410.26142 0.0080980395 0.021741575 0.0022782785 0.00027426507 -410.26142 0 477400 -410.26142 -410.26142 -0.01747459 -0.037395138 -0.029624168 0.014595535 -410.26142 0 477500 -410.26142 -410.26142 -0.0041984915 -0.0065156443 -0.008190518 0.0021106877 -410.26142 0 477542 -410.26142 -410.26142 -0.0079876868 -0.016453671 -0.010475771 0.0029663818 -410.26142 0 Loop time of 0.908548 on 1 procs for 693 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.258898673 -410.261415372 -410.261415372 Force two-norm initial, final = 0.645181 1.70613e-05 Force max component initial, final = 0.576668 1.40885e-05 Final line search alpha, max atom move = 1 1.40885e-05 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75281 | 0.75281 | 0.75281 | 0.0 | 82.86 Neigh | 0.049519 | 0.049519 | 0.049519 | 0.0 | 5.45 Comm | 0.027657 | 0.027657 | 0.027657 | 0.0 | 3.04 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.08 Other | | 0.07766 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22904 ave 22904 max 22904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22904 Ave neighs/atom = 197.448 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477542 -410.30875 -410.30875 -173.33008 147.87449 -90.544446 -577.3203 -410.30875 0 477600 -410.3105 -410.3105 -35.391769 -46.316016 -1.7003713 -58.158921 -410.3105 0 477700 -410.31054 -410.31054 -20.839821 -24.517798 -24.305625 -13.696039 -410.31054 0 477800 -410.31054 -410.31054 4.3443056 3.5104109 3.2365642 6.2859418 -410.31054 0 477900 -410.31054 -410.31054 -0.77049915 0.00017003245 -0.99740706 -1.3142604 -410.31054 0 478000 -410.31054 -410.31054 -0.011592659 0.067367759 -0.042832767 -0.05931297 -410.31054 0 478100 -410.31054 -410.31054 -0.0019687113 -0.0012716642 -0.0041510349 -0.0004834349 -410.31054 0 478200 -410.31054 -410.31054 -0.00016213152 -0.00022097552 -3.2061648e-05 -0.0002333574 -410.31054 0 478300 -410.31054 -410.31054 3.73533e-06 2.1804872e-06 5.3199155e-06 3.7055873e-06 -410.31054 0 478400 -410.31054 -410.31054 6.7608984e-09 2.4357115e-08 -4.2122725e-09 1.378525e-10 -410.31054 0 478413 -410.31054 -410.31054 -2.5298128e-09 9.3045969e-09 -6.1870958e-09 -1.070694e-08 -410.31054 0 Loop time of 1.18557 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 = -410.308747209 -410.310543621 -410.310543621 Force two-norm initial, final = 0.540534 1.69997e-11 Force max component initial, final = 0.494449 9.1709e-12 Final line search alpha, max atom move = 1 9.1709e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93488 | 0.93488 | 0.93488 | 0.0 | 78.85 Neigh | 0.11443 | 0.11443 | 0.11443 | 0.0 | 9.65 Comm | 0.038131 | 0.038131 | 0.038131 | 0.0 | 3.22 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.0010109 | 0.0010109 | 0.0010109 | 0.0 | 0.09 Other | | 0.09694 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22784 ave 22784 max 22784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22784 Ave neighs/atom = 196.414 Neighbor list builds = 209 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478413 -410.34346 -410.34346 -152.19254 62.514297 -61.425429 -457.66649 -410.34346 0 478500 -410.34439 -410.34439 -6.5899304 2.5410115 -12.077948 -10.232855 -410.34439 0 478600 -410.3444 -410.3444 -0.4138397 -0.16220874 -0.85811581 -0.22119455 -410.3444 0 478700 -410.3444 -410.3444 -0.77985461 -0.80365757 -1.1178301 -0.41807616 -410.3444 0 478800 -410.3444 -410.3444 -0.018675032 -0.055566773 0.00031616477 -0.00077448777 -410.3444 0 478900 -410.3444 -410.3444 -0.066165002 -0.068935613 -0.093152244 -0.036407148 -410.3444 0 479000 -410.3444 -410.3444 -0.007680419 0.00068146586 -0.0046485408 -0.019074182 -410.3444 0 479100 -410.3444 -410.3444 -0.028458137 -0.021397249 -0.039115324 -0.024861837 -410.3444 0 479200 -410.3444 -410.3444 0.021885275 0.014980526 0.016577127 0.034098173 -410.3444 0 479300 -410.3444 -410.3444 0.00016969796 -0.00071585303 0.00058526656 0.00063968034 -410.3444 0 479400 -410.3444 -410.3444 3.5105721e-05 0.00013331126 3.2050732e-05 -6.0044824e-05 -410.3444 0 479500 -410.3444 -410.3444 3.3258913e-09 -1.1030524e-05 1.1179881e-05 -1.3937946e-07 -410.3444 0 479600 -410.3444 -410.3444 -2.4988214e-08 -2.3204095e-08 -3.530629e-08 -1.6454259e-08 -410.3444 0 479638 -410.3444 -410.3444 -1.3068032e-09 6.1936994e-10 -1.694441e-09 -2.8453385e-09 -410.3444 0 Loop time of 1.48373 on 1 procs for 1225 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.343459787 -410.344402209 -410.344402209 Force two-norm initial, final = 0.414734 3.80764e-12 Force max component initial, final = 0.391905 2.43668e-12 Final line search alpha, max atom move = 1 2.43668e-12 Iterations, force evaluations = 1225 2450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2704 | 1.2704 | 1.2704 | 0.0 | 85.62 Neigh | 0.03984 | 0.03984 | 0.03984 | 0.0 | 2.69 Comm | 0.042938 | 0.042938 | 0.042938 | 0.0 | 2.89 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.02 Modify | 0.0012717 | 0.0012717 | 0.0012717 | 0.0 | 0.09 Other | | 0.1291 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 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 : 479638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479638 -410.3577 -410.3577 -115.61997 -52.918289 -30.028258 -263.91337 -410.3577 0 479700 -410.35794 -410.35794 6.9969622 -0.71450057 8.0527394 13.652648 -410.35794 0 479800 -410.35795 -410.35795 -1.3867114 -2.6216362 0.85450636 -2.3930044 -410.35795 0 479900 -410.35795 -410.35795 0.97215415 0.99509034 -0.65982667 2.5811988 -410.35795 0 480000 -410.35795 -410.35795 0.0025084615 0.011123074 0.014396413 -0.017994103 -410.35795 0 480100 -410.35795 -410.35795 0.0030698819 -0.029099693 0.020209801 0.018099537 -410.35795 0 480200 -410.35795 -410.35795 -0.0010707067 -0.0016336231 -0.0017663608 0.00018786384 -410.35795 0 480300 -410.35795 -410.35795 0.0072664623 0.0083425788 0.0070942187 0.0063625895 -410.35795 0 480304 -410.35795 -410.35795 -0.0083831244 -0.0065977619 -0.0062116843 -0.012339927 -410.35795 0 Loop time of 0.837561 on 1 procs for 666 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.357695732 -410.357950015 -410.357950015 Force two-norm initial, final = 0.237988 1.32805e-05 Force max component initial, final = 0.225963 1.05657e-05 Final line search alpha, max atom move = 1 1.05657e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72208 | 0.72208 | 0.72208 | 0.0 | 86.21 Neigh | 0.015478 | 0.015478 | 0.015478 | 0.0 | 1.85 Comm | 0.024163 | 0.024163 | 0.024163 | 0.0 | 2.88 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.09 Other | | 0.07491 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 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 : 480304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480304 -410.34979 -410.34979 -28.837546 -137.3332 15.930058 34.890502 -410.34979 0 480400 -410.34986 -410.34986 3.197302 2.0788332 3.3806892 4.1323837 -410.34986 0 480500 -410.34986 -410.34986 1.5276553 1.4384242 1.3952233 1.7493184 -410.34986 0 480600 -410.34986 -410.34986 0.76234473 0.70201567 0.66540594 0.91961258 -410.34986 0 480700 -410.34987 -410.34987 -0.016909105 -0.083600232 -0.00092990902 0.033802825 -410.34987 0 480800 -410.34987 -410.34987 0.018546207 0.01070749 0.03248962 0.012441511 -410.34987 0 480900 -410.34987 -410.34987 0.0068778909 0.01138247 0.0098893107 -0.00063810826 -410.34987 0 481000 -410.34987 -410.34987 0.012773908 0.010648164 0.0013709311 0.026302629 -410.34987 0 481100 -410.34987 -410.34987 -1.7976437e-05 -0.00020635308 0.00015901175 -6.5879847e-06 -410.34987 0 481112 -410.34987 -410.34987 -0.00013881781 -0.00026154758 -1.0568622e-05 -0.00014433724 -410.34987 0 Loop time of 1.01427 on 1 procs for 808 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.349787549 -410.349865269 -410.349865269 Force two-norm initial, final = 0.127329 3.28907e-07 Force max component initial, final = 0.117575 2.23934e-07 Final line search alpha, max atom move = 1 2.23934e-07 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88509 | 0.88509 | 0.88509 | 0.0 | 87.26 Neigh | 0.0080786 | 0.0080786 | 0.0080786 | 0.0 | 0.80 Comm | 0.028598 | 0.028598 | 0.028598 | 0.0 | 2.82 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.09 Other | | 0.09139 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481112 -410.31977 -410.31977 54.08041 -221.71753 60.824056 323.1347 -410.31977 0 481200 -410.32044 -410.32044 -3.6969552 -9.1038397 -2.8346419 0.84761593 -410.32044 0 481300 -410.32044 -410.32044 1.6510533 1.4213703 2.3305828 1.2012069 -410.32044 0 481400 -410.32044 -410.32044 -0.22177669 -0.33515646 -0.38179121 0.051617601 -410.32044 0 481487 -410.32044 -410.32044 0.031047188 0.024532814 0.018063965 0.050544785 -410.32044 0 Loop time of 0.464013 on 1 procs for 375 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.319771554 -410.320443123 -410.320443123 Force two-norm initial, final = 0.35527 5.84552e-05 Force max component initial, final = 0.27664 4.32676e-05 Final line search alpha, max atom move = 1 4.32676e-05 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39111 | 0.39111 | 0.39111 | 0.0 | 84.29 Neigh | 0.018728 | 0.018728 | 0.018728 | 0.0 | 4.04 Comm | 0.01382 | 0.01382 | 0.01382 | 0.0 | 2.98 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.09 Other | | 0.03988 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 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 : 481487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481487 -410.27161 -410.27161 150.75521 -222.81628 97.651937 577.42998 -410.27161 0 481500 -410.27301 -410.27301 48.656574 148.19979 -32.127148 29.897083 -410.27301 0 481600 -410.27335 -410.27335 -0.27434383 -0.44484049 -0.70437952 0.32618853 -410.27335 0 481700 -410.27335 -410.27335 2.7385756 3.8290612 3.1715416 1.2151241 -410.27335 0 481800 -410.27335 -410.27335 -0.20072908 -0.27623505 -0.070598977 -0.25535322 -410.27335 0 481900 -410.27335 -410.27335 -0.28653267 -0.15911944 -0.40205456 -0.298424 -410.27335 0 482000 -410.27335 -410.27335 -0.025849488 -0.018857465 -0.059933875 0.0012428756 -410.27335 0 482100 -410.27335 -410.27335 0.052558896 0.099369686 0.029277986 0.029029016 -410.27335 0 482200 -410.27335 -410.27335 0.0055117181 0.0081033779 0.0026590415 0.0057727347 -410.27335 0 482279 -410.27335 -410.27335 -3.4642947e-06 -1.946674e-06 -2.5779861e-05 1.7333651e-05 -410.27335 0 Loop time of 0.995555 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 = -410.27161039 -410.27335499 -410.27335499 Force two-norm initial, final = 0.56218 5.43251e-08 Force max component initial, final = 0.494371 2.20721e-08 Final line search alpha, max atom move = 1 2.20721e-08 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84117 | 0.84117 | 0.84117 | 0.0 | 84.49 Neigh | 0.037078 | 0.037078 | 0.037078 | 0.0 | 3.72 Comm | 0.029841 | 0.029841 | 0.029841 | 0.0 | 3.00 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.09 Other | | 0.0864 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22792 ave 22792 max 22792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22792 Ave neighs/atom = 196.483 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 : 482279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482279 -410.21214 -410.21214 215.16542 -232.95943 119.28697 759.16873 -410.21214 0 482300 -410.21461 -410.21461 19.709752 21.636264 25.832742 11.660248 -410.21461 0 482400 -410.21491 -410.21491 -2.0743801 5.6772511 -5.9028789 -5.9975124 -410.21491 0 482500 -410.21493 -410.21493 0.54305525 1.0239829 0.0042257445 0.60095708 -410.21493 0 482600 -410.21493 -410.21493 0.037518836 0.0698709 0.026787051 0.015898556 -410.21493 0 482672 -410.21493 -410.21493 0.013783014 0.031525287 0.0037935159 0.0060302402 -410.21493 0 Loop time of 0.508743 on 1 procs for 393 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.212138453 -410.214926267 -410.214926267 Force two-norm initial, final = 0.71943 4.03081e-05 Force max component initial, final = 0.65005 2.7006e-05 Final line search alpha, max atom move = 1 2.7006e-05 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40428 | 0.40428 | 0.40428 | 0.0 | 79.47 Neigh | 0.047108 | 0.047108 | 0.047108 | 0.0 | 9.26 Comm | 0.016129 | 0.016129 | 0.016129 | 0.0 | 3.17 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.08 Other | | 0.04075 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22668 ave 22668 max 22668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22668 Ave neighs/atom = 195.414 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 : 482672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482672 -410.14751 -410.14751 230.35417 -312.60016 148.20331 855.45938 -410.14751 0 482700 -410.15055 -410.15055 89.680636 123.94425 185.92586 -40.828202 -410.15055 0 482800 -410.15082 -410.15082 23.917678 29.365924 39.093822 3.2932863 -410.15082 0 482900 -410.15086 -410.15086 11.546764 13.774575 18.290155 2.5755619 -410.15086 0 483000 -410.15088 -410.15088 5.2601014 7.0596713 9.7765754 -1.0559424 -410.15088 0 483100 -410.15088 -410.15088 2.1674491 2.893651 4.0279168 -0.41922039 -410.15088 0 483200 -410.15088 -410.15088 1.4453965 1.8549328 2.5340074 -0.052750605 -410.15088 0 483300 -410.15088 -410.15088 1.0781955 1.3840116 1.8864958 -0.035920852 -410.15088 0 483400 -410.15088 -410.15088 0.83221147 0.94264603 1.0691396 0.48484876 -410.15088 0 483500 -410.15088 -410.15088 -0.011200169 -0.014688441 -0.0062585057 -0.01265356 -410.15088 0 483600 -410.15088 -410.15088 -0.0036355217 0.0033265216 -0.0092960658 -0.0049370209 -410.15088 0 483638 -410.15088 -410.15088 0.0073222774 0.024212512 0.0020396302 -0.0042853104 -410.15088 0 Loop time of 1.52273 on 1 procs for 966 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.147505331 -410.150879765 -410.150879765 Force two-norm initial, final = 0.823383 2.1764e-05 Force max component initial, final = 0.732637 2.07468e-05 Final line search alpha, max atom move = 1 2.07468e-05 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.054 | 1.054 | 1.054 | 0.0 | 69.22 Neigh | 0.30215 | 0.30215 | 0.30215 | 0.0 | 19.84 Comm | 0.055538 | 0.055538 | 0.055538 | 0.0 | 3.65 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.01 Modify | 0.0010748 | 0.0010748 | 0.0010748 | 0.0 | 0.07 Other | | 0.1097 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22872 ave 22872 max 22872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22872 Ave neighs/atom = 197.172 Neighbor list builds = 530 Dangerous builds = 491 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483638 -410.08295 -410.08295 256.3333 -289.8928 161.02111 897.87158 -410.08295 0 483700 -410.0862 -410.0862 -101.25369 -121.43123 -170.22753 -12.102313 -410.0862 0 483800 -410.08637 -410.08637 -33.598412 -39.284521 -58.338636 -3.1720784 -410.08637 0 483900 -410.08641 -410.08641 -15.966242 -18.348105 -27.596552 -1.9540678 -410.08641 0 484000 -410.08642 -410.08642 -1.5441978 -1.8236917 -2.7746814 -0.034220402 -410.08642 0 484100 -410.08642 -410.08642 -1.4128885 -1.6589951 -2.5062229 -0.073447414 -410.08642 0 484200 -410.08642 -410.08642 -0.67230383 -0.85224787 -1.3694787 0.20481508 -410.08642 0 484300 -410.08642 -410.08642 -0.905715 -1.1647983 -1.8887524 0.33640575 -410.08642 0 484400 -410.08642 -410.08642 0.56190836 0.68004278 1.0536293 -0.047946999 -410.08642 0 484500 -410.08642 -410.08642 0.017029486 0.045751024 0.10156408 -0.096226646 -410.08642 0 484506 -410.08642 -410.08642 0.038675111 0.028093071 0.020803061 0.0671292 -410.08642 0 Loop time of 1.40741 on 1 procs for 868 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.082951124 -410.086421842 -410.086421842 Force two-norm initial, final = 0.852682 8.15303e-05 Force max component initial, final = 0.76912 5.74945e-05 Final line search alpha, max atom move = 1 5.74945e-05 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93185 | 0.93185 | 0.93185 | 0.0 | 66.21 Neigh | 0.32515 | 0.32515 | 0.32515 | 0.0 | 23.10 Comm | 0.053073 | 0.053073 | 0.053073 | 0.0 | 3.77 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.07 Other | | 0.09616 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22852 ave 22852 max 22852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22852 Ave neighs/atom = 197 Neighbor list builds = 582 Dangerous builds = 545 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484506 -410.02262 -410.02262 219.22146 -295.35015 103.17316 849.84138 -410.02262 0 484600 -410.02552 -410.02552 17.559853 24.493891 32.94154 -4.7558724 -410.02552 0 484700 -410.02558 -410.02558 10.961056 12.467603 19.663009 0.75255714 -410.02558 0 484800 -410.02559 -410.02559 2.5687696 3.3016478 5.5158582 -1.1111972 -410.02559 0 484900 -410.02559 -410.02559 1.7778394 2.0376014 3.1082015 0.18771529 -410.02559 0 485000 -410.02559 -410.02559 0.70437809 0.80200886 1.2162513 0.094874111 -410.02559 0 485100 -410.02559 -410.02559 0.74772888 0.93042768 1.5208973 -0.20813835 -410.02559 0 485200 -410.02559 -410.02559 1.2356392 1.5100296 2.4359224 -0.23903445 -410.02559 0 485300 -410.02559 -410.02559 0.10242183 0.078819174 0.068672782 0.15977353 -410.02559 0 485400 -410.02559 -410.02559 -0.030779077 -0.03161987 -0.056230842 -0.0044865205 -410.02559 0 485500 -410.02559 -410.02559 0.00038184349 -0.0015888577 0.0013750806 0.0013593075 -410.02559 0 485600 -410.02559 -410.02559 0.00024384751 -0.00053405511 -9.657285e-05 0.0013621705 -410.02559 0 485679 -410.02559 -410.02559 -2.8184889e-06 -1.343582e-05 6.9684412e-06 -1.9880876e-06 -410.02559 0 Loop time of 1.63949 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 = -410.022620244 -410.025591147 -410.025591147 Force two-norm initial, final = 0.805656 2.39722e-08 Force max component initial, final = 0.728137 1.15166e-08 Final line search alpha, max atom move = 1 1.15166e-08 Iterations, force evaluations = 1173 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2426 | 1.2426 | 1.2426 | 0.0 | 75.79 Neigh | 0.21129 | 0.21129 | 0.21129 | 0.0 | 12.89 Comm | 0.055322 | 0.055322 | 0.055322 | 0.0 | 3.37 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.02 Modify | 0.0012441 | 0.0012441 | 0.0012441 | 0.0 | 0.08 Other | | 0.1287 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22860 ave 22860 max 22860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22860 Ave neighs/atom = 197.069 Neighbor list builds = 380 Dangerous builds = 337 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485679 -409.96938 -409.96938 154.00382 -309.41879 49.621885 721.80836 -409.96938 0 485700 -409.97124 -409.97124 -161.61745 -188.99724 -230.2368 -65.618306 -409.97124 0 485800 -409.97153 -409.97153 -15.621497 -21.641367 -27.958325 2.735202 -409.97153 0 485900 -409.97156 -409.97156 -6.8874842 -7.9179461 -11.819216 -0.92529065 -409.97156 0 486000 -409.97156 -409.97156 -1.9137049 -2.1528507 -3.1868476 -0.40141655 -409.97156 0 486100 -409.97156 -409.97156 -0.96916907 -1.1062384 -1.6397356 -0.16153319 -409.97156 0 486200 -409.97156 -409.97156 -0.46518021 -0.56022404 -0.84805308 0.012736479 -409.97156 0 486300 -409.97156 -409.97156 -0.3536575 -0.42549558 -0.66082255 0.025345629 -409.97156 0 486400 -409.97156 -409.97156 -0.1814405 -0.27194218 -0.48425048 0.21187118 -409.97156 0 486500 -409.97156 -409.97156 0.17919502 0.1328279 0.11062681 0.29413036 -409.97156 0 486600 -409.97156 -409.97156 -0.021979097 -0.024525496 -0.037373494 -0.0040383015 -409.97156 0 486700 -409.97156 -409.97156 0.0079864824 0.0066891526 0.008091621 0.0091786735 -409.97156 0 486800 -409.97156 -409.97156 -1.9805016e-06 -1.6931089e-06 -9.9932599e-07 -3.24907e-06 -409.97156 0 486900 -409.97156 -409.97156 -5.6368271e-09 8.6105294e-08 2.3163158e-08 -1.2617893e-07 -409.97156 0 486906 -409.97156 -409.97156 1.1118452e-07 1.4602795e-07 1.5339041e-07 3.41352e-08 -409.97156 0 Loop time of 1.69216 on 1 procs for 1227 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.969383717 -409.971564138 -409.971564138 Force two-norm initial, final = 0.699846 1.84554e-10 Force max component initial, final = 0.618557 1.31459e-10 Final line search alpha, max atom move = 1 1.31459e-10 Iterations, force evaluations = 1227 2454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.33 | 1.33 | 1.33 | 0.0 | 78.60 Neigh | 0.16695 | 0.16695 | 0.16695 | 0.0 | 9.87 Comm | 0.054765 | 0.054765 | 0.054765 | 0.0 | 3.24 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.02 Modify | 0.0014155 | 0.0014155 | 0.0014155 | 0.0 | 0.08 Other | | 0.1387 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22860 ave 22860 max 22860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22860 Ave neighs/atom = 197.069 Neighbor list builds = 308 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486906 -409.92466 -409.92466 105.41253 -267.48078 17.944534 565.77382 -409.92466 0 487000 -409.92606 -409.92606 5.9785282 -0.19926684 -6.4011371 24.535989 -409.92606 0 487100 -409.92608 -409.92608 8.7331548 0.91819257 -8.4439838 33.725255 -409.92608 0 487200 -409.92609 -409.92609 3.7124787 1.8562885 0.37915264 8.901995 -409.92609 0 487300 -409.92609 -409.92609 -0.2215252 -0.099601464 0.014828745 -0.57980288 -409.92609 0 487400 -409.92609 -409.92609 -0.86815544 -0.4269339 -0.030342966 -2.1471894 -409.92609 0 487500 -409.92609 -409.92609 -0.40488447 -0.1937372 0.000269709 -1.0211859 -409.92609 0 487600 -409.92609 -409.92609 -0.10804153 -0.038635675 0.032388207 -0.31787712 -409.92609 0 487700 -409.92609 -409.92609 -0.0023514655 -0.010049714 -0.021924593 0.02491991 -409.92609 0 487800 -409.92609 -409.92609 0.0014858823 0.0014268242 0.0017272377 0.001303585 -409.92609 0 487900 -409.92609 -409.92609 0.00010224367 4.6098599e-05 3.0543363e-05 0.00023008903 -409.92609 0 488000 -409.92609 -409.92609 -2.1170265e-05 -3.0964763e-05 -1.6196609e-05 -1.6349422e-05 -409.92609 0 488100 -409.92609 -409.92609 -1.6033874e-07 -3.3945691e-07 -9.181388e-08 -4.9745413e-08 -409.92609 0 488200 -409.92609 -409.92609 -3.1018923e-09 4.1523103e-09 -7.585826e-09 -5.8721612e-09 -409.92609 0 488253 -409.92609 -409.92609 4.1739494e-10 6.6240305e-10 -2.1214169e-10 8.0192347e-10 -409.92609 0 Loop time of 1.87718 on 1 procs for 1347 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.924660529 -409.926087357 -409.926087357 Force two-norm initial, final = 0.55795 1.43505e-12 Force max component initial, final = 0.48491 6.87218e-13 Final line search alpha, max atom move = 1 6.87218e-13 Iterations, force evaluations = 1347 2694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4655 | 1.4655 | 1.4655 | 0.0 | 78.07 Neigh | 0.19538 | 0.19538 | 0.19538 | 0.0 | 10.41 Comm | 0.060872 | 0.060872 | 0.060872 | 0.0 | 3.24 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.02 Modify | 0.0015032 | 0.0015032 | 0.0015032 | 0.0 | 0.08 Other | | 0.1536 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22852 ave 22852 max 22852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22852 Ave neighs/atom = 197 Neighbor list builds = 341 Dangerous builds = 297 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488253 -409.8898 -409.8898 69.817749 -206.47155 -1.0984242 417.02322 -409.8898 0 488300 -409.89058 -409.89058 9.2972095 1.4441174 -6.1815595 32.629071 -409.89058 0 488400 -409.89061 -409.89061 7.8813747 0.8317515 -5.1387663 27.951139 -409.89061 0 488500 -409.89062 -409.89062 3.6710309 1.9564154 0.88405247 8.1726248 -409.89062 0 488600 -409.89062 -409.89062 1.0298081 0.49275549 0.11881913 2.4778497 -409.89062 0 488700 -409.89062 -409.89062 0.93625917 0.42647471 0.056003181 2.3262996 -409.89062 0 488800 -409.89062 -409.89062 0.33748156 0.13990424 -0.013503519 0.88604395 -409.89062 0 488900 -409.89062 -409.89062 0.58237956 0.26601772 0.031917321 1.4492036 -409.89062 0 489000 -409.89062 -409.89062 0.058844534 0.046274335 0.041623696 0.088635571 -409.89062 0 489100 -409.89062 -409.89062 0.039090544 0.052858293 0.042299582 0.022113755 -409.89062 0 489200 -409.89062 -409.89062 0.0073012996 0.0036560112 0.011270795 0.0069770922 -409.89062 0 489300 -409.89062 -409.89062 0.00014999439 -0.0020393809 0.00027194833 0.0022174158 -409.89062 0 489346 -409.89062 -409.89062 6.1887352e-05 -6.7545021e-06 4.4231725e-05 0.00014818483 -409.89062 0 Loop time of 1.51235 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 = -409.889800624 -409.890617189 -409.890617189 Force two-norm initial, final = 0.415428 1.56129e-07 Force max component initial, final = 0.357458 1.27006e-07 Final line search alpha, max atom move = 1 1.27006e-07 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1921 | 1.1921 | 1.1921 | 0.0 | 78.83 Neigh | 0.14524 | 0.14524 | 0.14524 | 0.0 | 9.60 Comm | 0.049184 | 0.049184 | 0.049184 | 0.0 | 3.25 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.01 Modify | 0.0012374 | 0.0012374 | 0.0012374 | 0.0 | 0.08 Other | | 0.1243 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22844 ave 22844 max 22844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22844 Ave neighs/atom = 196.931 Neighbor list builds = 262 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489346 -409.8661 -409.8661 31.154106 -140.71351 -21.533555 255.70939 -409.8661 0 489400 -409.86642 -409.86642 7.8834094 0.095247181 -3.0000116 26.554993 -409.86642 0 489500 -409.86644 -409.86644 2.1722691 1.1627198 0.30199451 5.0520928 -409.86644 0 489600 -409.86644 -409.86644 2.2336888 0.91048926 0.25111111 5.5394662 -409.86644 0 489700 -409.86644 -409.86644 -1.0804918 -1.0504203 -1.376721 -0.8143341 -409.86644 0 489800 -409.86644 -409.86644 -0.20371585 -0.17599228 -0.20934383 -0.22581143 -409.86644 0 489900 -409.86644 -409.86644 -0.055854505 -0.095132036 -0.093164328 0.020732849 -409.86644 0 490000 -409.86644 -409.86644 -0.055547089 -0.033015092 -0.057128106 -0.076498069 -409.86644 0 490100 -409.86644 -409.86644 0.014520705 0.0021364796 0.043805692 -0.0023800569 -409.86644 0 490200 -409.86644 -409.86644 0.0012245379 0.00089650458 0.0010315087 0.0017456003 -409.86644 0 490297 -409.86644 -409.86644 4.0209287e-05 -0.00038107284 -3.6532546e-05 0.00053823325 -409.86644 0 Loop time of 1.263 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 = -409.866100755 -409.866437852 -409.866437852 Force two-norm initial, final = 0.262139 1.19546e-06 Force max component initial, final = 0.219202 4.61359e-07 Final line search alpha, max atom move = 1 4.61359e-07 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0113 | 1.0113 | 1.0113 | 0.0 | 80.07 Neigh | 0.10447 | 0.10447 | 0.10447 | 0.0 | 8.27 Comm | 0.040199 | 0.040199 | 0.040199 | 0.0 | 3.18 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.0010571 | 0.0010571 | 0.0010571 | 0.0 | 0.08 Other | | 0.1058 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22832 ave 22832 max 22832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22832 Ave neighs/atom = 196.828 Neighbor list builds = 190 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 : 490297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490297 -409.85426 -409.85426 17.346543 -51.774463 -22.488423 126.30251 -409.85426 0 490300 -409.85428 -409.85428 16.018702 159.38946 -45.788174 -65.545179 -409.85428 0 490400 -409.85434 -409.85434 -2.4399894 -3.153733 -4.1154903 -0.050744997 -409.85434 0 490500 -409.85435 -409.85435 -2.531161 -3.3880437 -4.446387 0.24094776 -409.85435 0 490600 -409.85435 -409.85435 -0.55411315 -0.75909693 -1.0037299 0.10048736 -409.85435 0 490700 -409.85435 -409.85435 0.085863479 0.033232227 0.20262884 0.021729369 -409.85435 0 490800 -409.85435 -409.85435 -0.067375413 -0.20203727 0.0032097716 -0.0032987401 -409.85435 0 490900 -409.85435 -409.85435 -0.0012527877 -0.0012872856 -0.001243401 -0.0012276763 -409.85435 0 490949 -409.85435 -409.85435 0.0005903027 0.002617961 0.00068225322 -0.0015293061 -409.85435 0 Loop time of 0.813239 on 1 procs for 652 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.854262345 -409.85434653 -409.85434653 Force two-norm initial, final = 0.124501 2.68969e-06 Force max component initial, final = 0.108275 2.2444e-06 Final line search alpha, max atom move = 1 2.2444e-06 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69762 | 0.69762 | 0.69762 | 0.0 | 85.78 Neigh | 0.019024 | 0.019024 | 0.019024 | 0.0 | 2.34 Comm | 0.023732 | 0.023732 | 0.023732 | 0.0 | 2.92 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.09 Other | | 0.07197 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22848 ave 22848 max 22848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22848 Ave neighs/atom = 196.966 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 : 490949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490949 -409.85459 -409.85459 3.031984 38.554751 -24.693388 -4.765411 -409.85459 0 491000 -409.8546 -409.8546 -0.68508704 -0.99485721 -1.2475473 0.18714335 -409.8546 0 491100 -409.8546 -409.8546 -0.5488243 -0.7220092 -0.89558565 -0.028878035 -409.8546 0 491200 -409.8546 -409.8546 -0.28476518 -0.39161347 -0.49073409 0.028052023 -409.8546 0 491300 -409.8546 -409.8546 0.17218376 0.20014018 0.23864982 0.077761295 -409.8546 0 491400 -409.8546 -409.8546 -0.12681105 -0.16224235 -0.10299779 -0.11519301 -409.8546 0 491500 -409.8546 -409.8546 -0.086467119 -0.045621165 -0.16870346 -0.045076729 -409.8546 0 491600 -409.8546 -409.8546 0.0020366359 0.0014427302 0.0025146593 0.002152518 -409.8546 0 491700 -409.8546 -409.8546 -0.00013195848 -0.00013560793 -6.5233408e-05 -0.00019503411 -409.8546 0 491738 -409.8546 -409.8546 -0.00012016089 -5.1374836e-05 -9.4136634e-05 -0.00021497119 -409.8546 0 Loop time of 0.91801 on 1 procs for 789 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.854588866 -409.854595935 -409.854595935 Force two-norm initial, final = 0.0409257 2.18692e-07 Force max component initial, final = 0.0330526 1.84294e-07 Final line search alpha, max atom move = 1 1.84294e-07 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80708 | 0.80708 | 0.80708 | 0.0 | 87.92 Neigh | 0.0022659 | 0.0022659 | 0.0022659 | 0.0 | 0.25 Comm | 0.025742 | 0.025742 | 0.025742 | 0.0 | 2.80 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.09 Other | | 0.08192 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491738 -409.8671 -409.8671 -15.929287 128.781 -35.544397 -141.02447 -409.8671 0 491800 -409.86722 -409.86722 -3.5325723 -2.1288095 -3.7652636 -4.7036438 -409.86722 0 491900 -409.86722 -409.86722 -1.455599 -2.4073795 -2.8794211 0.92000376 -409.86722 0 492000 -409.86722 -409.86722 0.25522718 0.57067956 0.075617146 0.11938483 -409.86722 0 492058 -409.86722 -409.86722 0.049069612 0.023319444 0.082874217 0.041015175 -409.86722 0 Loop time of 0.389928 on 1 procs for 320 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.867100182 -409.867218236 -409.867218236 Force two-norm initial, final = 0.172039 9.91239e-05 Force max component initial, final = 0.120899 7.10489e-05 Final line search alpha, max atom move = 1 7.10489e-05 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32919 | 0.32919 | 0.32919 | 0.0 | 84.42 Neigh | 0.015043 | 0.015043 | 0.015043 | 0.0 | 3.86 Comm | 0.011626 | 0.011626 | 0.011626 | 0.0 | 2.98 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.09 Other | | 0.03367 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22824 ave 22824 max 22824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22824 Ave neighs/atom = 196.759 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492058 -409.89161 -409.89161 -28.163784 218.87481 -39.719457 -263.6467 -409.89161 0 492100 -409.892 -409.892 13.930951 15.28847 24.762526 1.7418566 -409.892 0 492200 -409.89201 -409.89201 1.1649153 1.4533605 0.73905634 1.302329 -409.89201 0 492300 -409.89201 -409.89201 0.25191852 0.34645787 0.27677555 0.13252215 -409.89201 0 492400 -409.89201 -409.89201 -0.023548294 -0.016049711 -0.020035596 -0.034559576 -409.89201 0 492500 -409.89201 -409.89201 0.0018254304 0.0032322965 0.0010674966 0.001176498 -409.89201 0 492600 -409.89201 -409.89201 -0.00042893358 -0.00053460037 -0.00029753474 -0.00045466564 -409.89201 0 492700 -409.89201 -409.89201 -1.1202976e-05 1.7343149e-05 -4.3363511e-05 -7.5885657e-06 -409.89201 0 492800 -409.89201 -409.89201 8.8038564e-08 9.7419799e-07 7.2842301e-08 -7.829246e-07 -409.89201 0 492818 -409.89201 -409.89201 -6.5601287e-11 -4.7738906e-09 -7.2294804e-09 1.1806567e-08 -409.89201 0 Loop time of 0.950571 on 1 procs for 760 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.891613988 -409.892008902 -409.892008902 Force two-norm initial, final = 0.306147 3.16351e-11 Force max component initial, final = 0.226017 1.01222e-11 Final line search alpha, max atom move = 1 1.01222e-11 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81858 | 0.81858 | 0.81858 | 0.0 | 86.12 Neigh | 0.017627 | 0.017627 | 0.017627 | 0.0 | 1.85 Comm | 0.027696 | 0.027696 | 0.027696 | 0.0 | 2.91 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.08 Other | | 0.08566 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22792 ave 22792 max 22792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22792 Ave neighs/atom = 196.483 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 : 492818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492818 -409.92763 -409.92763 -28.208599 308.4812 -31.022275 -362.08472 -409.92763 0 492900 -409.92841 -409.92841 3.7639782 7.6250368 19.085671 -15.418773 -409.92841 0 493000 -409.92842 -409.92842 -0.10044366 0.27282526 0.19073857 -0.7648948 -409.92842 0 493100 -409.92842 -409.92842 -0.17920277 -0.15723099 -0.23403294 -0.14634439 -409.92842 0 493200 -409.92842 -409.92842 -0.025638556 -0.013948607 -0.020926308 -0.042040752 -409.92842 0 493256 -409.92842 -409.92842 0.009737976 0.023860068 -0.0065924118 0.011946272 -409.92842 0 Loop time of 0.550987 on 1 procs for 438 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.927631489 -409.928419677 -409.928419677 Force two-norm initial, final = 0.42376 2.43958e-05 Force max component initial, final = 0.310391 2.04484e-05 Final line search alpha, max atom move = 1 2.04484e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45825 | 0.45825 | 0.45825 | 0.0 | 83.17 Neigh | 0.027309 | 0.027309 | 0.027309 | 0.0 | 4.96 Comm | 0.016659 | 0.016659 | 0.016659 | 0.0 | 3.02 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.09 Other | | 0.04817 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 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 : 493256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493256 -409.97416 -409.97416 -43.43999 374.35649 -31.76234 -472.91413 -409.97416 0 493300 -409.97544 -409.97544 -8.381137 -26.245595 -4.5393482 5.6415322 -409.97544 0 493400 -409.97547 -409.97547 -2.5766295 -1.7963092 -3.1155763 -2.818003 -409.97547 0 493500 -409.97547 -409.97547 0.7272669 0.71187729 0.3852531 1.0846703 -409.97547 0 493600 -409.97547 -409.97547 -0.23862666 -0.17255323 -0.48740067 -0.055926082 -409.97547 0 493700 -409.97547 -409.97547 -0.030346323 -0.085150895 0.018006418 -0.023894492 -409.97547 0 493800 -409.97547 -409.97547 -0.0010485971 0.00031400529 0.00037395948 -0.003833756 -409.97547 0 493900 -409.97547 -409.97547 0.00016206671 0.0011955527 0.00032973927 -0.0010390918 -409.97547 0 494000 -409.97547 -409.97547 -0.00016095073 -6.5263404e-05 -0.00014440979 -0.000273179 -409.97547 0 494012 -409.97547 -409.97547 7.0283878e-06 9.6348707e-06 4.0929658e-06 7.357327e-06 -409.97547 0 Loop time of 0.924216 on 1 procs for 756 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.9741623 -409.975473173 -409.975473173 Force two-norm initial, final = 0.537134 1.13127e-08 Force max component initial, final = 0.405375 8.25619e-09 Final line search alpha, max atom move = 1 8.25619e-09 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79209 | 0.79209 | 0.79209 | 0.0 | 85.70 Neigh | 0.022848 | 0.022848 | 0.022848 | 0.0 | 2.47 Comm | 0.027173 | 0.027173 | 0.027173 | 0.0 | 2.94 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.08 Other | | 0.08116 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22824 ave 22824 max 22824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22824 Ave neighs/atom = 196.759 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 : 494012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494012 -410.02924 -410.02924 -75.033887 398.26007 -37.36349 -585.99824 -410.02924 0 494100 -410.03115 -410.03115 -1.0081736 -0.86487902 -1.178983 -0.9806587 -410.03115 0 494200 -410.03116 -410.03116 -0.161918 0.051989034 -0.096410401 -0.44133262 -410.03116 0 494300 -410.03116 -410.03116 0.017094493 -0.034598968 0.043079369 0.042803079 -410.03116 0 494337 -410.03116 -410.03116 -0.0048335054 -0.023314638 0.0043198162 0.0044943051 -410.03116 0 Loop time of 0.398968 on 1 procs for 325 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.029242647 -410.031157554 -410.031157554 Force two-norm initial, final = 0.631555 3.28177e-05 Force max component initial, final = 0.502271 1.99758e-05 Final line search alpha, max atom move = 1 1.99758e-05 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33473 | 0.33473 | 0.33473 | 0.0 | 83.90 Neigh | 0.017598 | 0.017598 | 0.017598 | 0.0 | 4.41 Comm | 0.012051 | 0.012051 | 0.012051 | 0.0 | 3.02 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.09 Other | | 0.03417 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 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 : 494337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494337 -410.08962 -410.08962 -128.38723 356.52018 -62.000892 -679.68098 -410.08962 0 494400 -410.09211 -410.09211 6.7361198 1.5632282 12.413773 6.2313588 -410.09211 0 494500 -410.09213 -410.09213 0.61987574 -1.5488188 1.312839 2.095607 -410.09213 0 494600 -410.09213 -410.09213 1.1346395 0.50517534 0.24490469 2.6538384 -410.09213 0 494700 -410.09213 -410.09213 -0.22115485 0.3935161 0.16758743 -1.2245681 -410.09213 0 494800 -410.09213 -410.09213 0.056937931 0.059288667 0.0054051952 0.10611993 -410.09213 0 494900 -410.09213 -410.09213 -0.090745693 -0.090273504 -0.066803472 -0.1151601 -410.09213 0 494944 -410.09213 -410.09213 0.0031312509 -0.010984578 0.015178067 0.005200264 -410.09213 0 Loop time of 0.724762 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 = -410.089619033 -410.09212945 -410.09212945 Force two-norm initial, final = 0.687532 1.82401e-05 Force max component initial, final = 0.582511 1.30076e-05 Final line search alpha, max atom move = 1 1.30076e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61893 | 0.61893 | 0.61893 | 0.0 | 85.40 Neigh | 0.019746 | 0.019746 | 0.019746 | 0.0 | 2.72 Comm | 0.021384 | 0.021384 | 0.021384 | 0.0 | 2.95 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.09 Other | | 0.06392 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22764 ave 22764 max 22764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22764 Ave neighs/atom = 196.241 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 : 494944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494944 -410.15235 -410.15235 -187.24146 289.85904 -98.658339 -752.92507 -410.15235 0 495000 -410.1553 -410.1553 6.0024741 12.996309 6.5318084 -1.520695 -410.1553 0 495100 -410.15536 -410.15536 -0.54465457 -0.44420044 -0.46090147 -0.72886179 -410.15536 0 495200 -410.15536 -410.15536 -0.97957415 -2.185638 -0.76668621 0.013601741 -410.15536 0 495300 -410.15536 -410.15536 -0.13045786 -0.48971975 -0.40179648 0.50014266 -410.15536 0 495400 -410.15536 -410.15536 0.045424235 0.055709457 0.037066295 0.043496952 -410.15536 0 495500 -410.15536 -410.15536 -0.0065768157 -0.0085841842 1.7420789e-05 -0.011163684 -410.15536 0 495600 -410.15536 -410.15536 -0.0075427002 -0.009781599 -0.0015824544 -0.011264047 -410.15536 0 495700 -410.15536 -410.15536 -0.0001622675 -0.00059360922 -0.00059282895 0.00069963567 -410.15536 0 495775 -410.15536 -410.15536 1.0405005e-07 1.1077803e-07 9.2769674e-08 1.0860245e-07 -410.15536 0 Loop time of 1.03329 on 1 procs for 831 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.152349103 -410.155356414 -410.155356414 Force two-norm initial, final = 0.72666 1.69779e-10 Force max component initial, final = 0.645191 9.4883e-11 Final line search alpha, max atom move = 1 9.4883e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85237 | 0.85237 | 0.85237 | 0.0 | 82.49 Neigh | 0.058877 | 0.058877 | 0.058877 | 0.0 | 5.70 Comm | 0.031923 | 0.031923 | 0.031923 | 0.0 | 3.09 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 0.09 Other | | 0.08903 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22769 ave 22769 max 22769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22769 Ave neighs/atom = 196.284 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 : 495775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495775 -410.21507 -410.21507 -200.53514 251.96066 -93.565426 -760.00066 -410.21507 0 495800 -410.2179 -410.2179 -76.472462 -58.397312 -155.33085 -15.689224 -410.2179 0 495900 -410.2181 -410.2181 9.3459725 14.951364 12.816367 0.27018654 -410.2181 0 496000 -410.21811 -410.21811 3.352296 2.1745978 2.8230669 5.0592234 -410.21811 0 496100 -410.21811 -410.21811 5.8284475 3.3667571 8.3846928 5.7338926 -410.21811 0 496200 -410.21811 -410.21811 -0.045427864 -0.61603437 0.27003334 0.20971744 -410.21811 0 496294 -410.21811 -410.21811 -0.010938141 0.0034450438 -0.047115983 0.010856517 -410.21811 0 Loop time of 0.707501 on 1 procs for 519 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.21507198 -410.218111085 -410.218111085 Force two-norm initial, final = 0.720615 4.73562e-05 Force max component initial, final = 0.651125 4.03618e-05 Final line search alpha, max atom move = 1 4.03618e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52292 | 0.52292 | 0.52292 | 0.0 | 73.91 Neigh | 0.10525 | 0.10525 | 0.10525 | 0.0 | 14.88 Comm | 0.024556 | 0.024556 | 0.024556 | 0.0 | 3.47 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.01 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.08 Other | | 0.05411 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22784 ave 22784 max 22784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22784 Ave neighs/atom = 196.414 Neighbor list builds = 192 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 : 496294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496294 -410.27333 -410.27333 -190.61172 172.75963 -67.170037 -677.42475 -410.27333 0 496300 -410.27512 -410.27512 75.794823 50.058863 79.114309 98.211297 -410.27512 0 496400 -410.27576 -410.27576 -15.445063 -13.591545 -13.283199 -19.460444 -410.27576 0 496500 -410.27579 -410.27579 -5.0747321 0.64761528 0.20428966 -16.076101 -410.27579 0 496600 -410.27579 -410.27579 -0.14329067 -0.10867252 -0.30951152 -0.01168796 -410.27579 0 496700 -410.27579 -410.27579 0.11408219 0.1256884 0.24343782 -0.026879647 -410.27579 0 496800 -410.27579 -410.27579 0.11760253 0.11370357 -0.008046877 0.2471509 -410.27579 0 496900 -410.27579 -410.27579 0.066060114 0.02081285 0.060173184 0.11719431 -410.27579 0 497000 -410.27579 -410.27579 0.0081268088 0.011499544 0.010038324 0.0028425589 -410.27579 0 497100 -410.27579 -410.27579 0.0020172403 0.0036825867 0.0007355165 0.0016336178 -410.27579 0 497200 -410.27579 -410.27579 8.0588096e-05 3.8114976e-05 0.00015499904 4.8650273e-05 -410.27579 0 497300 -410.27579 -410.27579 5.5997897e-07 1.4729576e-06 2.5408692e-07 -4.7107662e-08 -410.27579 0 497400 -410.27579 -410.27579 -1.7915967e-09 2.3224697e-09 1.7054297e-08 -2.4751557e-08 -410.27579 0 497500 -410.27579 -410.27579 -8.242619e-09 -7.4443921e-09 -8.7285992e-09 -8.5548657e-09 -410.27579 0 497513 -410.27579 -410.27579 6.527144e-09 5.9912544e-09 7.8493076e-09 5.7408699e-09 -410.27579 0 Loop time of 1.6097 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 = -410.273329122 -410.275794024 -410.275794024 Force two-norm initial, final = 0.630114 9.98613e-12 Force max component initial, final = 0.580255 6.72259e-12 Final line search alpha, max atom move = 1 6.72259e-12 Iterations, force evaluations = 1219 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2848 | 1.2848 | 1.2848 | 0.0 | 79.82 Neigh | 0.1366 | 0.1366 | 0.1366 | 0.0 | 8.49 Comm | 0.051662 | 0.051662 | 0.051662 | 0.0 | 3.21 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.02 Modify | 0.0014386 | 0.0014386 | 0.0014386 | 0.0 | 0.09 Other | | 0.1349 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22772 ave 22772 max 22772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22772 Ave neighs/atom = 196.31 Neighbor list builds = 246 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497513 -410.32054 -410.32054 -182.80941 90.016232 -54.517562 -583.92689 -410.32054 0 497600 -410.3222 -410.3222 13.013161 31.760669 9.5143815 -2.235567 -410.3222 0 497700 -410.32221 -410.32221 0.7930649 1.5218081 0.081089633 0.77629697 -410.32221 0 497800 -410.32221 -410.32221 0.020947341 -0.0098526353 -0.35287868 0.42557334 -410.32221 0 497900 -410.32221 -410.32221 0.17416502 0.040413828 0.31111125 0.17096998 -410.32221 0 498000 -410.32221 -410.32221 -0.0056773604 -0.0077786803 -0.002986718 -0.006266683 -410.32221 0 498100 -410.32221 -410.32221 -0.00013862726 -0.0001956629 -8.7838956e-05 -0.00013237993 -410.32221 0 498200 -410.32221 -410.32221 -1.4121176e-05 -1.190249e-05 -2.3113084e-05 -7.3479536e-06 -410.32221 0 498300 -410.32221 -410.32221 9.8378657e-09 3.4582981e-08 4.7163863e-10 -5.5410226e-09 -410.32221 0 498382 -410.32221 -410.32221 -1.3350367e-08 -2.5187633e-08 -3.9292198e-09 -1.0934247e-08 -410.32221 0 Loop time of 1.1006 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 = -410.320544598 -410.322208855 -410.322208855 Force two-norm initial, final = 0.530436 2.39407e-11 Force max component initial, final = 0.500073 2.15639e-11 Final line search alpha, max atom move = 1 2.15639e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92669 | 0.92669 | 0.92669 | 0.0 | 84.20 Neigh | 0.041215 | 0.041215 | 0.041215 | 0.0 | 3.74 Comm | 0.033512 | 0.033512 | 0.033512 | 0.0 | 3.04 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.0010085 | 0.0010085 | 0.0010085 | 0.0 | 0.09 Other | | 0.098 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 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 : 498382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498382 -410.35047 -410.35047 -162.47104 -12.602178 -37.294533 -437.5164 -410.35047 0 498400 -410.35115 -410.35115 47.946895 -14.337359 105.73085 52.4472 -410.35115 0 498500 -410.35126 -410.35126 -0.82029527 -1.1430611 2.8171968 -4.1350215 -410.35126 0 498600 -410.35126 -410.35126 -1.1428216 -1.6426597 -0.47906138 -1.3067439 -410.35126 0 498700 -410.35126 -410.35126 -1.339523 -0.60108355 -1.9797612 -1.4377243 -410.35126 0 498800 -410.35126 -410.35126 -0.51553771 -0.90055308 -0.49398219 -0.15207786 -410.35126 0 498900 -410.35126 -410.35126 -0.050581399 -0.06438944 0.0075764509 -0.094931208 -410.35126 0 499000 -410.35126 -410.35126 -0.019830202 -0.021880041 -0.00055829954 -0.037052267 -410.35126 0 499100 -410.35126 -410.35126 -0.0020417843 -0.00042732308 -0.00084532409 -0.0048527056 -410.35126 0 499200 -410.35126 -410.35126 -9.9813916e-05 -9.421345e-06 -0.00056892812 0.00027890772 -410.35126 0 499300 -410.35126 -410.35126 -1.9096566e-06 -1.9357017e-06 -3.9990427e-07 -3.3933638e-06 -410.35126 0 499400 -410.35126 -410.35126 -1.6192854e-07 -4.127724e-07 3.2039927e-07 -3.9341249e-07 -410.35126 0 499500 -410.35126 -410.35126 -1.2897248e-09 -3.514571e-09 -1.0362449e-08 1.0007845e-08 -410.35126 0 499517 -410.35126 -410.35126 -7.9167497e-10 4.9220199e-10 -4.7680651e-10 -2.3904204e-09 -410.35126 0 Loop time of 1.3777 on 1 procs for 1135 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.350474626 -410.351260153 -410.351260153 Force two-norm initial, final = 0.389318 2.65548e-12 Force max component initial, final = 0.374626 2.04693e-12 Final line search alpha, max atom move = 1 2.04693e-12 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.182 | 1.182 | 1.182 | 0.0 | 85.80 Neigh | 0.030634 | 0.030634 | 0.030634 | 0.0 | 2.22 Comm | 0.040196 | 0.040196 | 0.040196 | 0.0 | 2.92 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.02 Modify | 0.0012679 | 0.0012679 | 0.0012679 | 0.0 | 0.09 Other | | 0.1233 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 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 : 499517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499517 -410.35939 -410.35939 -93.364991 -106.72911 2.6165574 -175.98242 -410.35939 0 499600 -410.35951 -410.35951 2.8251771 3.3853172 2.9117927 2.1784215 -410.35951 0 499700 -410.35951 -410.35951 1.1018018 1.2843596 2.4281213 -0.4070756 -410.35951 0 499800 -410.35951 -410.35951 0.8548594 0.38827122 1.4684731 0.70783386 -410.35951 0 499900 -410.35951 -410.35951 0.60019902 0.12274149 0.625502 1.0523536 -410.35951 0 500000 -410.35951 -410.35951 -0.34141428 0.51162625 -1.1475056 -0.38836349 -410.35951 0 500100 -410.35951 -410.35951 0.014903739 0.0072314555 0.035172038 0.0023077248 -410.35951 0 500200 -410.35951 -410.35951 0.014849457 0.018251994 0.012642592 0.013653784 -410.35951 0 500300 -410.35951 -410.35951 0.0024929508 -0.0035841445 0.0043409703 0.0067220265 -410.35951 0 500400 -410.35951 -410.35951 -4.8068749e-05 -6.0136948e-05 -3.0119935e-05 -5.3949364e-05 -410.35951 0 500500 -410.35951 -410.35951 1.8447927e-07 4.4815657e-07 3.8809075e-07 -2.8280952e-07 -410.35951 0 500561 -410.35951 -410.35951 3.2779368e-09 9.1406685e-10 3.3657719e-09 5.5539716e-09 -410.35951 0 Loop time of 1.24231 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 = -410.359390537 -410.359513289 -410.359513289 Force two-norm initial, final = 0.179979 7.2793e-12 Force max component initial, final = 0.150666 4.75499e-12 Final line search alpha, max atom move = 1 4.75499e-12 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0736 | 1.0736 | 1.0736 | 0.0 | 86.42 Neigh | 0.020685 | 0.020685 | 0.020685 | 0.0 | 1.67 Comm | 0.03598 | 0.03598 | 0.03598 | 0.0 | 2.90 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.02 Modify | 0.0011027 | 0.0011027 | 0.0011027 | 0.0 | 0.09 Other | | 0.1107 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 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 : 500561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500561 -410.34555 -410.34555 -10.98662 -201.10889 48.08783 120.0612 -410.34555 0 500600 -410.34572 -410.34572 -2.4914194 -0.96877608 -3.3332295 -3.1722525 -410.34572 0 500700 -410.34573 -410.34573 2.3714234 2.2369702 0.75344762 4.1238525 -410.34573 0 500800 -410.34573 -410.34573 0.98573483 0.051819481 1.2376747 1.6677103 -410.34573 0 500900 -410.34573 -410.34573 -0.23173146 -0.20453929 -0.43633816 -0.054316934 -410.34573 0 501000 -410.34573 -410.34573 -0.00061665191 0.005440432 -0.13096888 0.12367849 -410.34573 0 501078 -410.34573 -410.34573 -0.0036334884 -0.0036163234 -0.0034031561 -0.0038809856 -410.34573 0 Loop time of 0.631557 on 1 procs for 517 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.345553205 -410.345727267 -410.345727267 Force two-norm initial, final = 0.211531 5.7328e-06 Force max component initial, final = 0.172166 3.32223e-06 Final line search alpha, max atom move = 1 3.32223e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54606 | 0.54606 | 0.54606 | 0.0 | 86.46 Neigh | 0.0094459 | 0.0094459 | 0.0094459 | 0.0 | 1.50 Comm | 0.018438 | 0.018438 | 0.018438 | 0.0 | 2.92 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.09 Other | | 0.05696 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22808 ave 22808 max 22808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22808 Ave neighs/atom = 196.621 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 : 501078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501078 -410.31018 -410.31018 89.706229 -232.34037 98.227876 403.23118 -410.31018 0 501100 -410.31106 -410.31106 -2.8196323 16.523326 -2.0802953 -22.901928 -410.31106 0 501200 -410.31112 -410.31112 0.82669792 0.84237584 0.66837508 0.96934284 -410.31112 0 501300 -410.31112 -410.31112 -3.6212616 -4.0275347 -3.6632715 -3.1729784 -410.31112 0 501400 -410.31112 -410.31112 -0.21802 -0.27870524 -0.11200109 -0.26335368 -410.31112 0 501500 -410.31112 -410.31112 0.016128971 0.0014345886 0.020686011 0.026266313 -410.31112 0 501600 -410.31112 -410.31112 0.030382242 0.064267367 0.034170518 -0.0072911585 -410.31112 0 501700 -410.31112 -410.31112 0.0035491465 0.0084033259 0.0033507811 -0.0011066675 -410.31112 0 501789 -410.31112 -410.31112 1.1842595e-05 0.0001247693 0.00010978008 -0.00019902159 -410.31112 0 Loop time of 0.840295 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 = -410.310177281 -410.311119622 -410.311119622 Force two-norm initial, final = 0.425513 3.75721e-07 Force max component initial, final = 0.3452 1.70361e-07 Final line search alpha, max atom move = 1 1.70361e-07 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72661 | 0.72661 | 0.72661 | 0.0 | 86.47 Neigh | 0.013222 | 0.013222 | 0.013222 | 0.0 | 1.57 Comm | 0.024534 | 0.024534 | 0.024534 | 0.0 | 2.92 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.09 Other | | 0.07502 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22808 ave 22808 max 22808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22808 Ave neighs/atom = 196.621 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501789 -410.25892 -410.25892 187.71915 -217.61376 144.18535 636.58588 -410.25892 0 501800 -410.26057 -410.26057 96.597224 -97.670255 235.94922 151.51271 -410.26057 0 501900 -410.26096 -410.26096 2.4590845 18.058541 -13.758046 3.0767583 -410.26096 0 502000 -410.26096 -410.26096 -0.052070849 -0.14150793 0.21364818 -0.2283528 -410.26096 0 502100 -410.26097 -410.26097 -0.85754775 -1.0003105 -0.8868474 -0.68548535 -410.26097 0 502200 -410.26097 -410.26097 -0.74781545 0.067158588 -1.1701204 -1.1404845 -410.26097 0 502300 -410.26097 -410.26097 0.0081801435 0.0019191382 0.010983046 0.011638247 -410.26097 0 502400 -410.26097 -410.26097 0.0023318688 0.0039946346 0.00099672134 0.0020042505 -410.26097 0 502458 -410.26097 -410.26097 0.00037819926 -0.00072980092 0.0015385246 0.00032587407 -410.26097 0 Loop time of 0.839489 on 1 procs for 669 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.258917585 -410.260965231 -410.260965231 Force two-norm initial, final = 0.616417 1.48977e-06 Force max component initial, final = 0.545014 1.31724e-06 Final line search alpha, max atom move = 1 1.31724e-06 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69637 | 0.69637 | 0.69637 | 0.0 | 82.95 Neigh | 0.043658 | 0.043658 | 0.043658 | 0.0 | 5.20 Comm | 0.025825 | 0.025825 | 0.025825 | 0.0 | 3.08 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.08 Other | | 0.07278 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22768 ave 22768 max 22768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22768 Ave neighs/atom = 196.276 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 : 502458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502458 -410.19871 -410.19871 212.42284 -287.88476 146.97389 778.1794 -410.19871 0 502500 -410.20138 -410.20138 -154.97397 -182.76426 -254.51924 -27.63842 -410.20138 0 502600 -410.20155 -410.20155 -29.545784 -35.074317 -48.22168 -5.3413546 -410.20155 0 502700 -410.20158 -410.20158 -11.410602 -13.569417 -17.977008 -2.6853804 -410.20158 0 502800 -410.20158 -410.20158 -3.4577459 -4.7721775 -6.864854 1.2637939 -410.20158 0 502900 -410.20159 -410.20159 -1.0006141 -1.2766592 -1.7640073 0.038824324 -410.20159 0 503000 -410.20159 -410.20159 -0.93990517 -1.2845534 -1.8300146 0.2948524 -410.20159 0 503100 -410.20159 -410.20159 -0.3692702 -0.46621681 -0.6372453 -0.0043484985 -410.20159 0 503200 -410.20159 -410.20159 -0.2837959 -0.10048246 -0.14991905 -0.6009862 -410.20159 0 503300 -410.20159 -410.20159 -0.08752663 -0.013402118 0.074754332 -0.32393211 -410.20159 0 503400 -410.20159 -410.20159 -0.01538596 -0.0067960037 -0.020450198 -0.018911677 -410.20159 0 503500 -410.20159 -410.20159 -0.0093211934 -0.01243881 -0.0068191125 -0.0087056575 -410.20159 0 503520 -410.20159 -410.20159 0.013578346 0.022260621 0.014482323 0.0039920933 -410.20159 0 Loop time of 1.51336 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 = -410.198714773 -410.201586212 -410.201586212 Force two-norm initial, final = 0.752592 2.31528e-05 Force max component initial, final = 0.666343 1.90704e-05 Final line search alpha, max atom move = 1 1.90704e-05 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0948 | 1.0948 | 1.0948 | 0.0 | 72.34 Neigh | 0.2488 | 0.2488 | 0.2488 | 0.0 | 16.44 Comm | 0.053684 | 0.053684 | 0.053684 | 0.0 | 3.55 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.01 Modify | 0.0011637 | 0.0011637 | 0.0011637 | 0.0 | 0.08 Other | | 0.1147 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22664 ave 22664 max 22664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22664 Ave neighs/atom = 195.379 Neighbor list builds = 455 Dangerous builds = 418 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503520 -410.16232 -410.16232 193.32409 65.270815 -49.949331 564.65078 -410.16232 0 503600 -410.16356 -410.16356 6.011045 9.1626269 8.3279424 0.54256556 -410.16356 0 503700 -410.16356 -410.16356 0.59840738 0.20527886 0.17033491 1.4196084 -410.16356 0 503800 -410.16356 -410.16356 0.24735879 0.2521424 0.42067844 0.069255515 -410.16356 0 503900 -410.16356 -410.16356 0.20154306 -0.12829657 0.48692607 0.24599967 -410.16356 0 504000 -410.16356 -410.16356 -0.0063885996 -0.002747854 -0.0068889508 -0.009528994 -410.16356 0 504100 -410.16356 -410.16356 -0.0017099764 -0.00029834233 0.00020558354 -0.0050371704 -410.16356 0 504196 -410.16356 -410.16356 -0.00010739801 -8.1359297e-06 0.00016409432 -0.00047815242 -410.16356 0 Loop time of 0.832015 on 1 procs for 676 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.162315137 -410.163564353 -410.163564353 Force two-norm initial, final = 0.50652 4.60772e-07 Force max component initial, final = 0.483589 4.09487e-07 Final line search alpha, max atom move = 1 4.09487e-07 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6927 | 0.6927 | 0.6927 | 0.0 | 83.26 Neigh | 0.042352 | 0.042352 | 0.042352 | 0.0 | 5.09 Comm | 0.02541 | 0.02541 | 0.02541 | 0.0 | 3.05 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.08 Other | | 0.07072 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22652 ave 22652 max 22652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22652 Ave neighs/atom = 195.276 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 : 504196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504196 -410.09348 -410.09348 243.24469 -301.14867 130.04999 900.83274 -410.09348 0 504200 -410.09482 -410.09482 752.57259 1587.6309 -100.76613 770.85295 -410.09482 0 504300 -410.09704 -410.09704 -22.846248 -5.9555336 -3.3076242 -59.275586 -410.09704 0 504400 -410.0971 -410.0971 -4.7230792 -1.2548247 2.6353027 -15.549716 -410.0971 0 504500 -410.09711 -410.09711 -1.8065949 -0.80180377 -0.27168921 -4.3462916 -410.09711 0 504600 -410.09711 -410.09711 1.8300499 2.2472211 3.1797983 0.063130216 -410.09711 0 504700 -410.09711 -410.09711 0.75419103 0.91771067 1.3219832 0.02287917 -410.09711 0 504800 -410.09711 -410.09711 0.78148784 1.011806 1.3926209 -0.059963315 -410.09711 0 504900 -410.09711 -410.09711 0.057330538 0.029944703 -0.039755006 0.18180192 -410.09711 0 505000 -410.09711 -410.09711 0.061289805 0.168536 -0.0278008 0.043134211 -410.09711 0 505051 -410.09711 -410.09711 0.05527125 0.063779962 0.076655928 0.025377859 -410.09711 0 Loop time of 1.30557 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 = -410.09348006 -410.097114754 -410.097114754 Force two-norm initial, final = 0.855746 9.50888e-05 Force max component initial, final = 0.771647 6.56692e-05 Final line search alpha, max atom move = 1 6.56692e-05 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91769 | 0.91769 | 0.91769 | 0.0 | 70.29 Neigh | 0.24295 | 0.24295 | 0.24295 | 0.0 | 18.61 Comm | 0.047356 | 0.047356 | 0.047356 | 0.0 | 3.63 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.02 Modify | 0.00098872 | 0.00098872 | 0.00098872 | 0.0 | 0.08 Other | | 0.09637 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22880 ave 22880 max 22880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22880 Ave neighs/atom = 197.241 Neighbor list builds = 405 Dangerous builds = 352 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505051 -410.02956 -410.02956 218.99176 -302.06079 83.199391 875.83669 -410.02956 0 505100 -410.03262 -410.03262 -82.655684 -98.057322 -135.86868 -14.041046 -410.03262 0 505200 -410.03279 -410.03279 -30.678486 -36.204885 -49.317181 -6.5133911 -410.03279 0 505300 -410.03283 -410.03283 -14.395386 -17.44778 -22.634492 -3.1038872 -410.03283 0 505400 -410.03284 -410.03284 -4.6561551 -6.730145 -9.214738 1.9764175 -410.03284 0 505500 -410.03284 -410.03284 0.41197293 0.13017794 -0.032596754 1.1383376 -410.03284 0 505600 -410.03284 -410.03284 0.86329881 0.28634733 -0.10446385 2.408013 -410.03284 0 505700 -410.03284 -410.03284 0.18096647 0.071883237 0.0032543889 0.46776177 -410.03284 0 505800 -410.03284 -410.03284 -0.19020877 -0.06021675 -0.23826361 -0.27214595 -410.03284 0 505900 -410.03284 -410.03284 0.064485227 0.11035164 0.034289045 0.048815 -410.03284 0 506000 -410.03284 -410.03284 -0.0086695794 -0.026478539 -0.040064178 0.040533979 -410.03284 0 506100 -410.03284 -410.03284 -0.0010608196 0.00018092853 -0.0018490105 -0.0015143767 -410.03284 0 506200 -410.03284 -410.03284 -4.3432936e-06 -4.707195e-06 4.7224806e-06 -1.3045166e-05 -410.03284 0 506300 -410.03284 -410.03284 -3.48255e-06 -1.5735177e-06 -3.6366051e-06 -5.237527e-06 -410.03284 0 506328 -410.03284 -410.03284 -4.247513e-07 4.2581405e-06 -2.1927443e-06 -3.3396501e-06 -410.03284 0 Loop time of 1.87821 on 1 procs for 1277 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.029563611 -410.0328433 -410.0328433 Force two-norm initial, final = 0.82924 5.14065e-09 Force max component initial, final = 0.7504 3.6499e-09 Final line search alpha, max atom move = 1 3.6499e-09 Iterations, force evaluations = 1277 2554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3694 | 1.3694 | 1.3694 | 0.0 | 72.91 Neigh | 0.29712 | 0.29712 | 0.29712 | 0.0 | 15.82 Comm | 0.06635 | 0.06635 | 0.06635 | 0.0 | 3.53 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.02 Modify | 0.0014145 | 0.0014145 | 0.0014145 | 0.0 | 0.08 Other | | 0.1436 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 Neighbor list builds = 545 Dangerous builds = 502 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506328 -409.97172 -409.97172 162.85732 -326.7281 43.247713 772.05233 -409.97172 0 506400 -409.9742 -409.9742 -43.281183 -50.5141 -71.207603 -8.1218463 -409.9742 0 506500 -409.97426 -409.97426 -19.908997 -24.400308 -30.219304 -5.1073798 -409.97426 0 506600 -409.97428 -409.97428 -11.424865 -13.532393 -17.243372 -3.49883 -409.97428 0 506700 -409.97429 -409.97429 -0.10236836 -1.2377642 -2.1437114 3.0743704 -409.97429 0 506800 -409.97429 -409.97429 1.6673873 2.3411186 3.0816476 -0.42060429 -409.97429 0 506900 -409.97429 -409.97429 0.93500883 1.244482 1.6207764 -0.060231939 -409.97429 0 507000 -409.97429 -409.97429 1.039717 1.3670098 1.7771278 -0.024986572 -409.97429 0 507100 -409.97429 -409.97429 -0.0045262905 -0.069812396 0.091320235 -0.035086711 -409.97429 0 507200 -409.97429 -409.97429 0.04323168 0.053082279 0.01103208 0.065580681 -409.97429 0 507300 -409.97429 -409.97429 0.017613819 0.00060974237 0.04126216 0.010969555 -409.97429 0 507400 -409.97429 -409.97429 -0.031823647 -0.044040027 -0.061668772 0.010237858 -409.97429 0 507500 -409.97429 -409.97429 -0.010908894 -0.01008795 -0.0017817158 -0.020857018 -409.97429 0 507572 -409.97429 -409.97429 -0.008129665 -0.00054372407 -0.0042307202 -0.019614551 -409.97429 0 Loop time of 1.78236 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 = -409.971721792 -409.974286756 -409.974286756 Force two-norm initial, final = 0.74757 1.90217e-05 Force max component initial, final = 0.661609 1.68058e-05 Final line search alpha, max atom move = 1 1.68058e-05 Iterations, force evaluations = 1244 2488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3125 | 1.3125 | 1.3125 | 0.0 | 73.64 Neigh | 0.26777 | 0.26777 | 0.26777 | 0.0 | 15.02 Comm | 0.062838 | 0.062838 | 0.062838 | 0.0 | 3.53 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.01 Modify | 0.0013559 | 0.0013559 | 0.0013559 | 0.0 | 0.08 Other | | 0.1376 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22868 ave 22868 max 22868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22868 Ave neighs/atom = 197.138 Neighbor list builds = 470 Dangerous builds = 419 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507572 -409.92197 -409.92197 120.80247 -293.16297 17.240869 638.32952 -409.92197 0 507600 -409.92363 -409.92363 -15.708362 -19.656015 -25.817774 -1.6512974 -409.92363 0 507700 -409.92374 -409.92374 -15.097364 -17.549325 -23.079124 -4.6636418 -409.92374 0 507800 -409.92375 -409.92375 -2.6078756 -3.7603781 -4.6406787 0.57742992 -409.92375 0 507900 -409.92375 -409.92375 -1.5353976 -2.1606148 -2.6863184 0.2407406 -409.92375 0 508000 -409.92375 -409.92375 1.0996153 1.8955365 -0.85717477 2.2604842 -409.92375 0 508100 -409.92375 -409.92375 0.54481191 0.88908233 0.75428139 -0.0089279756 -409.92375 0 508200 -409.92375 -409.92375 0.07249361 -0.066787179 -0.035013321 0.31928133 -409.92375 0 508222 -409.92375 -409.92375 -0.036375158 0.052590613 -0.11777274 -0.043943346 -409.92375 0 Loop time of 1.00025 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 = -409.921968797 -409.923752302 -409.923752302 Force two-norm initial, final = 0.626158 0.000119455 Force max component initial, final = 0.5471 0.000100948 Final line search alpha, max atom move = 1 0.000100948 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72132 | 0.72132 | 0.72132 | 0.0 | 72.11 Neigh | 0.16538 | 0.16538 | 0.16538 | 0.0 | 16.53 Comm | 0.035539 | 0.035539 | 0.035539 | 0.0 | 3.55 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.07 Other | | 0.07712 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22868 ave 22868 max 22868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22868 Ave neighs/atom = 197.138 Neighbor list builds = 294 Dangerous builds = 249 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 508222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508222 -409.8816 -409.8816 83.315192 -238.59709 -1.7251743 490.26784 -409.8816 0 508300 -409.88267 -409.88267 -22.724156 -31.073434 -37.588889 0.48985486 -409.88267 0 508400 -409.8827 -409.8827 -1.0176545 -3.3743636 2.7270945 -2.4056946 -409.8827 0 508500 -409.8827 -409.8827 1.2825139 1.8522181 2.2365027 -0.24117904 -409.8827 0 508600 -409.8827 -409.8827 0.082845296 0.038640711 0.090395537 0.11949964 -409.8827 0 508700 -409.8827 -409.8827 0.00077853728 0.070391167 -0.03969856 -0.028356995 -409.8827 0 508800 -409.8827 -409.8827 -0.0007550578 -0.001597544 -0.01168772 0.01102009 -409.8827 0 508900 -409.8827 -409.8827 -8.3103292e-05 5.6537836e-05 -3.9181549e-05 -0.00026666616 -409.8827 0 509000 -409.8827 -409.8827 3.8933697e-08 4.382094e-08 5.7198415e-08 1.5781736e-08 -409.8827 0 509055 -409.8827 -409.8827 7.7118287e-09 1.3230851e-08 2.2481132e-10 9.6798236e-09 -409.8827 0 Loop time of 1.05139 on 1 procs for 833 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.881596038 -409.882699453 -409.882699453 Force two-norm initial, final = 0.486656 1.77541e-11 Force max component initial, final = 0.420248 1.13439e-11 Final line search alpha, max atom move = 1 1.13439e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86632 | 0.86632 | 0.86632 | 0.0 | 82.40 Neigh | 0.063047 | 0.063047 | 0.063047 | 0.0 | 6.00 Comm | 0.032114 | 0.032114 | 0.032114 | 0.0 | 3.05 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 0.08 Other | | 0.08884 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22860 ave 22860 max 22860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22860 Ave neighs/atom = 197.069 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 : 509055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509055 -409.85204 -409.85204 45.693755 -175.65895 -19.439178 332.17939 -409.85204 0 509100 -409.85257 -409.85257 -20.547482 -19.096123 -13.259924 -29.286399 -409.85257 0 509200 -409.85259 -409.85259 -7.410918 -10.357251 -11.233712 -0.64179135 -409.85259 0 509300 -409.85259 -409.85259 0.091250033 1.7819089 0.29714218 -1.8053009 -409.85259 0 509400 -409.85259 -409.85259 -0.39284424 -0.079575325 -0.55124835 -0.54770906 -409.85259 0 509412 -409.85259 -409.85259 -0.042107552 0.015291598 -0.04464976 -0.096964494 -409.85259 0 Loop time of 0.51612 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 = -409.852043546 -409.852588587 -409.852588587 Force two-norm initial, final = 0.336606 0.00014387 Force max component initial, final = 0.284763 8.31162e-05 Final line search alpha, max atom move = 1 8.31162e-05 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38668 | 0.38668 | 0.38668 | 0.0 | 74.92 Neigh | 0.071183 | 0.071183 | 0.071183 | 0.0 | 13.79 Comm | 0.01755 | 0.01755 | 0.01755 | 0.0 | 3.40 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.08 Other | | 0.04022 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22856 ave 22856 max 22856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22856 Ave neighs/atom = 197.034 Neighbor list builds = 122 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509412 -409.83423 -409.83423 21.234814 -94.25145 -29.439497 187.39539 -409.83423 0 509500 -409.83442 -409.83442 0.98589814 1.5286714 1.1830787 0.24594436 -409.83442 0 509600 -409.83442 -409.83442 0.41509164 0.27978766 -0.052410877 1.0178981 -409.83442 0 509700 -409.83442 -409.83442 -0.26947854 -0.13302955 -0.35320088 -0.32220518 -409.83442 0 509800 -409.83442 -409.83442 0.022327657 0.040805209 0.050380725 -0.024202964 -409.83442 0 509900 -409.83442 -409.83442 0.0098809379 0.016109074 0.0076210849 0.0059126546 -409.83442 0 509988 -409.83442 -409.83442 0.0080342102 0.021642229 -0.001535505 0.003995907 -409.83442 0 Loop time of 0.712023 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 = -409.834229578 -409.834417383 -409.834417383 Force two-norm initial, final = 0.190263 2.09204e-05 Force max component initial, final = 0.160655 1.85554e-05 Final line search alpha, max atom move = 1 1.85554e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60964 | 0.60964 | 0.60964 | 0.0 | 85.62 Neigh | 0.018358 | 0.018358 | 0.018358 | 0.0 | 2.58 Comm | 0.020803 | 0.020803 | 0.020803 | 0.0 | 2.92 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.01 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.09 Other | | 0.06251 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22848 ave 22848 max 22848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22848 Ave neighs/atom = 196.966 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 : 509988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509988 -409.82857 -409.82857 0.62999063 -5.409645 -38.826152 46.125769 -409.82857 0 510000 -409.82859 -409.82859 1.0158519 -2.0854684 4.8281802 0.30484383 -409.82859 0 510100 -409.82859 -409.82859 -1.1459908 -1.5919131 -0.15914399 -1.6869152 -409.82859 0 510200 -409.82859 -409.82859 0.06797896 0.027126488 0.091656258 0.085154134 -409.82859 0 510300 -409.82859 -409.82859 0.0080183248 0.021468612 -0.020197917 0.022784279 -409.82859 0 510400 -409.82859 -409.82859 0.0046911972 0.0054188966 0.0065965812 0.0020581139 -409.82859 0 510500 -409.82859 -409.82859 0.0098535458 0.010462364 0.016932011 0.0021662623 -409.82859 0 510600 -409.82859 -409.82859 0.00030517463 0.00031262226 0.00040914146 0.00019376016 -409.82859 0 510700 -409.82859 -409.82859 3.5407764e-07 1.1908914e-05 8.6771059e-06 -1.9523787e-05 -409.82859 0 510780 -409.82859 -409.82859 -7.3321907e-07 -8.5954413e-07 -5.4652211e-07 -7.9359097e-07 -409.82859 0 Loop time of 0.970122 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 = -409.828571889 -409.828593655 -409.828593655 Force two-norm initial, final = 0.0553734 1.1307e-09 Force max component initial, final = 0.0395451 7.36912e-10 Final line search alpha, max atom move = 1 7.36912e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84951 | 0.84951 | 0.84951 | 0.0 | 87.57 Neigh | 0.0026469 | 0.0026469 | 0.0026469 | 0.0 | 0.27 Comm | 0.027435 | 0.027435 | 0.027435 | 0.0 | 2.83 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 0.09 Other | | 0.08948 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22828 ave 22828 max 22828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22828 Ave neighs/atom = 196.793 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510780 -409.83523 -409.83523 -16.70687 83.86408 -44.000796 -89.983895 -409.83523 0 510800 -409.83527 -409.83527 -4.5629637 15.356719 -7.4562663 -21.589344 -409.83527 0 510900 -409.83527 -409.83527 0.35346465 0.25721329 0.35337353 0.44980712 -409.83527 0 510987 -409.83527 -409.83527 0.0699178 0.07484096 0.054759432 0.080153008 -409.83527 0 Loop time of 0.280771 on 1 procs for 207 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.835226027 -409.83527057 -409.83527057 Force two-norm initial, final = 0.114986 0.000130424 Force max component initial, final = 0.0771464 6.87192e-05 Final line search alpha, max atom move = 1 6.87192e-05 Iterations, force evaluations = 207 414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23754 | 0.23754 | 0.23754 | 0.0 | 84.60 Neigh | 0.0095499 | 0.0095499 | 0.0095499 | 0.0 | 3.40 Comm | 0.0083048 | 0.0083048 | 0.0083048 | 0.0 | 2.96 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.09 Other | | 0.02507 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22808 ave 22808 max 22808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22808 Ave neighs/atom = 196.621 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 : 510987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510987 -409.85411 -409.85411 -23.73512 173.48821 -36.328887 -208.36468 -409.85411 0 511000 -409.85433 -409.85433 19.505484 22.883442 25.75674 9.8762715 -409.85433 0 511100 -409.85435 -409.85435 -0.26243784 0.89128221 -0.98640611 -0.69218962 -409.85435 0 511200 -409.85435 -409.85435 -0.095587932 -0.10425961 -0.038869455 -0.14363473 -409.85435 0 511300 -409.85435 -409.85435 0.021045432 0.031390877 0.018627098 0.013118322 -409.85435 0 511400 -409.85435 -409.85435 0.00037672888 0.00017245225 0.00054016119 0.0004175732 -409.85435 0 511500 -409.85435 -409.85435 -1.9690194e-07 -7.0988895e-08 -2.4589383e-07 -2.738231e-07 -409.85435 0 511600 -409.85435 -409.85435 -1.8770054e-09 -2.6690323e-09 6.0217921e-10 -3.5641631e-09 -409.85435 0 511630 -409.85435 -409.85435 -6.0487148e-11 4.0787493e-09 2.2974078e-10 -4.4899515e-09 -409.85435 0 Loop time of 0.756298 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 = -409.854110791 -409.854353434 -409.854353434 Force two-norm initial, final = 0.242688 5.34317e-12 Force max component initial, final = 0.178635 3.84954e-12 Final line search alpha, max atom move = 1 3.84954e-12 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65619 | 0.65619 | 0.65619 | 0.0 | 86.76 Neigh | 0.011569 | 0.011569 | 0.011569 | 0.0 | 1.53 Comm | 0.021615 | 0.021615 | 0.021615 | 0.0 | 2.86 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.09 Other | | 0.06611 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511630 -409.88488 -409.88488 -30.464627 262.25321 -32.416162 -321.23093 -409.88488 0 511700 -409.88546 -409.88546 -2.0393894 -4.1264043 -3.9345308 1.9427671 -409.88546 0 511800 -409.88548 -409.88548 0.058468766 -0.14819863 0.56901646 -0.24541154 -409.88548 0 511900 -409.88548 -409.88548 0.21335777 0.25802774 -0.26761605 0.64966162 -409.88548 0 512000 -409.88548 -409.88548 -0.19011132 -0.23609205 0.083456532 -0.41769845 -409.88548 0 512100 -409.88548 -409.88548 0.0053404672 -0.003490895 0.0054916258 0.014020671 -409.88548 0 512147 -409.88548 -409.88548 -3.8477906e-07 1.9831416e-05 7.277157e-05 -9.3757323e-05 -409.88548 0 Loop time of 0.674756 on 1 procs for 517 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.884880926 -409.885475338 -409.885475338 Force two-norm initial, final = 0.369729 1.85011e-07 Force max component initial, final = 0.275387 8.03847e-08 Final line search alpha, max atom move = 1 8.03847e-08 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56362 | 0.56362 | 0.56362 | 0.0 | 83.53 Neigh | 0.031596 | 0.031596 | 0.031596 | 0.0 | 4.68 Comm | 0.020429 | 0.020429 | 0.020429 | 0.0 | 3.03 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.08 Other | | 0.05843 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22840 ave 22840 max 22840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22840 Ave neighs/atom = 196.897 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 : 512147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512147 -409.92691 -409.92691 -29.039931 352.79132 -25.259806 -414.65131 -409.92691 0 512200 -409.92793 -409.92793 -12.323895 -25.330443 -18.315683 6.6744411 -409.92793 0 512300 -409.92795 -409.92795 -2.9847405 -3.4210983 -4.5992467 -0.93387639 -409.92795 0 512400 -409.92796 -409.92796 -0.51241162 -0.87834237 -0.87559894 0.21670645 -409.92796 0 512500 -409.92796 -409.92796 -0.48020233 -0.2206531 -0.327584 -0.89236988 -409.92796 0 512600 -409.92796 -409.92796 -0.12937296 -0.27451319 0.083758269 -0.19736397 -409.92796 0 512700 -409.92796 -409.92796 0.0020718297 -0.001120065 0.0063476908 0.00098786336 -409.92796 0 512800 -409.92796 -409.92796 -0.0018058487 -0.00051201884 -0.001744924 -0.0031606034 -409.92796 0 512900 -409.92796 -409.92796 -0.00028882751 5.748084e-06 -0.001209423 0.00033719233 -409.92796 0 513000 -409.92796 -409.92796 1.3908895e-08 -3.5954767e-08 5.3818691e-08 2.386276e-08 -409.92796 0 513089 -409.92796 -409.92796 8.0125945e-09 1.0230199e-08 1.1443169e-08 2.364416e-09 -409.92796 0 Loop time of 1.20928 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 = -409.926905219 -409.927955168 -409.927955168 Force two-norm initial, final = 0.484795 1.72353e-11 Force max component initial, final = 0.355456 9.80977e-12 Final line search alpha, max atom move = 1 9.80977e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.03 | 1.03 | 1.03 | 0.0 | 85.17 Neigh | 0.035189 | 0.035189 | 0.035189 | 0.0 | 2.91 Comm | 0.035594 | 0.035594 | 0.035594 | 0.0 | 2.94 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.02 Modify | 0.0010257 | 0.0010257 | 0.0010257 | 0.0 | 0.08 Other | | 0.1073 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22936 ave 22936 max 22936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22936 Ave neighs/atom = 197.724 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 : 513089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513089 -409.97882 -409.97882 -58.976803 391.00632 -26.002461 -541.93427 -409.97882 0 513100 -409.98027 -409.98027 26.966064 98.310732 -112.4922 95.079664 -409.98027 0 513200 -409.98048 -409.98048 1.9842455 -3.1547781 1.949552 7.1579627 -409.98048 0 513300 -409.98048 -409.98048 -0.14082685 1.8221426 -0.38871266 -1.8559105 -409.98048 0 513400 -409.98048 -409.98048 -0.0081664913 -0.37384908 0.1923554 0.15699421 -409.98048 0 513500 -409.98048 -409.98048 -0.074194239 -0.20244014 0.013262113 -0.033404687 -409.98048 0 513600 -409.98048 -409.98048 0.017853367 0.034097505 0.014216998 0.0052455993 -409.98048 0 513700 -409.98048 -409.98048 -0.00023932742 -2.201547e-05 -0.00045667706 -0.00023928973 -409.98048 0 513800 -409.98048 -409.98048 4.8928769e-05 4.2110745e-05 5.4848335e-05 4.9827226e-05 -409.98048 0 513900 -409.98048 -409.98048 -4.846483e-09 -6.5734286e-09 -4.9246026e-08 4.1280006e-08 -409.98048 0 513991 -409.98048 -409.98048 1.8534909e-08 1.7931171e-08 4.2816351e-08 -5.1427956e-09 -409.98048 0 Loop time of 1.15315 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 = -409.978815225 -409.980482673 -409.980482673 Force two-norm initial, final = 0.595183 4.16766e-11 Force max component initial, final = 0.464538 3.67017e-11 Final line search alpha, max atom move = 1 3.67017e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.003 | 1.003 | 1.003 | 0.0 | 86.98 Neigh | 0.011852 | 0.011852 | 0.011852 | 0.0 | 1.03 Comm | 0.032931 | 0.032931 | 0.032931 | 0.0 | 2.86 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.0010448 | 0.0010448 | 0.0010448 | 0.0 | 0.09 Other | | 0.1042 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22972 ave 22972 max 22972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22972 Ave neighs/atom = 198.034 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 : 513991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513991 -410.03836 -410.03836 -95.80039 395.13528 -34.589667 -647.94679 -410.03836 0 514000 -410.04012 -410.04012 42.589095 197.54926 -55.137291 -14.644689 -410.04012 0 514100 -410.04064 -410.04064 18.120927 35.21564 -9.1797157 28.326855 -410.04064 0 514200 -410.04065 -410.04065 -0.44644418 1.023469 -1.2805541 -1.0822475 -410.04065 0 514300 -410.04065 -410.04065 0.058215489 0.075233128 0.046085598 0.05332774 -410.04065 0 514320 -410.04065 -410.04065 0.0040914996 0.0070712588 0.010068055 -0.0048648146 -410.04065 0 Loop time of 0.4229 on 1 procs for 329 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 = -410.038358299 -410.040647873 -410.040647873 Force two-norm initial, final = 0.677085 2.98512e-05 Force max component initial, final = 0.55536 8.62927e-06 Final line search alpha, max atom move = 1 8.62927e-06 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34002 | 0.34002 | 0.34002 | 0.0 | 80.40 Neigh | 0.034564 | 0.034564 | 0.034564 | 0.0 | 8.17 Comm | 0.01336 | 0.01336 | 0.01336 | 0.0 | 3.16 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.08 Other | | 0.03455 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22996 ave 22996 max 22996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22996 Ave neighs/atom = 198.241 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 : 514320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514320 -410.10189 -410.10189 -154.79014 328.89477 -56.509148 -736.75605 -410.10189 0 514400 -410.10477 -410.10477 -11.463157 -1.0383743 -40.057017 6.7059205 -410.10477 0 514500 -410.10479 -410.10479 6.986206 13.026096 0.35942712 7.5730948 -410.10479 0 514600 -410.10479 -410.10479 0.17797832 -0.30880314 0.30633995 0.53639816 -410.10479 0 514700 -410.10479 -410.10479 0.034229628 0.17689116 0.037024494 -0.11122677 -410.10479 0 514800 -410.10479 -410.10479 0.027150821 0.044024561 0.036642253 0.00078564952 -410.10479 0 514801 -410.10479 -410.10479 -0.0025351434 0.00058215268 -0.0057732334 -0.0024143495 -410.10479 0 Loop time of 0.624312 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 = -410.101887075 -410.104790424 -410.104790424 Force two-norm initial, final = 0.723025 1.29489e-05 Force max component initial, final = 0.631405 4.94734e-06 Final line search alpha, max atom move = 1 4.94734e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52288 | 0.52288 | 0.52288 | 0.0 | 83.75 Neigh | 0.02836 | 0.02836 | 0.02836 | 0.0 | 4.54 Comm | 0.018791 | 0.018791 | 0.018791 | 0.0 | 3.01 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.09 Other | | 0.05365 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22765 ave 22765 max 22765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22765 Ave neighs/atom = 196.25 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 : 514801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514801 -410.16714 -410.16714 -195.23833 281.92851 -84.463862 -783.17963 -410.16714 0 514900 -410.17038 -410.17038 -5.0631665 -6.9656152 -7.2960339 -0.9278504 -410.17038 0 515000 -410.17039 -410.17039 0.47294283 -4.0731295 2.417766 3.0741919 -410.17039 0 515100 -410.17039 -410.17039 -0.095194819 -0.12432891 -0.1008037 -0.060451851 -410.17039 0 515200 -410.17039 -410.17039 0.090523786 0.07417412 0.058308904 0.13908833 -410.17039 0 515300 -410.17039 -410.17039 -0.0063333125 -0.0050189624 -0.0078932612 -0.0060877139 -410.17039 0 515400 -410.17039 -410.17039 -0.0001106505 4.932784e-05 -0.0009215622 0.00054028286 -410.17039 0 515500 -410.17039 -410.17039 0.00010277877 -1.5503443e-05 0.00015966291 0.00016417685 -410.17039 0 515600 -410.17039 -410.17039 1.9630202e-07 2.5491548e-07 1.3678306e-07 1.9720754e-07 -410.17039 0 515643 -410.17039 -410.17039 1.5298201e-08 3.7140137e-08 2.7225609e-08 -1.8471143e-08 -410.17039 0 Loop time of 1.10855 on 1 procs for 842 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.167137451 -410.170387516 -410.170387516 Force two-norm initial, final = 0.748276 4.28543e-11 Force max component initial, final = 0.671075 3.18088e-11 Final line search alpha, max atom move = 1 3.18088e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92469 | 0.92469 | 0.92469 | 0.0 | 83.41 Neigh | 0.053429 | 0.053429 | 0.053429 | 0.0 | 4.82 Comm | 0.033271 | 0.033271 | 0.033271 | 0.0 | 3.00 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.09 Other | | 0.09601 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22757 ave 22757 max 22757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22757 Ave neighs/atom = 196.181 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 : 515643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515643 -410.23116 -410.23116 -198.3406 230.12266 -71.21106 -753.9334 -410.23116 0 515700 -410.23409 -410.23409 -22.051117 -64.796276 0.49130639 -1.8483827 -410.23409 0 515800 -410.23419 -410.23419 -2.1023672 -2.8711306 -1.9880273 -1.4479437 -410.23419 0 515900 -410.23419 -410.23419 -0.79228838 -0.65831617 -0.85304387 -0.8655051 -410.23419 0 516000 -410.23419 -410.23419 -0.42791422 -0.25710576 -0.58337343 -0.44326348 -410.23419 0 516100 -410.23419 -410.23419 0.0061606638 0.04012026 -0.020167158 -0.0014711109 -410.23419 0 516200 -410.23419 -410.23419 -0.0025932395 -0.0023314483 -0.0045378637 -0.00091040642 -410.23419 0 516218 -410.23419 -410.23419 -1.5508434e-05 0.00037441994 -0.00099168482 0.00057073958 -410.23419 0 Loop time of 0.744703 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 = -410.231158302 -410.234188536 -410.234188536 Force two-norm initial, final = 0.708983 1.74289e-06 Force max component initial, final = 0.64588 8.49453e-07 Final line search alpha, max atom move = 1 8.49453e-07 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6166 | 0.6166 | 0.6166 | 0.0 | 82.80 Neigh | 0.041843 | 0.041843 | 0.041843 | 0.0 | 5.62 Comm | 0.022518 | 0.022518 | 0.022518 | 0.0 | 3.02 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.08 Other | | 0.06299 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22780 ave 22780 max 22780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22780 Ave neighs/atom = 196.379 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 : 516218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516218 -410.28845 -410.28845 -202.58522 115.62072 -42.69191 -680.68447 -410.28845 0 516300 -410.29085 -410.29085 0.24282146 -9.8088197 -0.44448054 10.981765 -410.29085 0 516400 -410.29087 -410.29087 -0.41740761 -2.1666718 -0.82496451 1.7394135 -410.29087 0 516500 -410.29087 -410.29087 -1.2339186 -1.5293863 -0.94926488 -1.2231046 -410.29087 0 516600 -410.29087 -410.29087 0.19076925 -0.11738024 0.22600085 0.46368714 -410.29087 0 516700 -410.29087 -410.29087 -0.13859961 -0.29209023 -0.10045095 -0.023257635 -410.29087 0 516800 -410.29087 -410.29087 -0.017620183 -0.022714918 0.01068605 -0.040831683 -410.29087 0 516801 -410.29087 -410.29087 -0.016362777 -0.025584914 -0.033545672 0.010042256 -410.29087 0 Loop time of 0.752075 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 = -410.288451256 -410.29087363 -410.29087363 Force two-norm initial, final = 0.620458 3.88163e-05 Force max component initial, final = 0.583008 2.87273e-05 Final line search alpha, max atom move = 1 2.87273e-05 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63333 | 0.63333 | 0.63333 | 0.0 | 84.21 Neigh | 0.030876 | 0.030876 | 0.030876 | 0.0 | 4.11 Comm | 0.02225 | 0.02225 | 0.02225 | 0.0 | 2.96 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.08 Other | | 0.06486 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22792 ave 22792 max 22792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22792 Ave neighs/atom = 196.483 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516801 -410.33257 -410.33257 -183.23044 38.346385 -13.838971 -574.19872 -410.33257 0 516900 -410.33406 -410.33406 4.8687279 2.7990469 10.783591 1.0235463 -410.33406 0 517000 -410.33407 -410.33407 1.9015784 1.9834267 0.94906723 2.7722414 -410.33407 0 517100 -410.33407 -410.33407 0.33009579 0.092211338 -0.079891192 0.97796721 -410.33407 0 517200 -410.33407 -410.33407 -0.19870728 0.05444763 -0.53144321 -0.11912625 -410.33407 0 517300 -410.33407 -410.33407 -0.017572448 -0.03334272 -0.01073449 -0.0086401343 -410.33407 0 517400 -410.33407 -410.33407 -0.001648793 -0.0022136844 -0.0044642148 0.0017315203 -410.33407 0 517461 -410.33407 -410.33407 0.00041851792 0.00028895673 -0.00035288064 0.0013194777 -410.33407 0 Loop time of 0.862528 on 1 procs for 660 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.332572807 -410.334072971 -410.334072971 Force two-norm initial, final = 0.513009 1.3462e-06 Force max component initial, final = 0.491704 1.13002e-06 Final line search alpha, max atom move = 1 1.13002e-06 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7258 | 0.7258 | 0.7258 | 0.0 | 84.15 Neigh | 0.034825 | 0.034825 | 0.034825 | 0.0 | 4.04 Comm | 0.025526 | 0.025526 | 0.025526 | 0.0 | 2.96 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.03 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.08 Other | | 0.07549 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 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 : 517461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517461 -410.35789 -410.35789 -156.50196 -81.312906 -7.1586898 -381.03428 -410.35789 0 517500 -410.35843 -410.35843 -4.1827188 5.4797487 -44.099216 26.071311 -410.35843 0 517600 -410.35846 -410.35846 -1.0284153 -0.99768094 -0.26962718 -1.8179377 -410.35846 0 517700 -410.35846 -410.35846 0.37208033 0.045567714 0.93270832 0.13796496 -410.35846 0 517800 -410.35846 -410.35846 0.093325084 0.041482233 0.27309191 -0.034598897 -410.35846 0 517900 -410.35846 -410.35846 -0.01859075 -0.019228709 -0.018170371 -0.018373171 -410.35846 0 517960 -410.35846 -410.35846 -0.0085455661 -0.0029783775 -0.0096889406 -0.01296938 -410.35846 0 Loop time of 0.633476 on 1 procs for 499 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.357889282 -410.358464703 -410.358464703 Force two-norm initial, final = 0.344321 1.60498e-05 Force max component initial, final = 0.326239 1.11047e-05 Final line search alpha, max atom move = 1 1.11047e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53889 | 0.53889 | 0.53889 | 0.0 | 85.07 Neigh | 0.020334 | 0.020334 | 0.020334 | 0.0 | 3.21 Comm | 0.018492 | 0.018492 | 0.018492 | 0.0 | 2.92 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.09 Other | | 0.05507 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 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 : 517960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517960 -410.36142 -410.36142 -72.312642 -162.39746 36.960865 -91.50133 -410.36142 0 518000 -410.36147 -410.36147 6.0158887 0.61438862 4.3075671 13.12571 -410.36147 0 518100 -410.36148 -410.36148 -1.6568967 -2.7666738 -1.8022351 -0.40178114 -410.36148 0 518200 -410.36148 -410.36148 -0.9363956 -0.10068659 -1.904793 -0.80370718 -410.36148 0 518300 -410.36148 -410.36148 -0.41610198 -0.4754992 -0.52560685 -0.24719988 -410.36148 0 518400 -410.36148 -410.36148 0.028131366 -0.016512128 0.0036285873 0.097277638 -410.36148 0 518500 -410.36148 -410.36148 0.061443731 0.091626469 0.051617194 0.041087531 -410.36148 0 518600 -410.36148 -410.36148 0.061573748 0.021139959 0.065351162 0.098230123 -410.36148 0 518700 -410.36148 -410.36148 -0.0023497913 -0.0088611509 -0.001325968 0.0031377451 -410.36148 0 518742 -410.36148 -410.36148 0.0049098043 0.0063315303 0.0067186762 0.0016792064 -410.36148 0 Loop time of 1.01358 on 1 procs for 782 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.361419626 -410.361476634 -410.361476634 Force two-norm initial, final = 0.164455 1.18381e-05 Force max component initial, final = 0.139027 5.75113e-06 Final line search alpha, max atom move = 1 5.75113e-06 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85631 | 0.85631 | 0.85631 | 0.0 | 84.48 Neigh | 0.038734 | 0.038734 | 0.038734 | 0.0 | 3.82 Comm | 0.029853 | 0.029853 | 0.029853 | 0.0 | 2.95 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.09 Other | | 0.08763 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518742 -410.34161 -410.34161 15.902578 -238.30821 82.980509 203.03543 -410.34161 0 518800 -410.34193 -410.34193 -0.72221901 -0.39296506 -0.55517849 -1.2185135 -410.34193 0 518900 -410.34193 -410.34193 -1.1907611 -0.17575665 -2.2711918 -1.125335 -410.34193 0 519000 -410.34193 -410.34193 -0.56672935 -0.58725017 -0.71187046 -0.40106744 -410.34193 0 519100 -410.34193 -410.34193 -0.12916788 -0.35667105 -0.29499182 0.26415924 -410.34193 0 519200 -410.34193 -410.34193 0.25216198 0.15294469 0.41715453 0.1863867 -410.34193 0 519300 -410.34193 -410.34193 -0.011680735 -0.026675512 -0.0027909628 -0.0055757298 -410.34193 0 519400 -410.34193 -410.34193 -0.021932739 -0.0014034158 -0.035329966 -0.029064834 -410.34193 0 519500 -410.34193 -410.34193 -0.00037939772 0.0042974458 -0.0034105898 -0.0020250492 -410.34193 0 519600 -410.34193 -410.34193 -4.2566361e-07 2.0755099e-06 -4.6779559e-06 1.3254551e-06 -410.34193 0 519700 -410.34193 -410.34193 2.8009367e-09 3.9009906e-09 8.3427824e-09 -3.8409628e-09 -410.34193 0 519800 -410.34193 -410.34193 1.8132932e-08 4.749074e-08 9.3968484e-09 -2.4887929e-09 -410.34193 0 519803 -410.34193 -410.34193 -8.9044551e-09 -1.2777617e-08 -7.3713124e-09 -6.5644363e-09 -410.34193 0 Loop time of 1.31111 on 1 procs for 1061 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.341606393 -410.341934815 -410.341934815 Force two-norm initial, final = 0.286559 1.49509e-11 Force max component initial, final = 0.204003 1.09405e-11 Final line search alpha, max atom move = 1 1.09405e-11 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1362 | 1.1362 | 1.1362 | 0.0 | 86.66 Neigh | 0.020023 | 0.020023 | 0.020023 | 0.0 | 1.53 Comm | 0.037174 | 0.037174 | 0.037174 | 0.0 | 2.84 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.02 Modify | 0.0011261 | 0.0011261 | 0.0011261 | 0.0 | 0.09 Other | | 0.1164 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22808 ave 22808 max 22808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22808 Ave neighs/atom = 196.621 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 : 519803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519803 -410.30172 -410.30172 124.1959 -234.13445 133.36702 473.35513 -410.30172 0 519900 -410.30293 -410.30293 1.8476818 -8.0082714 37.573383 -24.022066 -410.30293 0 520000 -410.30294 -410.30294 -0.039035187 1.7534054 -0.43836523 -1.4321457 -410.30294 0 520100 -410.30294 -410.30294 -0.019392903 0.14946588 0.087319887 -0.29496448 -410.30294 0 520200 -410.30294 -410.30294 -0.35137774 -0.17415976 0.094856746 -0.97483021 -410.30294 0 520300 -410.30294 -410.30294 0.039744232 0.041072549 0.057997182 0.020162963 -410.30294 0 520400 -410.30294 -410.30294 -0.00064156076 -0.0040865381 0.0040106416 -0.0018487858 -410.30294 0 520500 -410.30294 -410.30294 4.5565723e-05 1.3532709e-05 8.348226e-05 3.96822e-05 -410.30294 0 520600 -410.30294 -410.30294 -4.2707318e-07 -2.9055049e-07 -1.4932417e-07 -8.4134489e-07 -410.30294 0 520674 -410.30294 -410.30294 2.6726481e-09 2.5168716e-09 4.2101588e-09 1.2909138e-09 -410.30294 0 Loop time of 1.1203 on 1 procs for 871 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.301723152 -410.302940131 -410.302940131 Force two-norm initial, final = 0.486828 6.06966e-12 Force max component initial, final = 0.405222 3.60406e-12 Final line search alpha, max atom move = 1 3.60406e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93957 | 0.93957 | 0.93957 | 0.0 | 83.87 Neigh | 0.049387 | 0.049387 | 0.049387 | 0.0 | 4.41 Comm | 0.033304 | 0.033304 | 0.033304 | 0.0 | 2.97 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.08 Other | | 0.09693 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 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 : 520674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520674 -410.24835 -410.24835 203.64428 -241.06603 175.30042 676.69846 -410.24835 0 520700 -410.2504 -410.2504 -155.2629 -159.13869 -149.78481 -156.86521 -410.2504 0 520800 -410.25057 -410.25057 -12.456396 -4.6556542 3.7257767 -36.43931 -410.25057 0 520900 -410.25059 -410.25059 -4.222926 -1.1288384 1.5423747 -13.082314 -410.25059 0 521000 -410.2506 -410.2506 -2.4571891 -1.3209542 -0.5024923 -5.5481209 -410.2506 0 521100 -410.2506 -410.2506 -0.63979976 -0.79408744 -1.0787205 -0.046591339 -410.2506 0 521200 -410.2506 -410.2506 -0.6344618 -0.85285778 -1.2073475 0.1568199 -410.2506 0 521300 -410.2506 -410.2506 -0.74740947 -0.97569787 -1.3550384 0.088507852 -410.2506 0 521400 -410.2506 -410.2506 -0.49777595 -0.0072545601 0.24432095 -1.7303942 -410.2506 0 521500 -410.2506 -410.2506 0.36449014 0.21708814 0.96693268 -0.090550413 -410.2506 0 521600 -410.2506 -410.2506 -0.0031770414 -0.00063276913 0.0023634751 -0.01126183 -410.2506 0 521626 -410.2506 -410.2506 0.020194115 0.010800342 0.040776714 0.0090052884 -410.2506 0 Loop time of 1.42786 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 = -410.248354612 -410.250603918 -410.250603918 Force two-norm initial, final = 0.660912 3.88797e-05 Force max component initial, final = 0.579356 3.49116e-05 Final line search alpha, max atom move = 1 3.49116e-05 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0312 | 1.0312 | 1.0312 | 0.0 | 72.22 Neigh | 0.23752 | 0.23752 | 0.23752 | 0.0 | 16.63 Comm | 0.049994 | 0.049994 | 0.049994 | 0.0 | 3.50 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.02 Modify | 0.0010474 | 0.0010474 | 0.0010474 | 0.0 | 0.07 Other | | 0.1079 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22668 ave 22668 max 22668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22668 Ave neighs/atom = 195.414 Neighbor list builds = 423 Dangerous builds = 374 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521626 -410.1879 -410.1879 219.29194 -316.96955 184.92308 789.92228 -410.1879 0 521700 -410.1907 -410.1907 39.646071 -11.219422 2.2609606 127.89667 -410.1907 0 521800 -410.1908 -410.1908 21.363245 16.817817 16.156438 31.11548 -410.1908 0 521900 -410.19081 -410.19081 1.02566 0.60530293 -0.0020325527 2.4737096 -410.19081 0 522000 -410.19081 -410.19081 -3.1129403 -2.027963 -0.68333596 -6.627522 -410.19081 0 522100 -410.19081 -410.19081 -1.3171933 -0.88964564 -0.39286718 -2.6690671 -410.19081 0 522200 -410.19081 -410.19081 -0.36544957 -0.22293787 -0.032908921 -0.84050193 -410.19081 0 522300 -410.19081 -410.19081 -0.75959437 -0.39139134 0.17103783 -2.0584296 -410.19081 0 522400 -410.19081 -410.19081 -0.45485043 -0.34402764 -0.25972011 -0.76080355 -410.19081 0 522500 -410.19081 -410.19081 0.052883717 0.058132526 0.092047406 0.0084712179 -410.19081 0 522600 -410.19081 -410.19081 0.003686816 0.0028514191 0.0039842925 0.0042247366 -410.19081 0 522700 -410.19081 -410.19081 -1.1138233e-05 -3.2368495e-05 -3.5148307e-05 3.4102101e-05 -410.19081 0 522800 -410.19081 -410.19081 -5.7839673e-06 -5.5542403e-06 -8.8698693e-06 -2.9277924e-06 -410.19081 0 522900 -410.19081 -410.19081 -3.5103133e-07 -2.9468377e-07 -1.8173877e-07 -5.7667146e-07 -410.19081 0 523000 -410.19081 -410.19081 1.6537864e-08 8.0268862e-09 3.2184223e-08 9.4024822e-09 -410.19081 0 523039 -410.19081 -410.19081 5.2090203e-09 3.3115449e-09 1.0252402e-09 1.1290276e-08 -410.19081 0 Loop time of 1.95195 on 1 procs for 1413 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.187900031 -410.190806774 -410.190806774 Force two-norm initial, final = 0.77605 1.02105e-11 Force max component initial, final = 0.676402 9.66622e-12 Final line search alpha, max atom move = 1 9.66622e-12 Iterations, force evaluations = 1413 2826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5523 | 1.5523 | 1.5523 | 0.0 | 79.52 Neigh | 0.17664 | 0.17664 | 0.17664 | 0.0 | 9.05 Comm | 0.061756 | 0.061756 | 0.061756 | 0.0 | 3.16 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.01 Modify | 0.0015073 | 0.0015073 | 0.0015073 | 0.0 | 0.08 Other | | 0.1595 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22856 ave 22856 max 22856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22856 Ave neighs/atom = 197.034 Neighbor list builds = 302 Dangerous builds = 274 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523039 -410.12579 -410.12579 246.74967 -293.10381 189.75034 843.60247 -410.12579 0 523100 -410.12879 -410.12879 -19.129199 -8.0489498 -1.022067 -48.316581 -410.12879 0 523200 -410.12892 -410.12892 -9.3775916 -4.5376286 0.23178586 -23.826932 -410.12892 0 523300 -410.12894 -410.12894 -6.0201951 -3.192166 0.43806667 -15.306486 -410.12894 0 523400 -410.12895 -410.12895 -1.1017592 -0.65696123 -0.12998947 -2.5183268 -410.12895 0 523500 -410.12895 -410.12895 -2.8255518 -1.8634663 -0.89726778 -5.7159212 -410.12895 0 523600 -410.12895 -410.12895 -0.39096497 -0.2259465 -0.026521185 -0.92042723 -410.12895 0 523700 -410.12895 -410.12895 -0.70343462 -0.406284 -0.047373019 -1.6566469 -410.12895 0 523800 -410.12895 -410.12895 0.25597874 0.13415237 -0.026231279 0.66001512 -410.12895 0 523900 -410.12895 -410.12895 0.21831209 0.12210873 0.0010772259 0.53175031 -410.12895 0 524000 -410.12895 -410.12895 -0.038701431 -0.04255917 -0.063110399 -0.010434723 -410.12895 0 524100 -410.12895 -410.12895 0.00037595027 7.4661184e-05 -0.0019148086 0.0029679982 -410.12895 0 524194 -410.12895 -410.12895 0.00065076102 0.0013625444 -3.3876111e-05 0.00062361481 -410.12895 0 Loop time of 1.74894 on 1 procs for 1155 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.125794596 -410.128950622 -410.128950622 Force two-norm initial, final = 0.812919 3.34768e-06 Force max component initial, final = 0.722499 1.16751e-06 Final line search alpha, max atom move = 1 1.16751e-06 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2629 | 1.2629 | 1.2629 | 0.0 | 72.21 Neigh | 0.29274 | 0.29274 | 0.29274 | 0.0 | 16.74 Comm | 0.0612 | 0.0612 | 0.0612 | 0.0 | 3.50 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.01 Modify | 0.001296 | 0.001296 | 0.001296 | 0.0 | 0.07 Other | | 0.1306 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22864 ave 22864 max 22864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22864 Ave neighs/atom = 197.103 Neighbor list builds = 517 Dangerous builds = 477 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524194 -410.06706 -410.06706 235.50354 -280.80636 157.91891 829.39808 -410.06706 0 524200 -410.06916 -410.06916 -47.136936 -143.29886 -75.449375 77.337424 -410.06916 0 524300 -410.06992 -410.06992 -25.498485 -27.199711 -43.201583 -6.0941609 -410.06992 0 524400 -410.06994 -410.06994 -5.76654 -8.5401204 -11.41831 2.658811 -410.06994 0 524500 -410.06995 -410.06995 -2.2570906 -2.8445193 -4.0803548 0.15360224 -410.06995 0 524600 -410.06995 -410.06995 -0.980909 -1.1989198 -1.6662574 -0.07754977 -410.06995 0 524700 -410.06995 -410.06995 -0.98794914 -1.1911969 -1.6449676 -0.12768293 -410.06995 0 524800 -410.06995 -410.06995 -0.68218403 -0.84209423 -1.1782898 -0.026168026 -410.06995 0 524900 -410.06995 -410.06995 -0.026117906 0.02018333 0.069375036 -0.16791208 -410.06995 0 525000 -410.06995 -410.06995 0.089392311 -0.24586902 0.29753772 0.21650823 -410.06995 0 525100 -410.06995 -410.06995 0.00015080795 -0.00037196787 -1.9067225e-05 0.00084345895 -410.06995 0 525159 -410.06995 -410.06995 7.1771076e-05 0.00053411878 -0.00049648105 0.0001776755 -410.06995 0 Loop time of 1.34071 on 1 procs for 965 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.0670587 -410.06994652 -410.06994652 Force two-norm initial, final = 0.790876 1.15313e-06 Force max component initial, final = 0.710483 4.57748e-07 Final line search alpha, max atom move = 1 4.57748e-07 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0451 | 1.0451 | 1.0451 | 0.0 | 77.95 Neigh | 0.14338 | 0.14338 | 0.14338 | 0.0 | 10.69 Comm | 0.04334 | 0.04334 | 0.04334 | 0.0 | 3.23 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.02 Modify | 0.0010757 | 0.0010757 | 0.0010757 | 0.0 | 0.08 Other | | 0.1076 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22852 ave 22852 max 22852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22852 Ave neighs/atom = 197 Neighbor list builds = 250 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525159 -410.01519 -410.01519 179.84887 -294.26972 99.741175 734.07516 -410.01519 0 525200 -410.01731 -410.01731 22.703007 8.6314073 24.761216 34.716396 -410.01731 0 525300 -410.01739 -410.01739 6.0119179 -3.1429592 -7.6366519 28.815365 -410.01739 0 525400 -410.0174 -410.0174 2.9958463 0.45844292 -1.3717906 9.9008866 -410.0174 0 525500 -410.01741 -410.01741 2.0253276 0.72672687 -0.22913235 5.5783883 -410.01741 0 525600 -410.01741 -410.01741 0.56820377 0.21481682 0.0027764229 1.4870181 -410.01741 0 525700 -410.01741 -410.01741 0.72875099 0.16093577 -0.20530963 2.2306268 -410.01741 0 525800 -410.01741 -410.01741 0.29384405 0.026539782 -0.15373018 1.0087225 -410.01741 0 525900 -410.01741 -410.01741 -0.022543794 -0.019994495 -0.015348282 -0.032288606 -410.01741 0 526000 -410.01741 -410.01741 0.010384281 0.017021013 0.012796409 0.0013354221 -410.01741 0 526100 -410.01741 -410.01741 -0.0020898427 0.0057926194 -0.0061851107 -0.005877037 -410.01741 0 526200 -410.01741 -410.01741 0.0016550878 0.00075164635 0.002505788 0.001707829 -410.01741 0 526300 -410.01741 -410.01741 9.3272223e-06 7.8361392e-05 0.00010479632 -0.00015517604 -410.01741 0 526400 -410.01741 -410.01741 7.8603167e-08 -3.7866003e-08 -1.774083e-07 4.510838e-07 -410.01741 0 526500 -410.01741 -410.01741 2.9974641e-08 2.9051964e-08 4.1307707e-08 1.9564251e-08 -410.01741 0 526600 -410.01741 -410.01741 -8.6505057e-09 -1.6696318e-08 -1.0781768e-08 1.5265689e-09 -410.01741 0 526680 -410.01741 -410.01741 -9.7543723e-10 3.5860224e-11 3.8377142e-09 -6.7998861e-09 -410.01741 0 Loop time of 2.08971 on 1 procs for 1521 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.015193842 -410.017406824 -410.017406824 Force two-norm initial, final = 0.707402 7.62716e-12 Force max component initial, final = 0.628959 5.82535e-12 Final line search alpha, max atom move = 1 5.82535e-12 Iterations, force evaluations = 1521 3042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6614 | 1.6614 | 1.6614 | 0.0 | 79.50 Neigh | 0.18786 | 0.18786 | 0.18786 | 0.0 | 8.99 Comm | 0.06634 | 0.06634 | 0.06634 | 0.0 | 3.17 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.02 Modify | 0.0016692 | 0.0016692 | 0.0016692 | 0.0 | 0.08 Other | | 0.1721 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22860 ave 22860 max 22860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22860 Ave neighs/atom = 197.069 Neighbor list builds = 316 Dangerous builds = 263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526680 -409.972 -409.972 129.98524 -251.70777 54.746606 586.91688 -409.972 0 526700 -409.9733 -409.9733 90.311569 -18.523369 38.953022 250.50505 -409.9733 0 526800 -409.97342 -409.97342 -15.659668 -5.5073932 -5.8806508 -35.590959 -409.97342 0 526900 -409.97343 -409.97343 -4.7759524 -2.585188 -1.966391 -9.7762782 -409.97343 0 527000 -409.97343 -409.97343 -1.9748104 -0.82652424 -0.22735356 -4.8705533 -409.97343 0 527100 -409.97343 -409.97343 1.4984828 0.55999898 0.051710292 3.8837391 -409.97343 0 527200 -409.97343 -409.97343 1.0460998 0.32295879 -0.074801701 2.8901423 -409.97343 0 527300 -409.97343 -409.97343 0.34626449 0.050738791 -0.12614001 1.1141947 -409.97343 0 527400 -409.97343 -409.97343 0.1241865 0.083941831 0.073096918 0.21552074 -409.97343 0 527500 -409.97343 -409.97343 -0.009180323 -0.0034708074 -0.011744349 -0.012325813 -409.97343 0 527600 -409.97343 -409.97343 -0.0032203608 -0.0023560358 -0.0032519577 -0.004053089 -409.97343 0 527700 -409.97343 -409.97343 0.00021430993 -0.00084903619 -0.0012119067 0.0027038727 -409.97343 0 527800 -409.97343 -409.97343 -1.30034e-06 1.4804366e-06 1.4100454e-05 -1.948191e-05 -409.97343 0 527812 -409.97343 -409.97343 -1.2235835e-06 -1.88137e-05 1.3537136e-05 1.6058134e-06 -409.97343 0 Loop time of 1.48653 on 1 procs for 1132 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.971997433 -409.973434987 -409.973434987 Force two-norm initial, final = 0.569671 1.99779e-08 Force max component initial, final = 0.502956 1.6127e-08 Final line search alpha, max atom move = 1 1.6127e-08 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.197 | 1.197 | 1.197 | 0.0 | 80.52 Neigh | 0.11853 | 0.11853 | 0.11853 | 0.0 | 7.97 Comm | 0.046796 | 0.046796 | 0.046796 | 0.0 | 3.15 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.02 Modify | 0.0011604 | 0.0011604 | 0.0011604 | 0.0 | 0.08 Other | | 0.1228 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22860 ave 22860 max 22860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22860 Ave neighs/atom = 197.069 Neighbor list builds = 206 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527812 -409.93821 -409.93821 76.697233 -202.80544 16.420378 416.47676 -409.93821 0 527900 -409.93899 -409.93899 10.967817 16.540249 24.783525 -8.4203218 -409.93899 0 528000 -409.939 -409.939 1.8267335 2.5917679 3.6580265 -0.7695938 -409.939 0 528100 -409.939 -409.939 1.4861193 2.1321027 3.0333561 -0.70710095 -409.939 0 528200 -409.939 -409.939 1.526917 2.1165157 2.9731711 -0.50893579 -409.939 0 528300 -409.939 -409.939 0.95906749 1.2665907 1.7423678 -0.13175609 -409.939 0 528400 -409.939 -409.939 0.57555987 0.7272058 0.98006953 0.019404273 -409.939 0 528500 -409.939 -409.939 0.22915596 0.30655624 0.4224718 -0.041560178 -409.939 0 528600 -409.939 -409.939 -0.01559653 -0.022649953 0.012433115 -0.036572753 -409.939 0 528672 -409.939 -409.939 0.0017826965 0.00079789726 0.0021400759 0.0024101164 -409.939 0 Loop time of 1.10347 on 1 procs for 860 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.938212842 -409.939004826 -409.939004826 Force two-norm initial, final = 0.413166 3.71746e-06 Force max component initial, final = 0.35694 2.06538e-06 Final line search alpha, max atom move = 1 2.06538e-06 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91938 | 0.91938 | 0.91938 | 0.0 | 83.32 Neigh | 0.055737 | 0.055737 | 0.055737 | 0.0 | 5.05 Comm | 0.033326 | 0.033326 | 0.033326 | 0.0 | 3.02 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.08 Other | | 0.09395 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22844 ave 22844 max 22844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22844 Ave neighs/atom = 196.931 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 : 528672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528672 -409.91512 -409.91512 39.258573 -134.96387 -7.557584 260.29717 -409.91512 0 528700 -409.91542 -409.91542 20.235167 16.267424 1.2353979 43.202677 -409.91542 0 528800 -409.91546 -409.91546 4.7540831 2.7836733 0.87049008 10.608086 -409.91546 0 528900 -409.91546 -409.91546 1.2398051 0.52801955 0.10287907 3.0885167 -409.91546 0 529000 -409.91546 -409.91546 0.5754532 0.18077007 -0.12531931 1.6709088 -409.91546 0 529100 -409.91546 -409.91546 -0.87497957 -0.69994787 -0.70697014 -1.2180207 -409.91546 0 529200 -409.91546 -409.91546 -0.11727441 -0.077370248 -0.06092191 -0.21353106 -409.91546 0 529300 -409.91546 -409.91546 -0.0073013935 -0.12998129 0.075730273 0.032346833 -409.91546 0 529400 -409.91546 -409.91546 -0.0072338564 -0.00026942057 -0.0094544149 -0.011977734 -409.91546 0 529500 -409.91546 -409.91546 0.0061382865 0.011424481 0.0048456012 0.0021447774 -409.91546 0 529600 -409.91546 -409.91546 0.002455085 0.0021748476 0.0033390812 0.0018513262 -409.91546 0 Loop time of 1.20678 on 1 procs for 928 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.915124909 -409.915462018 -409.915462018 Force two-norm initial, final = 0.26227 4.49206e-06 Force max component initial, final = 0.223104 2.86208e-06 Final line search alpha, max atom move = 1 2.86208e-06 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99746 | 0.99746 | 0.99746 | 0.0 | 82.65 Neigh | 0.066395 | 0.066395 | 0.066395 | 0.0 | 5.50 Comm | 0.036997 | 0.036997 | 0.036997 | 0.0 | 3.07 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.0010436 | 0.0010436 | 0.0010436 | 0.0 | 0.09 Other | | 0.1047 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22836 ave 22836 max 22836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22836 Ave neighs/atom = 196.862 Neighbor list builds = 122 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 : 529600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529600 -409.90371 -409.90371 15.358809 -52.355524 -20.290573 118.72252 -409.90371 0 529700 -409.90378 -409.90378 -2.1774439 -1.33173 -0.4475683 -4.7530333 -409.90378 0 529800 -409.90378 -409.90378 -2.201083 -1.0898234 -0.4378299 -5.0755956 -409.90378 0 529900 -409.90378 -409.90378 -0.31464532 -0.15310446 -0.03937692 -0.75145459 -409.90378 0 530000 -409.90378 -409.90378 -0.33643125 -0.49387073 -0.55715905 0.041736041 -409.90378 0 530100 -409.90378 -409.90378 -0.52181514 -0.58207798 -0.90574435 -0.077623107 -409.90378 0 530200 -409.90378 -409.90378 -0.18572995 -0.22532209 -0.30948782 -0.022379955 -409.90378 0 530300 -409.90378 -409.90378 -0.017347646 -0.015477599 -0.01762315 -0.018942189 -409.90378 0 530400 -409.90378 -409.90378 -0.006892277 -0.0080271942 0.0021083452 -0.014757982 -409.90378 0 530500 -409.90378 -409.90378 -0.031637335 -0.027877506 -0.023076591 -0.043957908 -409.90378 0 530508 -409.90378 -409.90378 -0.021249939 -0.0016331866 -0.031534094 -0.030582537 -409.90378 0 Loop time of 1.16691 on 1 procs for 908 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.903707609 -409.903784734 -409.903784734 Force two-norm initial, final = 0.118262 5.29722e-05 Force max component initial, final = 0.101764 2.70304e-05 Final line search alpha, max atom move = 1 2.70304e-05 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98547 | 0.98547 | 0.98547 | 0.0 | 84.45 Neigh | 0.042956 | 0.042956 | 0.042956 | 0.0 | 3.68 Comm | 0.034653 | 0.034653 | 0.034653 | 0.0 | 2.97 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 0.08 Other | | 0.1027 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22832 ave 22832 max 22832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22832 Ave neighs/atom = 196.828 Neighbor list builds = 84 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 : 530508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530508 -409.90429 -409.90429 3.4198113 40.417695 -23.486086 -6.6721752 -409.90429 0 530600 -409.9043 -409.9043 -1.7364576 -1.9869142 -3.0426548 -0.17980377 -409.9043 0 530700 -409.9043 -409.9043 -0.51038339 -0.59433073 -0.85797284 -0.078846603 -409.9043 0 530800 -409.9043 -409.9043 -0.71864787 -0.86431056 -1.2881963 -0.0034367176 -409.9043 0 530900 -409.9043 -409.9043 0.040321166 0.018749548 -0.001981029 0.10419498 -409.9043 0 531000 -409.9043 -409.9043 0.0097886572 0.0085590863 0.0093905053 0.01141638 -409.9043 0 531100 -409.9043 -409.9043 0.009361794 0.022836791 -0.0014025401 0.0066511314 -409.9043 0 531200 -409.9043 -409.9043 0.0070167427 0.0065750452 0.0033214397 0.011153743 -409.9043 0 531300 -409.9043 -409.9043 0.00040885247 -0.0004808853 0.0012460378 0.00046140488 -409.9043 0 531374 -409.9043 -409.9043 -1.7444202e-05 -0.0012499272 0.00045209663 0.00074549795 -409.9043 0 Loop time of 1.05903 on 1 procs for 866 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.904292755 -409.904299483 -409.904299483 Force two-norm initial, final = 0.0418759 1.5908e-06 Force max component initial, final = 0.034645 1.07138e-06 Final line search alpha, max atom move = 1 1.07138e-06 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93044 | 0.93044 | 0.93044 | 0.0 | 87.86 Neigh | 0.0013597 | 0.0013597 | 0.0013597 | 0.0 | 0.13 Comm | 0.030101 | 0.030101 | 0.030101 | 0.0 | 2.84 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.09 Other | | 0.09602 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22820 ave 22820 max 22820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22820 Ave neighs/atom = 196.724 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531374 -409.91689 -409.91689 -7.2787809 133.14816 -26.370639 -128.61386 -409.91689 0 531400 -409.91698 -409.91698 -31.198621 -34.452878 -49.810385 -9.3326016 -409.91698 0 531500 -409.91699 -409.91699 -2.9112218 -3.3173436 -4.9942159 -0.42210585 -409.91699 0 531600 -409.917 -409.917 -1.2551913 -1.52292 -2.3887441 0.14609026 -409.917 0 531700 -409.917 -409.917 -0.99933814 -1.2213957 -1.9288945 0.15227574 -409.917 0 531800 -409.917 -409.917 -0.53354496 -0.64000457 -0.99507476 0.034444434 -409.917 0 531900 -409.917 -409.917 -0.32262773 -0.36895588 -0.55282884 -0.046098466 -409.917 0 532000 -409.917 -409.917 -0.0039217662 -0.0043476731 -0.006316657 -0.0011009684 -409.917 0 532062 -409.917 -409.917 0.0022217343 0.0096062997 0.00060734679 -0.0035484435 -409.917 0 Loop time of 0.919883 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 = -409.916889099 -409.916995768 -409.916995768 Force two-norm initial, final = 0.165739 9.18508e-06 Force max component initial, final = 0.114132 8.23351e-06 Final line search alpha, max atom move = 1 8.23351e-06 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73948 | 0.73948 | 0.73948 | 0.0 | 80.39 Neigh | 0.073362 | 0.073362 | 0.073362 | 0.0 | 7.98 Comm | 0.029239 | 0.029239 | 0.029239 | 0.0 | 3.18 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.08 Other | | 0.07689 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22824 ave 22824 max 22824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22824 Ave neighs/atom = 196.759 Neighbor list builds = 126 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 : 532062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532062 -409.94121 -409.94121 -14.963982 225.44414 -28.430418 -241.90567 -409.94121 0 532100 -409.94154 -409.94154 -26.777167 -22.900911 -54.728859 -2.7017319 -409.94154 0 532200 -409.94157 -409.94157 -6.8445629 -8.3981187 -13.794616 1.6590466 -409.94157 0 532300 -409.94157 -409.94157 -1.370112 -1.588593 -2.4333921 -0.088350958 -409.94157 0 532400 -409.94157 -409.94157 -1.0730178 -1.3288094 -2.2319547 0.34171067 -409.94157 0 532500 -409.94157 -409.94157 -0.32282732 -0.37855231 -0.60217061 0.01224097 -409.94157 0 532600 -409.94157 -409.94157 -0.14543796 -0.16767752 -0.26373946 -0.0048969084 -409.94157 0 532700 -409.94157 -409.94157 -0.071136499 0.026533865 -0.057408686 -0.18253468 -409.94157 0 532800 -409.94157 -409.94157 -0.00089431851 0.0011912208 0.00073403181 -0.0046082082 -409.94157 0 532836 -409.94157 -409.94157 -9.6462668e-05 -0.00027555248 0.00099151758 -0.0010053531 -409.94157 0 Loop time of 1.02615 on 1 procs for 774 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 = -409.94120786 -409.941568754 -409.941568754 Force two-norm initial, final = 0.294745 1.44035e-06 Force max component initial, final = 0.207354 8.61832e-07 Final line search alpha, max atom move = 1 8.61832e-07 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82105 | 0.82105 | 0.82105 | 0.0 | 80.01 Neigh | 0.086234 | 0.086234 | 0.086234 | 0.0 | 8.40 Comm | 0.032763 | 0.032763 | 0.032763 | 0.0 | 3.19 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.08 Other | | 0.0851 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22808 ave 22808 max 22808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22808 Ave neighs/atom = 196.621 Neighbor list builds = 158 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532836 -409.97664 -409.97664 -21.793946 314.66117 -33.140074 -346.90293 -409.97664 0 532900 -409.97736 -409.97736 7.533566 10.566848 15.476311 -3.4424611 -409.97736 0 533000 -409.97738 -409.97738 9.7107341 12.260183 18.924202 -2.0521828 -409.97738 0 533100 -409.97739 -409.97739 1.7573688 1.8641911 2.721524 0.68639126 -409.97739 0 533200 -409.97739 -409.97739 0.30341098 0.35807275 0.60910757 -0.056947365 -409.97739 0 533300 -409.97739 -409.97739 0.23134034 0.25322238 0.398633 0.042165655 -409.97739 0 533400 -409.97739 -409.97739 0.43417715 0.49521918 0.81288455 -0.0055722704 -409.97739 0 533500 -409.97739 -409.97739 -0.013763886 0.0072716129 0.049021 -0.09758427 -409.97739 0 533567 -409.97739 -409.97739 0.0287149 0.030418504 0.089406674 -0.033680478 -409.97739 0 Loop time of 1.048 on 1 procs for 731 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.976637199 -409.977386454 -409.977386454 Force two-norm initial, final = 0.41708 8.79697e-05 Force max component initial, final = 0.297346 7.66367e-05 Final line search alpha, max atom move = 1 7.66367e-05 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80012 | 0.80012 | 0.80012 | 0.0 | 76.35 Neigh | 0.12555 | 0.12555 | 0.12555 | 0.0 | 11.98 Comm | 0.035385 | 0.035385 | 0.035385 | 0.0 | 3.38 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.08 Other | | 0.08594 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22820 ave 22820 max 22820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22820 Ave neighs/atom = 196.724 Neighbor list builds = 226 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533567 -410.02206 -410.02206 -46.219515 376.59357 -48.387518 -466.8646 -410.02206 0 533600 -410.02321 -410.02321 -73.602636 -93.636016 -132.28085 5.1089541 -410.02321 0 533700 -410.02332 -410.02332 -25.365485 -29.515991 -42.258085 -4.3223809 -410.02332 0 533800 -410.02334 -410.02334 -5.0450093 -6.5565329 -11.454186 2.8756909 -410.02334 0 533900 -410.02334 -410.02334 -3.4687111 -4.1191513 -6.8116344 0.52465249 -410.02334 0 534000 -410.02334 -410.02334 -0.43555238 -0.22888444 -0.029669702 -1.048103 -410.02334 0 534100 -410.02334 -410.02334 -0.74247386 -0.41892045 0.075664117 -1.8841653 -410.02334 0 534200 -410.02334 -410.02334 -0.26190749 -0.13982036 -0.0036892795 -0.64221283 -410.02334 0 534300 -410.02334 -410.02334 -0.38509496 -0.43409502 -0.6765089 -0.044680972 -410.02334 0 534400 -410.02334 -410.02334 0.41075705 0.53117531 0.92995912 -0.22886329 -410.02334 0 534500 -410.02334 -410.02334 -0.0031635024 -0.003274492 -0.0046540077 -0.0015620075 -410.02334 0 534600 -410.02334 -410.02334 4.6559059e-05 8.1112031e-05 0.00017052713 -0.00011196199 -410.02334 0 534688 -410.02334 -410.02334 -6.3812292e-08 -3.9102161e-07 1.6684959e-07 3.2735147e-08 -410.02334 0 Loop time of 1.56239 on 1 procs for 1121 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.022062537 -410.02333949 -410.02333949 Force two-norm initial, final = 0.534364 3.20472e-09 Force max component initial, final = 0.400153 6.68399e-10 Final line search alpha, max atom move = 1 6.68399e-10 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1903 | 1.1903 | 1.1903 | 0.0 | 76.18 Neigh | 0.19313 | 0.19313 | 0.19313 | 0.0 | 12.36 Comm | 0.052515 | 0.052515 | 0.052515 | 0.0 | 3.36 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.02 Modify | 0.001298 | 0.001298 | 0.001298 | 0.0 | 0.08 Other | | 0.1249 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22808 ave 22808 max 22808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22808 Ave neighs/atom = 196.621 Neighbor list builds = 334 Dangerous builds = 302 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534688 -410.07526 -410.07526 -80.449946 386.05264 -57.724121 -569.67836 -410.07526 0 534700 -410.07666 -410.07666 38.113608 68.872197 114.57193 -69.103303 -410.07666 0 534800 -410.07704 -410.07704 13.224287 16.885141 24.730679 -1.9429587 -410.07704 0 534900 -410.07708 -410.07708 4.550479 5.9366482 10.007343 -2.2925544 -410.07708 0 535000 -410.07708 -410.07708 3.2890179 4.4129435 7.6794625 -2.2253522 -410.07708 0 535100 -410.07708 -410.07708 1.5145611 1.6862124 2.5051945 0.35227646 -410.07708 0 535200 -410.07708 -410.07708 0.79470107 0.98169425 1.6005382 -0.19812923 -410.07708 0 535300 -410.07708 -410.07708 1.3632813 1.6635862 2.6883208 -0.26206305 -410.07708 0 535400 -410.07708 -410.07708 -0.44585966 -0.330904 -0.25264442 -0.75403056 -410.07708 0 535500 -410.07708 -410.07708 -0.043440405 -0.1328265 -0.32371448 0.32621977 -410.07708 0 535600 -410.07708 -410.07708 0.079989099 0.071745293 0.12417141 0.044050594 -410.07708 0 535700 -410.07708 -410.07708 -0.015184023 -0.0037836389 0.0022899009 -0.044058332 -410.07708 0 535800 -410.07708 -410.07708 0.00010744052 -0.00013227333 3.6830809e-05 0.00041776407 -410.07708 0 535900 -410.07708 -410.07708 2.0465745e-06 9.0042202e-06 -1.5573042e-06 -1.3071924e-06 -410.07708 0 535949 -410.07708 -410.07708 -6.0817454e-07 -1.1910534e-06 -4.5235034e-07 -1.8111989e-07 -410.07708 0 Loop time of 1.77445 on 1 procs for 1261 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.075259552 -410.077084946 -410.077084946 Force two-norm initial, final = 0.614531 1.16343e-09 Force max component initial, final = 0.488241 1.0204e-09 Final line search alpha, max atom move = 1 1.0204e-09 Iterations, force evaluations = 1261 2522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3581 | 1.3581 | 1.3581 | 0.0 | 76.54 Neigh | 0.20974 | 0.20974 | 0.20974 | 0.0 | 11.82 Comm | 0.060105 | 0.060105 | 0.060105 | 0.0 | 3.39 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.02 Modify | 0.0014021 | 0.0014021 | 0.0014021 | 0.0 | 0.08 Other | | 0.1448 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 Neighbor list builds = 390 Dangerous builds = 368 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535949 -410.1325 -410.1325 -148.93027 322.53754 -106.92305 -662.4053 -410.1325 0 536000 -410.13475 -410.13475 19.513367 31.705385 44.615127 -17.780413 -410.13475 0 536100 -410.13488 -410.13488 15.180156 19.258678 26.844411 -0.56262178 -410.13488 0 536200 -410.13491 -410.13491 8.2326565 11.682484 18.474973 -5.4594879 -410.13491 0 536300 -410.13491 -410.13491 -1.5931404 -2.0933933 -3.1489451 0.46291721 -410.13491 0 536400 -410.13491 -410.13491 -2.7498692 -1.6031303 -0.67692104 -5.9695563 -410.13491 0 536500 -410.13491 -410.13491 -1.207261 -0.56108425 0.032921075 -3.0936199 -410.13491 0 536600 -410.13491 -410.13491 -0.26990278 -0.052087251 0.1810362 -0.93865729 -410.13491 0 536700 -410.13491 -410.13491 -0.38571231 -0.10352021 -0.42159637 -0.63202034 -410.13491 0 536800 -410.13491 -410.13491 0.049104421 0.010400115 0.073817702 0.063095445 -410.13491 0 536900 -410.13491 -410.13491 0.060517695 0.067091809 0.071461372 0.042999905 -410.13491 0 537000 -410.13491 -410.13491 -0.00032299463 -0.00045420207 6.2666396e-05 -0.0005774482 -410.13491 0 537100 -410.13491 -410.13491 -6.6168143e-08 -1.0593056e-07 2.1642116e-07 -3.0899503e-07 -410.13491 0 537200 -410.13491 -410.13491 3.4979959e-10 -8.1894535e-09 1.7365354e-08 -8.1265016e-09 -410.13491 0 537258 -410.13491 -410.13491 2.6321166e-08 3.3903669e-08 2.0489286e-08 2.4570543e-08 -410.13491 0 Loop time of 1.78207 on 1 procs for 1309 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.132504868 -410.134912749 -410.134912749 Force two-norm initial, final = 0.664768 4.15091e-11 Force max component initial, final = 0.567658 2.90419e-11 Final line search alpha, max atom move = 1 2.90419e-11 Iterations, force evaluations = 1309 2618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3541 | 1.3541 | 1.3541 | 0.0 | 75.98 Neigh | 0.22294 | 0.22294 | 0.22294 | 0.0 | 12.51 Comm | 0.060502 | 0.060502 | 0.060502 | 0.0 | 3.40 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.01 Modify | 0.0013661 | 0.0013661 | 0.0013661 | 0.0 | 0.08 Other | | 0.1429 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22604 ave 22604 max 22604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22604 Ave neighs/atom = 194.862 Neighbor list builds = 406 Dangerous builds = 377 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537258 -410.19156 -410.19156 -185.29258 285.58112 -130.8274 -710.63145 -410.19156 0 537300 -410.19413 -410.19413 36.912178 49.337813 42.38512 19.013602 -410.19413 0 537400 -410.19427 -410.19427 -18.398918 -15.439463 -16.509718 -23.247574 -410.19427 0 537500 -410.19428 -410.19428 -7.8291421 -5.4079548 -4.806017 -13.273455 -410.19428 0 537600 -410.19428 -410.19428 -4.5484261 -2.3343584 -1.322559 -9.988361 -410.19428 0 537700 -410.19428 -410.19428 -0.24313083 -0.38783719 0.1085594 -0.45011469 -410.19428 0 537800 -410.19428 -410.19428 -0.022146597 0.20553162 0.0033167315 -0.27528814 -410.19428 0 537900 -410.19428 -410.19428 -0.071837906 -0.079333674 -0.028294195 -0.10788585 -410.19428 0 537997 -410.19428 -410.19428 0.0014844225 0.0062445394 0.003681135 -0.0054724069 -410.19428 0 Loop time of 1.00262 on 1 procs for 739 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.191555983 -410.194284457 -410.194284457 Force two-norm initial, final = 0.69388 8.79011e-06 Force max component initial, final = 0.60889 5.34806e-06 Final line search alpha, max atom move = 1 5.34806e-06 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78683 | 0.78683 | 0.78683 | 0.0 | 78.48 Neigh | 0.098558 | 0.098558 | 0.098558 | 0.0 | 9.83 Comm | 0.03302 | 0.03302 | 0.03302 | 0.0 | 3.29 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.08 Other | | 0.08325 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22617 ave 22617 max 22617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22617 Ave neighs/atom = 194.974 Neighbor list builds = 174 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 : 537997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537997 -410.24908 -410.24908 -183.46037 262.57863 -124.79266 -688.16709 -410.24908 0 538000 -410.24942 -410.24942 96.032761 -382.67449 409.8494 260.92337 -410.24942 0 538100 -410.25163 -410.25163 -22.466557 -39.265742 1.9504742 -30.084403 -410.25163 0 538200 -410.25164 -410.25164 -1.5630073 -0.19564494 -3.988577 -0.50480001 -410.25164 0 538300 -410.25164 -410.25164 0.3141568 0.46479477 0.7950391 -0.31736347 -410.25164 0 538400 -410.25164 -410.25164 -0.071582043 -0.62602899 0.19805123 0.21323163 -410.25164 0 538500 -410.25164 -410.25164 -0.045169705 -0.045221765 -0.061204559 -0.029082791 -410.25164 0 538600 -410.25164 -410.25164 -0.016786455 -0.01646532 0.0010614069 -0.034955451 -410.25164 0 538700 -410.25164 -410.25164 -0.00052660659 0.0030550503 -0.0018306616 -0.0028042085 -410.25164 0 538755 -410.25164 -410.25164 -0.00032573538 -0.0009924872 0.0010486792 -0.0010333981 -410.25164 0 Loop time of 0.960138 on 1 procs for 758 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.249083823 -410.251641999 -410.251641999 Force two-norm initial, final = 0.667139 1.66773e-06 Force max component initial, final = 0.589527 8.98306e-07 Final line search alpha, max atom move = 1 8.98306e-07 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80969 | 0.80969 | 0.80969 | 0.0 | 84.33 Neigh | 0.035314 | 0.035314 | 0.035314 | 0.0 | 3.68 Comm | 0.028786 | 0.028786 | 0.028786 | 0.0 | 3.00 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.09 Other | | 0.08533 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22776 ave 22776 max 22776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22776 Ave neighs/atom = 196.345 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538755 -410.30018 -410.30018 -174.11034 183.96387 -120.90933 -585.38557 -410.30018 0 538800 -410.30203 -410.30203 -28.723145 -11.062375 -57.923556 -17.183503 -410.30203 0 538900 -410.30209 -410.30209 -3.2334696 -2.8355234 -5.8849828 -0.97990256 -410.30209 0 539000 -410.30209 -410.30209 -1.1995735 -0.1158167 -2.7448702 -0.73803378 -410.30209 0 539100 -410.30209 -410.30209 -1.7627076 -1.5682753 -1.6392731 -2.0805742 -410.30209 0 539200 -410.30209 -410.30209 0.11027377 0.11768855 0.056024151 0.1571086 -410.30209 0 539280 -410.30209 -410.30209 0.026008408 0.032737815 0.023782128 0.021505281 -410.30209 0 Loop time of 0.655992 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 = -410.300184947 -410.302088477 -410.302088477 Force two-norm initial, final = 0.560519 5.3538e-05 Force max component initial, final = 0.501382 2.80292e-05 Final line search alpha, max atom move = 1 2.80292e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54755 | 0.54755 | 0.54755 | 0.0 | 83.47 Neigh | 0.030992 | 0.030992 | 0.030992 | 0.0 | 4.72 Comm | 0.019946 | 0.019946 | 0.019946 | 0.0 | 3.04 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.09 Other | | 0.05679 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22784 ave 22784 max 22784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22784 Ave neighs/atom = 196.414 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 : 539280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539280 -410.33815 -410.33815 -141.72375 120.96226 -88.167374 -457.96613 -410.33815 0 539300 -410.33911 -410.33911 -69.347194 -33.616752 -92.980591 -81.444237 -410.33911 0 539400 -410.3392 -410.3392 -2.6410086 -7.7325406 5.6251846 -5.8156699 -410.3392 0 539500 -410.3392 -410.3392 -1.5288299 -0.9354426 -1.4972673 -2.1537798 -410.3392 0 539600 -410.3392 -410.3392 -0.15923753 -0.39770845 -0.06558126 -0.014422893 -410.3392 0 539700 -410.3392 -410.3392 0.17895499 0.10465274 0.19895731 0.23325493 -410.3392 0 539742 -410.3392 -410.3392 0.090232909 0.10405495 0.055410669 0.11123311 -410.3392 0 Loop time of 0.59239 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 = -410.338147346 -410.339203504 -410.339203504 Force two-norm initial, final = 0.430234 0.000184829 Force max component initial, final = 0.39218 9.52624e-05 Final line search alpha, max atom move = 1 9.52624e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48489 | 0.48489 | 0.48489 | 0.0 | 81.85 Neigh | 0.037227 | 0.037227 | 0.037227 | 0.0 | 6.28 Comm | 0.019007 | 0.019007 | 0.019007 | 0.0 | 3.21 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.08 Other | | 0.05065 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 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 : 539742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539742 -410.3568 -410.3568 -109.72006 21.708364 -53.298709 -297.56984 -410.3568 0 539800 -410.35714 -410.35714 11.982304 -8.7110205 18.035604 26.62233 -410.35714 0 539900 -410.35715 -410.35715 -0.82396285 -2.6285397 -0.69155797 0.8482091 -410.35715 0 540000 -410.35715 -410.35715 -0.58776695 -0.2960337 -0.92187194 -0.5453952 -410.35715 0 540100 -410.35715 -410.35715 -0.058739154 -0.070856432 -0.13278732 0.027426286 -410.35715 0 540200 -410.35715 -410.35715 -0.053152841 -0.10510632 -0.17725882 0.12290661 -410.35715 0 540300 -410.35715 -410.35715 -0.002123313 -0.010310977 -0.0062571777 0.010198216 -410.35715 0 540400 -410.35715 -410.35715 -1.4645498e-05 0.00012260226 -0.00011861356 -4.7925196e-05 -410.35715 0 540500 -410.35715 -410.35715 -4.3715322e-07 -8.263765e-07 -3.3069246e-08 -4.5201392e-07 -410.35715 0 540600 -410.35715 -410.35715 2.1907603e-09 1.0679153e-08 -1.0303902e-08 6.1970306e-09 -410.35715 0 540678 -410.35715 -410.35715 -2.3764628e-09 -1.8249341e-09 -3.2032102e-09 -2.1012442e-09 -410.35715 0 Loop time of 1.14276 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 = -410.356803806 -410.357152077 -410.357152077 Force two-norm initial, final = 0.267593 3.98295e-12 Force max component initial, final = 0.254792 2.74256e-12 Final line search alpha, max atom move = 1 2.74256e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97444 | 0.97444 | 0.97444 | 0.0 | 85.27 Neigh | 0.031837 | 0.031837 | 0.031837 | 0.0 | 2.79 Comm | 0.033731 | 0.033731 | 0.033731 | 0.0 | 2.95 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.02 Modify | 0.00098181 | 0.00098181 | 0.00098181 | 0.0 | 0.09 Other | | 0.1015 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540678 -410.35328 -410.35328 -48.617953 -88.767359 -18.458725 -38.627776 -410.35328 0 540700 -410.35332 -410.35332 -7.6258897 -7.9438798 -5.8711976 -9.0625918 -410.35332 0 540800 -410.35332 -410.35332 0.018353429 1.0577027 0.36282864 -1.365471 -410.35332 0 540900 -410.35332 -410.35332 0.12879363 0.18328285 0.1209564 0.082141644 -410.35332 0 541000 -410.35332 -410.35332 0.24290849 0.11948807 0.15903458 0.45020281 -410.35332 0 541100 -410.35332 -410.35332 0.011476846 0.01608059 -0.030883925 0.049233874 -410.35332 0 541200 -410.35332 -410.35332 -0.0207528 -0.029829511 0.0078289239 -0.040257813 -410.35332 0 541272 -410.35332 -410.35332 -0.0024487131 -0.0027726255 -0.0034074339 -0.00116608 -410.35332 0 Loop time of 0.724359 on 1 procs for 594 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.353279794 -410.353324757 -410.353324757 Force two-norm initial, final = 0.0881957 5.57062e-06 Force max component initial, final = 0.0759998 2.91719e-06 Final line search alpha, max atom move = 1 2.91719e-06 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62531 | 0.62531 | 0.62531 | 0.0 | 86.33 Neigh | 0.010712 | 0.010712 | 0.010712 | 0.0 | 1.48 Comm | 0.021203 | 0.021203 | 0.021203 | 0.0 | 2.93 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.09 Other | | 0.06633 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541272 -410.32777 -410.32777 37.005707 -175.93916 30.189823 256.76646 -410.32777 0 541300 -410.32822 -410.32822 2.8874068 1.631041 7.0043963 0.026783145 -410.32822 0 541400 -410.32824 -410.32824 -0.97444891 -3.1227558 0.96946667 -0.77005761 -410.32824 0 541500 -410.32824 -410.32824 0.74861271 0.46298743 0.68384848 1.0990022 -410.32824 0 541600 -410.32824 -410.32824 -0.027159581 -0.084409449 0.039056124 -0.036125418 -410.32824 0 541700 -410.32824 -410.32824 -0.0055901302 -0.011188875 0.00093949028 -0.0065210057 -410.32824 0 541800 -410.32824 -410.32824 -0.0026706505 0.00087580083 -0.0044511215 -0.0044366309 -410.32824 0 541900 -410.32824 -410.32824 -4.7690142e-05 -6.33054e-05 2.1767067e-06 -8.1941734e-05 -410.32824 0 542000 -410.32824 -410.32824 -5.7599781e-07 1.7248521e-06 1.1727266e-06 -4.6255722e-06 -410.32824 0 542100 -410.32824 -410.32824 5.3197433e-09 8.9089252e-09 -4.2904723e-09 1.1340777e-08 -410.32824 0 542200 -410.32824 -410.32824 -5.4768287e-09 -1.1080346e-09 -2.5829228e-09 -1.2739529e-08 -410.32824 0 542222 -410.32824 -410.32824 -7.2984286e-09 -5.3121551e-09 -3.7513895e-09 -1.2831741e-08 -410.32824 0 Loop time of 1.13736 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 = -410.327765656 -410.32823955 -410.32823955 Force two-norm initial, final = 0.282166 1.34278e-11 Force max component initial, final = 0.219828 1.09848e-11 Final line search alpha, max atom move = 1 1.09848e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98443 | 0.98443 | 0.98443 | 0.0 | 86.55 Neigh | 0.016519 | 0.016519 | 0.016519 | 0.0 | 1.45 Comm | 0.032928 | 0.032928 | 0.032928 | 0.0 | 2.90 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.001018 | 0.001018 | 0.001018 | 0.0 | 0.09 Other | | 0.1022 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542222 -410.28261 -410.28261 115.01249 -223.21316 47.752018 520.49862 -410.28261 0 542300 -410.28406 -410.28406 -23.876214 -7.165419 -32.857246 -31.605976 -410.28406 0 542400 -410.28409 -410.28409 -4.9705743 -2.7727211 -3.2868081 -8.8521935 -410.28409 0 542500 -410.28409 -410.28409 -0.38169323 0.081539602 0.094524656 -1.321144 -410.28409 0 542600 -410.28409 -410.28409 -0.32234702 0.29167459 -0.77252578 -0.48618988 -410.28409 0 542700 -410.28409 -410.28409 0.20412106 0.1173514 0.0048591484 0.49015263 -410.28409 0 542800 -410.28409 -410.28409 0.0036585502 0.012248784 0.0024246206 -0.0036977543 -410.28409 0 542900 -410.28409 -410.28409 0.001158065 -7.8422935e-05 0.0046123131 -0.0010596953 -410.28409 0 543000 -410.28409 -410.28409 3.1573341e-07 -9.8682316e-06 -1.0020321e-05 2.0835753e-05 -410.28409 0 543100 -410.28409 -410.28409 -3.209536e-07 -2.3492613e-07 -3.3360902e-07 -3.9432565e-07 -410.28409 0 543200 -410.28409 -410.28409 2.1363801e-10 4.6661017e-11 2.3192872e-11 5.7106014e-10 -410.28409 0 543247 -410.28409 -410.28409 7.0926527e-10 1.0677676e-10 4.8617348e-09 -2.8407158e-09 -410.28409 0 Loop time of 1.33805 on 1 procs for 1025 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.282608311 -410.284089148 -410.284089148 Force two-norm initial, final = 0.510767 4.95243e-12 Force max component initial, final = 0.445636 4.1626e-12 Final line search alpha, max atom move = 1 4.1626e-12 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0938 | 1.0938 | 1.0938 | 0.0 | 81.75 Neigh | 0.085808 | 0.085808 | 0.085808 | 0.0 | 6.41 Comm | 0.041667 | 0.041667 | 0.041667 | 0.0 | 3.11 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.02 Modify | 0.0010872 | 0.0010872 | 0.0010872 | 0.0 | 0.08 Other | | 0.1154 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 Neighbor list builds = 148 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 : 543247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543247 -410.22396 -410.22396 206.08584 -207.15752 91.675884 733.73915 -410.22396 0 543300 -410.22655 -410.22655 -5.3254861 -14.68196 -6.9258608 5.6313627 -410.22655 0 543400 -410.22662 -410.22662 2.6935722 1.0521706 9.1633528 -2.1348067 -410.22662 0 543500 -410.22662 -410.22662 0.62452117 1.0563897 1.0074653 -0.19029154 -410.22662 0 543600 -410.22662 -410.22662 0.058165611 -0.069340393 0.026570095 0.21726713 -410.22662 0 543700 -410.22662 -410.22662 -0.017008836 -0.046028176 0.015104018 -0.020102351 -410.22662 0 543747 -410.22662 -410.22662 0.014251412 -0.0096470589 0.050355148 0.0020461462 -410.22662 0 Loop time of 0.653248 on 1 procs for 500 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.223959232 -410.226622312 -410.226622312 Force two-norm initial, final = 0.689464 4.59014e-05 Force max component initial, final = 0.628271 4.31204e-05 Final line search alpha, max atom move = 1 4.31204e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52613 | 0.52613 | 0.52613 | 0.0 | 80.54 Neigh | 0.050655 | 0.050655 | 0.050655 | 0.0 | 7.75 Comm | 0.020739 | 0.020739 | 0.020739 | 0.0 | 3.17 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.08 Other | | 0.05506 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22760 ave 22760 max 22760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22760 Ave neighs/atom = 196.207 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 : 543747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543747 -410.15871 -410.15871 230.04372 -285.25761 122.3746 853.01419 -410.15871 0 543800 -410.16194 -410.16194 66.514156 1.3885912 4.3169077 193.83697 -410.16194 0 543900 -410.16213 -410.16213 4.5155305 -3.4391356 -6.5751097 23.560837 -410.16213 0 544000 -410.16214 -410.16214 2.7266168 1.1661285 0.82934561 6.1843762 -410.16214 0 544100 -410.16214 -410.16214 0.40142627 0.41640228 0.44236611 0.34551043 -410.16214 0 544200 -410.16214 -410.16214 -0.28289057 -0.41577742 0.76906551 -1.2019598 -410.16214 0 544292 -410.16214 -410.16214 -0.038414113 -0.027227456 -0.067789177 -0.020225707 -410.16214 0 Loop time of 0.84447 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 = -410.158705829 -410.162143798 -410.162143798 Force two-norm initial, final = 0.811751 7.34025e-05 Force max component initial, final = 0.730531 5.80599e-05 Final line search alpha, max atom move = 1 5.80599e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56934 | 0.56934 | 0.56934 | 0.0 | 67.42 Neigh | 0.18359 | 0.18359 | 0.18359 | 0.0 | 21.74 Comm | 0.03183 | 0.03183 | 0.03183 | 0.0 | 3.77 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.07 Other | | 0.05903 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22652 ave 22652 max 22652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22652 Ave neighs/atom = 195.276 Neighbor list builds = 333 Dangerous builds = 284 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544292 -410.12576 -410.12576 169.19971 66.997535 -74.064748 514.66634 -410.12576 0 544300 -410.12652 -410.12652 26.141709 39.609134 44.457025 -5.6410328 -410.12652 0 544400 -410.12681 -410.12681 -0.84587132 0.20126338 -0.89813314 -1.8407442 -410.12681 0 544500 -410.12682 -410.12682 -0.10336517 -0.23055771 -0.099402884 0.019865083 -410.12682 0 544600 -410.12682 -410.12682 -0.0413101 -0.060275129 -0.034788336 -0.028866836 -410.12682 0 544677 -410.12682 -410.12682 -0.029127849 -0.022795165 -0.034298521 -0.030289861 -410.12682 0 Loop time of 0.485172 on 1 procs for 385 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.125760613 -410.126816285 -410.126816285 Force two-norm initial, final = 0.466103 5.41857e-05 Force max component initial, final = 0.440862 2.93866e-05 Final line search alpha, max atom move = 1 2.93866e-05 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40939 | 0.40939 | 0.40939 | 0.0 | 84.38 Neigh | 0.018283 | 0.018283 | 0.018283 | 0.0 | 3.77 Comm | 0.014581 | 0.014581 | 0.014581 | 0.0 | 3.01 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.08 Other | | 0.04243 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22784 ave 22784 max 22784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22784 Ave neighs/atom = 196.414 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 : 544677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544677 -410.05319 -410.05319 227.96335 -311.02018 63.529455 931.38078 -410.05319 0 544700 -410.05672 -410.05672 89.473374 8.4764287 36.393129 223.55056 -410.05672 0 544800 -410.05705 -410.05705 -11.952025 12.282712 -4.1217365 -44.01705 -410.05705 0 544900 -410.05705 -410.05705 0.031401947 -0.48071047 1.5763882 -1.0014719 -410.05705 0 545000 -410.05705 -410.05705 -0.38229998 -0.25262748 -0.56083451 -0.33343795 -410.05705 0 545100 -410.05705 -410.05705 0.014087072 0.0034546886 0.024827578 0.013978951 -410.05705 0 545194 -410.05705 -410.05705 0.0010211203 2.8037697e-05 0.0013085725 0.0017267506 -410.05705 0 Loop time of 0.686179 on 1 procs for 517 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.053193547 -410.05704991 -410.05704991 Force two-norm initial, final = 0.879374 2.13053e-06 Force max component initial, final = 0.797934 1.47907e-06 Final line search alpha, max atom move = 1 1.47907e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56155 | 0.56155 | 0.56155 | 0.0 | 81.84 Neigh | 0.043904 | 0.043904 | 0.043904 | 0.0 | 6.40 Comm | 0.021259 | 0.021259 | 0.021259 | 0.0 | 3.10 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.09 Other | | 0.05877 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22964 ave 22964 max 22964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22964 Ave neighs/atom = 197.966 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 : 545194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545194 -409.98709 -409.98709 198.75621 -322.66591 37.630755 881.30379 -409.98709 0 545200 -409.98961 -409.98961 113.237 -19.350547 80.864645 278.1969 -409.98961 0 545300 -409.99046 -409.99046 -1.1573472 12.593918 -6.9567526 -9.1092074 -409.99046 0 545400 -409.99047 -409.99047 -0.55827658 -0.49957333 -0.34382136 -0.83143504 -409.99047 0 545500 -409.99047 -409.99047 0.070172283 0.13026945 0.14989776 -0.069650361 -409.99047 0 545600 -409.99047 -409.99047 0.13521284 0.090849905 0.13223527 0.18255336 -409.99047 0 545700 -409.99047 -409.99047 0.03279092 0.037617486 0.027477507 0.033277767 -409.99047 0 545800 -409.99047 -409.99047 0.0041672757 0.00053719861 0.0067665732 0.0051980554 -409.99047 0 545900 -409.99047 -409.99047 -0.015799054 -0.015508095 -0.015818973 -0.016070095 -409.99047 0 546000 -409.99047 -409.99047 -0.004572598 0.0027811566 -0.0076277624 -0.0088711882 -409.99047 0 546100 -409.99047 -409.99047 -0.0014401903 -0.001651481 2.1052674e-05 -0.0026901424 -409.99047 0 546200 -409.99047 -409.99047 -0.00043494169 -0.00055021758 -0.0004373035 -0.000317304 -409.99047 0 546300 -409.99047 -409.99047 2.6784098e-06 -3.1939543e-06 -3.2311094e-06 1.4460293e-05 -409.99047 0 546400 -409.99047 -409.99047 -1.1109161e-09 -9.8120014e-09 2.2887754e-09 4.1904777e-09 -409.99047 0 546433 -409.99047 -409.99047 4.0975153e-09 1.0547539e-09 2.9244879e-09 8.3133042e-09 -409.99047 0 Loop time of 1.52462 on 1 procs for 1239 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.987088072 -409.990471875 -409.990471875 Force two-norm initial, final = 0.838378 8.15598e-12 Force max component initial, final = 0.755187 7.12238e-12 Final line search alpha, max atom move = 1 7.12238e-12 Iterations, force evaluations = 1239 2478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3078 | 1.3078 | 1.3078 | 0.0 | 85.78 Neigh | 0.036683 | 0.036683 | 0.036683 | 0.0 | 2.41 Comm | 0.044379 | 0.044379 | 0.044379 | 0.0 | 2.91 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.02 Modify | 0.001332 | 0.001332 | 0.001332 | 0.0 | 0.09 Other | | 0.1341 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22908 ave 22908 max 22908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22908 Ave neighs/atom = 197.483 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 : 546433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546433 -409.92781 -409.92781 137.76131 -342.96588 -3.4468832 759.69668 -409.92781 0 546500 -409.93033 -409.93033 -4.5419698 36.90688 -43.019034 -7.5137555 -409.93033 0 546600 -409.93037 -409.93037 -0.69016135 2.2354637 -0.84206859 -3.4638792 -409.93037 0 546700 -409.93037 -409.93037 2.7955229 1.0790313 2.8407213 4.466816 -409.93037 0 546800 -409.93037 -409.93037 0.23210169 0.45008433 -0.14042334 0.38664409 -409.93037 0 546900 -409.93037 -409.93037 0.11407543 0.14017058 -0.057902644 0.25995836 -409.93037 0 547000 -409.93037 -409.93037 0.0018340951 0.0055660488 -0.0030848984 0.0030211348 -409.93037 0 547100 -409.93037 -409.93037 0.012715189 0.0014440948 0.024007277 0.012694194 -409.93037 0 547200 -409.93037 -409.93037 2.3790735e-05 0.001582544 -0.0021562975 0.00064512574 -409.93037 0 547300 -409.93037 -409.93037 7.7117245e-08 -2.2141281e-07 -2.9936845e-06 3.4464491e-06 -409.93037 0 547400 -409.93037 -409.93037 6.1867371e-09 1.5369813e-09 8.7947113e-09 8.2285188e-09 -409.93037 0 547485 -409.93037 -409.93037 3.4490376e-10 1.0725703e-10 1.9880684e-09 -1.0606141e-09 -409.93037 0 Loop time of 1.27553 on 1 procs for 1052 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.92781113 -409.930368192 -409.930368192 Force two-norm initial, final = 0.743419 2.24487e-12 Force max component initial, final = 0.651104 1.70403e-12 Final line search alpha, max atom move = 1 1.70403e-12 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0894 | 1.0894 | 1.0894 | 0.0 | 85.41 Neigh | 0.035726 | 0.035726 | 0.035726 | 0.0 | 2.80 Comm | 0.037393 | 0.037393 | 0.037393 | 0.0 | 2.93 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.02 Modify | 0.0010927 | 0.0010927 | 0.0010927 | 0.0 | 0.09 Other | | 0.1117 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 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 : 547485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547485 -409.87685 -409.87685 94.650449 -297.44696 -29.770508 611.16882 -409.87685 0 547500 -409.87842 -409.87842 -162.78385 -59.562976 -100.95918 -327.82941 -409.87842 0 547600 -409.87861 -409.87861 -13.715141 -22.97302 -9.7202514 -8.4521503 -409.87861 0 547700 -409.87862 -409.87862 -5.757609 -5.6708127 -8.5902929 -3.0117215 -409.87862 0 547800 -409.87862 -409.87862 1.304459 1.0935579 0.46417848 2.3556408 -409.87862 0 547900 -409.87862 -409.87862 -0.079071677 0.033440299 -0.25169268 -0.018962654 -409.87862 0 548000 -409.87862 -409.87862 -0.030355261 0.099988125 -0.11737055 -0.073683362 -409.87862 0 548100 -409.87862 -409.87862 -0.081845593 -0.080153715 0.00063577648 -0.16601884 -409.87862 0 548200 -409.87862 -409.87862 -0.01313588 0.12059945 -0.029973023 -0.13003407 -409.87862 0 548300 -409.87862 -409.87862 0.00091609284 -0.0084116368 -0.017414831 0.028574746 -409.87862 0 548400 -409.87862 -409.87862 -0.00069291147 -0.00078272437 -0.00019851651 -0.0010974935 -409.87862 0 548500 -409.87862 -409.87862 3.5659427e-05 9.5481302e-05 3.7730305e-05 -2.6233327e-05 -409.87862 0 548600 -409.87862 -409.87862 -1.8872993e-07 -2.0278207e-06 1.5128749e-06 -5.124404e-08 -409.87862 0 548700 -409.87862 -409.87862 9.54653e-09 1.4213103e-08 9.2076261e-09 5.2188607e-09 -409.87862 0 548765 -409.87862 -409.87862 6.4712155e-10 1.2746397e-09 -9.4946785e-09 1.0161403e-08 -409.87862 0 Loop time of 1.59897 on 1 procs for 1280 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.876854548 -409.878616955 -409.878616955 Force two-norm initial, final = 0.608096 1.23368e-11 Force max component initial, final = 0.523879 8.70877e-12 Final line search alpha, max atom move = 1 8.70877e-12 Iterations, force evaluations = 1280 2560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3597 | 1.3597 | 1.3597 | 0.0 | 85.04 Neigh | 0.050437 | 0.050437 | 0.050437 | 0.0 | 3.15 Comm | 0.046968 | 0.046968 | 0.046968 | 0.0 | 2.94 Output | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.02 Modify | 0.0013447 | 0.0013447 | 0.0013447 | 0.0 | 0.08 Other | | 0.1402 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22884 ave 22884 max 22884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22884 Ave neighs/atom = 197.276 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 : 548765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548765 -409.83591 -409.83591 57.173379 -241.65869 -45.468779 458.64761 -409.83591 0 548800 -409.83693 -409.83693 4.8439751 18.670425 5.5633144 -9.7018138 -409.83693 0 548900 -409.83698 -409.83698 -3.4917846 -3.4906935 -2.860735 -4.1239253 -409.83698 0 549000 -409.83698 -409.83698 -1.3382219 -1.391833 -0.76810281 -1.8547299 -409.83698 0 549100 -409.83698 -409.83698 -1.0440169 -0.82217572 -0.7378632 -1.5720119 -409.83698 0 549200 -409.83698 -409.83698 0.11820986 0.78957059 0.018221552 -0.45316256 -409.83698 0 549300 -409.83698 -409.83698 -0.012035974 -0.13491935 0.15437199 -0.055560565 -409.83698 0 549306 -409.83698 -409.83698 -0.0059735649 0.021354205 -0.0092072004 -0.030067699 -409.83698 0 Loop time of 0.692921 on 1 procs for 541 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.835912747 -409.836982161 -409.836982161 Force two-norm initial, final = 0.466058 4.96093e-05 Force max component initial, final = 0.393184 2.5773e-05 Final line search alpha, max atom move = 1 2.5773e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58924 | 0.58924 | 0.58924 | 0.0 | 85.04 Neigh | 0.022012 | 0.022012 | 0.022012 | 0.0 | 3.18 Comm | 0.020275 | 0.020275 | 0.020275 | 0.0 | 2.93 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.08 Other | | 0.06068 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22900 ave 22900 max 22900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22900 Ave neighs/atom = 197.414 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 : 549306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549306 -409.80629 -409.80629 18.704017 -177.73134 -61.727826 295.57121 -409.80629 0 549400 -409.80679 -409.80679 -1.0613036 0.0085371819 -2.1974277 -0.99502037 -409.80679 0 549500 -409.80679 -409.80679 -0.82131451 -1.2298666 -0.26462178 -0.96945519 -409.80679 0 549600 -409.80679 -409.80679 -0.044317313 0.17426692 0.092404063 -0.39962292 -409.80679 0 549700 -409.80679 -409.80679 -0.084123956 -0.16445967 0.15237245 -0.24028465 -409.80679 0 549763 -409.80679 -409.80679 0.00068481309 -0.00029025747 -0.0015354947 0.0038801914 -409.80679 0 Loop time of 0.566105 on 1 procs for 457 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.806290387 -409.806788717 -409.806788717 Force two-norm initial, final = 0.314844 5.14776e-06 Force max component initial, final = 0.253405 3.32633e-06 Final line search alpha, max atom move = 1 3.32633e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47862 | 0.47862 | 0.47862 | 0.0 | 84.55 Neigh | 0.021066 | 0.021066 | 0.021066 | 0.0 | 3.72 Comm | 0.016775 | 0.016775 | 0.016775 | 0.0 | 2.96 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.08 Other | | 0.04909 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22988 ave 22988 max 22988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22988 Ave neighs/atom = 198.172 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549763 -409.78862 -409.78862 10.983842 -89.724689 -50.244153 172.92037 -409.78862 0 549800 -409.78879 -409.78879 1.8759259 2.6044501 -1.2412194 4.264547 -409.78879 0 549900 -409.78879 -409.78879 0.20146716 0.45876027 0.11731822 0.028322978 -409.78879 0 550000 -409.78879 -409.78879 -0.11992705 0.0056556363 -0.034923687 -0.33051309 -409.78879 0 550100 -409.78879 -409.78879 -0.0057749124 -0.044790785 0.029629871 -0.0021638228 -409.78879 0 550200 -409.78879 -409.78879 1.3525884e-06 6.1400017e-06 1.2658401e-05 -1.4740638e-05 -409.78879 0 550300 -409.78879 -409.78879 5.3431739e-08 4.2677199e-08 7.7455061e-08 4.0162955e-08 -409.78879 0 Loop time of 0.649399 on 1 procs for 537 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.788617609 -409.788792024 -409.788792024 Force two-norm initial, final = 0.181318 3.08264e-10 Force max component initial, final = 0.148257 6.64106e-11 Final line search alpha, max atom move = 1 6.64106e-11 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55876 | 0.55876 | 0.55876 | 0.0 | 86.04 Neigh | 0.013526 | 0.013526 | 0.013526 | 0.0 | 2.08 Comm | 0.018898 | 0.018898 | 0.018898 | 0.0 | 2.91 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.08 Other | | 0.05754 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22964 ave 22964 max 22964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22964 Ave neighs/atom = 197.966 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 : 550300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550300 -409.78329 -409.78329 -2.0378509 -2.3380753 -44.360488 40.585011 -409.78329 0 550400 -409.78331 -409.78331 -1.6491907 -0.67358319 -2.1102996 -2.1636892 -409.78331 0 550500 -409.78331 -409.78331 -0.15465393 -0.068999758 -0.31723355 -0.077728488 -409.78331 0 550600 -409.78331 -409.78331 -0.052177231 -0.074536196 -0.098230525 0.016235027 -409.78331 0 550607 -409.78331 -409.78331 0.03252732 -0.032716256 0.13314869 -0.0028504744 -409.78331 0 Loop time of 0.377905 on 1 procs for 307 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.783293859 -409.783311676 -409.783311676 Force two-norm initial, final = 0.0547145 0.000120103 Force max component initial, final = 0.0380345 0.000114165 Final line search alpha, max atom move = 1 0.000114165 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32906 | 0.32906 | 0.32906 | 0.0 | 87.07 Neigh | 0.0037978 | 0.0037978 | 0.0037978 | 0.0 | 1.00 Comm | 0.010763 | 0.010763 | 0.010763 | 0.0 | 2.85 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.09 Other | | 0.03389 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22964 ave 22964 max 22964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22964 Ave neighs/atom = 197.966 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550607 -409.79042 -409.79042 -14.56787 85.27702 -38.450811 -90.529818 -409.79042 0 550700 -409.79046 -409.79046 -0.42528099 0.050264635 -1.2600866 -0.066020987 -409.79046 0 550800 -409.79046 -409.79046 -0.1117362 0.091020021 -0.18337231 -0.24285631 -409.79046 0 550865 -409.79046 -409.79046 0.021799238 0.065450321 -0.011254591 0.011201984 -409.79046 0 Loop time of 0.33189 on 1 procs for 258 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.790416877 -409.790463779 -409.790463779 Force two-norm initial, final = 0.114862 7.29886e-05 Force max component initial, final = 0.0776201 5.61125e-05 Final line search alpha, max atom move = 1 5.61125e-05 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28697 | 0.28697 | 0.28697 | 0.0 | 86.47 Neigh | 0.0049379 | 0.0049379 | 0.0049379 | 0.0 | 1.49 Comm | 0.0094764 | 0.0094764 | 0.0094764 | 0.0 | 2.86 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.09 Other | | 0.03015 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22940 ave 22940 max 22940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22940 Ave neighs/atom = 197.759 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550865 -409.8099 -409.8099 -25.298355 172.83682 -32.508446 -216.22344 -409.8099 0 550900 -409.81015 -409.81015 -1.7212171 -18.840159 9.8722173 3.8042904 -409.81015 0 551000 -409.81016 -409.81016 0.47749683 3.9901964 0.70811714 -3.2658231 -409.81016 0 551100 -409.81016 -409.81016 -0.87651351 -1.2938723 -0.89862691 -0.43704132 -409.81016 0 551200 -409.81016 -409.81016 0.080098928 0.19390189 0.19118922 -0.14479433 -409.81016 0 551300 -409.81016 -409.81016 -0.058933289 -0.0025222757 -0.026084014 -0.14819358 -409.81016 0 551400 -409.81016 -409.81016 -0.0041751276 -0.0020961688 -0.0080519777 -0.0023772361 -409.81016 0 551500 -409.81016 -409.81016 -9.9860148e-05 6.0199086e-05 -0.00018793622 -0.00017184331 -409.81016 0 551600 -409.81016 -409.81016 -1.1392864e-07 4.6271093e-05 4.4298994e-05 -9.0911873e-05 -409.81016 0 551700 -409.81016 -409.81016 -1.3286766e-08 -4.5526921e-09 -1.7825323e-08 -1.7482284e-08 -409.81016 0 551762 -409.81016 -409.81016 6.6889877e-10 1.8415312e-09 8.6049333e-11 7.9115794e-11 -409.81016 0 Loop time of 1.11863 on 1 procs for 897 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.809904374 -409.81015994 -409.81015994 Force two-norm initial, final = 0.247483 1.95069e-12 Force max component initial, final = 0.185386 1.57866e-12 Final line search alpha, max atom move = 1 1.57866e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97348 | 0.97348 | 0.97348 | 0.0 | 87.02 Neigh | 0.011365 | 0.011365 | 0.011365 | 0.0 | 1.02 Comm | 0.031842 | 0.031842 | 0.031842 | 0.0 | 2.85 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.00098038 | 0.00098038 | 0.00098038 | 0.0 | 0.09 Other | | 0.1008 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22936 ave 22936 max 22936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22936 Ave neighs/atom = 197.724 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 : 551762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551762 -409.84147 -409.84147 -32.647051 259.67156 -25.503366 -332.10935 -409.84147 0 551800 -409.84206 -409.84206 -10.526649 7.0580774 -13.824358 -24.813665 -409.84206 0 551900 -409.84209 -409.84209 -2.4340745 -1.2397622 4.3651646 -10.427626 -409.84209 0 552000 -409.84209 -409.84209 -0.33884133 -0.63945378 -0.48927846 0.11220824 -409.84209 0 552100 -409.84209 -409.84209 0.38263909 0.59961314 0.6621116 -0.11380747 -409.84209 0 552200 -409.84209 -409.84209 0.071969937 0.15378675 0.041772655 0.020350403 -409.84209 0 552300 -409.84209 -409.84209 0.00095788967 0.0011707001 0.0011975791 0.00050538983 -409.84209 0 552400 -409.84209 -409.84209 7.7312187e-06 2.5676931e-05 -9.095382e-06 6.6121067e-06 -409.84209 0 552500 -409.84209 -409.84209 8.7090584e-08 3.4740322e-08 1.1721885e-07 1.0931257e-07 -409.84209 0 552600 -409.84209 -409.84209 1.4120814e-08 1.0728531e-09 2.3437513e-08 1.7852075e-08 -409.84209 0 552635 -409.84209 -409.84209 -1.0785669e-08 -1.3320818e-08 -8.3076878e-09 -1.0728501e-08 -409.84209 0 Loop time of 1.10572 on 1 procs for 873 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.841465794 -409.842088451 -409.842088451 Force two-norm initial, final = 0.375781 1.68237e-11 Force max component initial, final = 0.284734 1.1418e-11 Final line search alpha, max atom move = 1 1.1418e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9456 | 0.9456 | 0.9456 | 0.0 | 85.52 Neigh | 0.029305 | 0.029305 | 0.029305 | 0.0 | 2.65 Comm | 0.032327 | 0.032327 | 0.032327 | 0.0 | 2.92 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00097489 | 0.00097489 | 0.00097489 | 0.0 | 0.09 Other | | 0.09733 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22936 ave 22936 max 22936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22936 Ave neighs/atom = 197.724 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 : 552635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552635 -409.88454 -409.88454 -34.588288 346.01183 -16.891536 -432.88516 -409.88454 0 552700 -409.88564 -409.88564 -5.56651 -15.720523 0.54195768 -1.5209648 -409.88564 0 552800 -409.88565 -409.88565 0.63289114 0.14621903 0.77688043 0.97557394 -409.88565 0 552900 -409.88565 -409.88565 0.22300587 0.17263199 0.034694002 0.46169162 -409.88565 0 553000 -409.88565 -409.88565 0.031376825 0.028276765 0.033814906 0.032038804 -409.88565 0 553100 -409.88565 -409.88565 -0.0065042321 -0.0074716642 -0.0036089833 -0.0084320489 -409.88565 0 553200 -409.88565 -409.88565 -5.4440287e-06 7.1000729e-06 -2.8943672e-05 5.5115133e-06 -409.88565 0 553238 -409.88565 -409.88565 -1.61707e-05 0.00012566713 -0.00014578394 -2.8395293e-05 -409.88565 0 Loop time of 0.750317 on 1 procs for 603 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.884541281 -409.885650943 -409.885650943 Force two-norm initial, final = 0.4937 1.68478e-07 Force max component initial, final = 0.371113 1.24982e-07 Final line search alpha, max atom move = 1 1.24982e-07 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63632 | 0.63632 | 0.63632 | 0.0 | 84.81 Neigh | 0.026051 | 0.026051 | 0.026051 | 0.0 | 3.47 Comm | 0.022076 | 0.022076 | 0.022076 | 0.0 | 2.94 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.09 Other | | 0.06507 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22936 ave 22936 max 22936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22936 Ave neighs/atom = 197.724 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 : 553238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553238 -409.93799 -409.93799 -57.075696 394.52719 -12.880264 -552.87401 -409.93799 0 553300 -409.93971 -409.93971 -5.1011641 -2.2651389 -6.0487046 -6.9896489 -409.93971 0 553400 -409.93973 -409.93973 0.0036601426 0.010923587 -0.60650087 0.60655771 -409.93973 0 553500 -409.93973 -409.93973 -0.022664855 0.10576029 0.52676305 -0.70051791 -409.93973 0 553600 -409.93973 -409.93973 -0.01204325 0.007870331 -0.025039939 -0.018960142 -409.93973 0 553700 -409.93973 -409.93973 5.0014525e-05 -0.0002728967 0.00023913188 0.0001838084 -409.93973 0 553712 -409.93973 -409.93973 -1.852395e-05 6.1600191e-05 -0.00015269607 3.5524028e-05 -409.93973 0 Loop time of 0.605039 on 1 procs for 474 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.937992653 -409.939728398 -409.939728398 Force two-norm initial, final = 0.605173 1.45557e-07 Force max component initial, final = 0.473946 1.30897e-07 Final line search alpha, max atom move = 1 1.30897e-07 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50703 | 0.50703 | 0.50703 | 0.0 | 83.80 Neigh | 0.027254 | 0.027254 | 0.027254 | 0.0 | 4.50 Comm | 0.01818 | 0.01818 | 0.01818 | 0.0 | 3.00 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.09 Other | | 0.05196 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22960 ave 22960 max 22960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22960 Ave neighs/atom = 197.931 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 : 553712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553712 -409.99977 -409.99977 -91.042154 407.78495 -14.109018 -666.80239 -409.99977 0 553800 -410.00218 -410.00218 -14.182279 -18.484214 -14.715432 -9.3471893 -410.00218 0 553900 -410.00218 -410.00218 2.3434464 1.3056809 1.688949 4.0357092 -410.00218 0 554000 -410.00219 -410.00219 -0.67477203 -1.1547131 -0.18476447 -0.68483851 -410.00219 0 554100 -410.00219 -410.00219 0.28442651 0.40847872 0.14382138 0.30097944 -410.00219 0 554200 -410.00219 -410.00219 -0.0082746362 0.027334796 0.012505106 -0.06466381 -410.00219 0 554300 -410.00219 -410.00219 -0.020759695 -0.00011257858 -0.0451731 -0.016993405 -410.00219 0 554400 -410.00219 -410.00219 -0.0054105283 0.0073844533 0.020442864 -0.044058903 -410.00219 0 554500 -410.00219 -410.00219 -8.6870386e-06 1.0488609e-05 -2.1574036e-05 -1.4975689e-05 -410.00219 0 554592 -410.00219 -410.00219 -6.2686078e-06 -7.2324512e-06 -5.5184012e-06 -6.0549711e-06 -410.00219 0 Loop time of 1.12552 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 = -409.999771997 -410.002187473 -410.002187473 Force two-norm initial, final = 0.696908 9.43994e-09 Force max component initial, final = 0.571558 6.19683e-09 Final line search alpha, max atom move = 1 6.19683e-09 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96889 | 0.96889 | 0.96889 | 0.0 | 86.08 Neigh | 0.023052 | 0.023052 | 0.023052 | 0.0 | 2.05 Comm | 0.032522 | 0.032522 | 0.032522 | 0.0 | 2.89 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.02 Modify | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 0.09 Other | | 0.09982 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22972 ave 22972 max 22972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22972 Ave neighs/atom = 198.034 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 : 554592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554592 -410.06663 -410.06663 -147.36811 349.87138 -30.4308 -761.54492 -410.06663 0 554600 -410.06896 -410.06896 92.102092 -23.35829 223.91147 75.753097 -410.06896 0 554700 -410.06972 -410.06972 4.8675752 3.0226163 -2.7197918 14.299901 -410.06972 0 554800 -410.06972 -410.06972 0.16992 -0.64424133 0.53452615 0.61947517 -410.06972 0 554900 -410.06972 -410.06972 0.13047557 0.28281291 -0.1119726 0.22058639 -410.06972 0 555000 -410.06972 -410.06972 0.54214004 1.2055345 -0.034123566 0.45500922 -410.06972 0 555100 -410.06972 -410.06972 0.027895037 0.070524807 -0.0049215894 0.018081893 -410.06972 0 555200 -410.06972 -410.06972 0.0012136408 0.00049557769 0.0017650043 0.0013803404 -410.06972 0 555300 -410.06972 -410.06972 -1.1157587e-07 -4.4002839e-05 4.1114729e-05 2.5533827e-06 -410.06972 0 555361 -410.06972 -410.06972 6.1396183e-10 3.2740587e-09 -6.1273168e-09 4.6951436e-09 -410.06972 0 Loop time of 0.979361 on 1 procs for 769 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.066629867 -410.069721797 -410.069721797 Force two-norm initial, final = 0.749817 4.46207e-11 Force max component initial, final = 0.652691 9.19878e-12 Final line search alpha, max atom move = 1 9.19878e-12 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82311 | 0.82311 | 0.82311 | 0.0 | 84.05 Neigh | 0.040692 | 0.040692 | 0.040692 | 0.0 | 4.15 Comm | 0.029259 | 0.029259 | 0.029259 | 0.0 | 2.99 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.09 Other | | 0.08527 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22757 ave 22757 max 22757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22757 Ave neighs/atom = 196.181 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 : 555361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555361 -410.13589 -410.13589 -182.39187 305.11417 -35.80114 -816.48865 -410.13589 0 555400 -410.13927 -410.13927 -71.886172 -165.70805 22.093241 -72.043709 -410.13927 0 555500 -410.13942 -410.13942 3.2498558 6.6362161 6.9121871 -3.7988359 -410.13942 0 555600 -410.13942 -410.13942 -0.55834374 -1.6193221 -0.88015979 0.82445066 -410.13942 0 555700 -410.13942 -410.13942 0.12687728 0.073278461 0.19467682 0.11267654 -410.13942 0 555800 -410.13942 -410.13942 0.0038326629 0.0042053772 0.010220634 -0.0029280223 -410.13942 0 555900 -410.13942 -410.13942 1.8100204e-05 0.00028382784 -0.00011861827 -0.00011090895 -410.13942 0 556000 -410.13942 -410.13942 -1.0682617e-08 1.4797343e-08 -9.3589138e-09 -3.7486281e-08 -410.13942 0 556007 -410.13942 -410.13942 -9.7711484e-09 -4.5245175e-08 1.8770504e-10 1.5744025e-08 -410.13942 0 Loop time of 0.821625 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 = -410.135887611 -410.139418026 -410.139418026 Force two-norm initial, final = 0.780558 1.2789e-10 Force max component initial, final = 0.699665 3.87532e-11 Final line search alpha, max atom move = 1 3.87532e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68748 | 0.68748 | 0.68748 | 0.0 | 83.67 Neigh | 0.037252 | 0.037252 | 0.037252 | 0.0 | 4.53 Comm | 0.025134 | 0.025134 | 0.025134 | 0.0 | 3.06 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.08 Other | | 0.07089 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22741 ave 22741 max 22741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22741 Ave neighs/atom = 196.043 Neighbor list builds = 69 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556007 -410.20497 -410.20497 -224.33236 212.05039 -54.247893 -830.79959 -410.20497 0 556100 -410.20854 -410.20854 16.630451 26.18872 12.202379 11.500256 -410.20854 0 556200 -410.20855 -410.20855 0.5520357 -0.22609689 0.64223765 1.2399663 -410.20855 0 556300 -410.20855 -410.20855 -0.076530975 -0.27362363 -0.3180987 0.3621294 -410.20855 0 556400 -410.20855 -410.20855 0.029702421 0.029882362 0.18248402 -0.12325912 -410.20855 0 556500 -410.20855 -410.20855 0.028957085 0.049256804 0.0018122987 0.035802153 -410.20855 0 556600 -410.20855 -410.20855 -0.0014141731 -0.00074478258 -0.0051042836 0.0016065469 -410.20855 0 556700 -410.20855 -410.20855 -2.3738611e-05 -2.4948531e-05 -3.2107949e-05 -1.4159351e-05 -410.20855 0 556800 -410.20855 -410.20855 2.3735204e-08 -6.9750133e-08 7.6237325e-08 6.4718422e-08 -410.20855 0 556900 -410.20855 -410.20855 -1.7959625e-09 -1.7338338e-09 -2.526463e-09 -1.1275907e-09 -410.20855 0 556967 -410.20855 -410.20855 -3.9922425e-09 -1.6206368e-09 -2.6642613e-09 -7.6918294e-09 -410.20855 0 Loop time of 1.26786 on 1 procs for 960 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.204972857 -410.208547416 -410.208547416 Force two-norm initial, final = 0.769623 7.29538e-12 Force max component initial, final = 0.711785 6.59093e-12 Final line search alpha, max atom move = 1 6.59093e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0752 | 1.0752 | 1.0752 | 0.0 | 84.80 Neigh | 0.042214 | 0.042214 | 0.042214 | 0.0 | 3.33 Comm | 0.037317 | 0.037317 | 0.037317 | 0.0 | 2.94 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.001111 | 0.001111 | 0.001111 | 0.0 | 0.09 Other | | 0.1118 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22776 ave 22776 max 22776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22776 Ave neighs/atom = 196.345 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556967 -410.26925 -410.26925 -245.14972 78.276419 -25.734721 -787.99087 -410.26925 0 557000 -410.27214 -410.27214 1.5820197 35.247735 -1.4518035 -29.049872 -410.27214 0 557100 -410.27234 -410.27234 -15.201295 -22.183904 -18.421157 -4.9988222 -410.27234 0 557200 -410.27235 -410.27235 -0.52767197 -0.2521532 -0.37705748 -0.95380524 -410.27235 0 557300 -410.27235 -410.27235 0.62084613 -0.4854549 0.56109482 1.7868985 -410.27235 0 557400 -410.27235 -410.27235 -0.31298803 -0.37753847 -0.38321327 -0.17821234 -410.27235 0 557454 -410.27235 -410.27235 0.053701447 0.032371963 0.052505138 0.076227241 -410.27235 0 Loop time of 0.759574 on 1 procs for 487 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.269252627 -410.272353205 -410.272353205 Force two-norm initial, final = 0.709839 9.29112e-05 Force max component initial, final = 0.674951 6.53001e-05 Final line search alpha, max atom move = 1 6.53001e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52593 | 0.52593 | 0.52593 | 0.0 | 69.24 Neigh | 0.15058 | 0.15058 | 0.15058 | 0.0 | 19.82 Comm | 0.027582 | 0.027582 | 0.027582 | 0.0 | 3.63 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.07 Other | | 0.05482 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22784 ave 22784 max 22784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22784 Ave neighs/atom = 196.414 Neighbor list builds = 258 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557454 -410.32248 -410.32248 -232.27018 0.33894512 5.1428848 -702.29238 -410.32248 0 557500 -410.32456 -410.32456 -34.811567 -45.890467 -44.968208 -13.576026 -410.32456 0 557600 -410.32467 -410.32467 -15.111138 -21.583607 -18.157043 -5.592764 -410.32467 0 557700 -410.32468 -410.32468 2.2804388 3.2098606 3.1851114 0.44634452 -410.32468 0 557800 -410.32468 -410.32468 -0.78492748 -0.75854908 -2.3446267 0.74839329 -410.32468 0 557900 -410.32468 -410.32468 0.14380055 -0.081590756 0.00064342894 0.51234899 -410.32468 0 558000 -410.32468 -410.32468 -0.0069380885 -0.019292446 -0.0028845363 0.0013627169 -410.32468 0 558100 -410.32468 -410.32468 -0.006794806 0.00032160256 -0.032850368 0.012144348 -410.32468 0 558200 -410.32468 -410.32468 -7.0226557e-05 0.00015405742 -7.3333024e-05 -0.00029140407 -410.32468 0 558295 -410.32468 -410.32468 1.1063171e-05 0.00016917875 -5.7214981e-05 -7.8774253e-05 -410.32468 0 Loop time of 1.1922 on 1 procs for 841 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.322476567 -410.324677997 -410.324677997 Force two-norm initial, final = 0.625425 1.67552e-07 Force max component initial, final = 0.601406 1.44833e-07 Final line search alpha, max atom move = 1 1.44833e-07 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89317 | 0.89317 | 0.89317 | 0.0 | 74.92 Neigh | 0.16536 | 0.16536 | 0.16536 | 0.0 | 13.87 Comm | 0.040413 | 0.040413 | 0.040413 | 0.0 | 3.39 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.00094295 | 0.00094295 | 0.00094295 | 0.0 | 0.08 Other | | 0.09211 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 Neighbor list builds = 292 Dangerous builds = 247 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558295 -410.35889 -410.35889 -188.66906 -107.50972 39.165112 -497.66257 -410.35889 0 558300 -410.35955 -410.35955 -152.83089 164.25001 -318.64477 -304.0979 -410.35955 0 558400 -410.35992 -410.35992 -1.2204777 -2.2808369 -0.51038653 -0.87020955 -410.35992 0 558500 -410.35992 -410.35992 1.3335715 1.1888628 2.8949722 -0.083120435 -410.35992 0 558600 -410.35992 -410.35992 0.55564908 0.78724228 0.68034336 0.19936161 -410.35992 0 558700 -410.35992 -410.35992 0.057167666 0.099616159 0.11591175 -0.044024909 -410.35992 0 558800 -410.35992 -410.35992 -0.022839614 -0.0065169817 -0.057617528 -0.0043843323 -410.35992 0 558900 -410.35992 -410.35992 -0.00050722317 0.00026250879 -0.00075959666 -0.0010245816 -410.35992 0 559000 -410.35992 -410.35992 -4.5751327e-07 7.8639241e-06 -5.0884449e-06 -4.148019e-06 -410.35992 0 559100 -410.35992 -410.35992 -1.805649e-08 7.2906093e-07 -2.5449698e-07 -5.2873342e-07 -410.35992 0 559200 -410.35992 -410.35992 2.5252517e-10 -4.4045177e-10 5.1162714e-09 -3.9182441e-09 -410.35992 0 559288 -410.35992 -410.35992 8.6771442e-10 1.8049556e-09 1.1260768e-09 -3.2788913e-10 -410.35992 0 Loop time of 1.24533 on 1 procs for 993 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.358888098 -410.35991976 -410.35991976 Force two-norm initial, final = 0.452442 2.16872e-12 Force max component initial, final = 0.426086 1.54513e-12 Final line search alpha, max atom move = 1 1.54513e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0702 | 1.0702 | 1.0702 | 0.0 | 85.94 Neigh | 0.027043 | 0.027043 | 0.027043 | 0.0 | 2.17 Comm | 0.036075 | 0.036075 | 0.036075 | 0.0 | 2.90 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.0010867 | 0.0010867 | 0.0010867 | 0.0 | 0.09 Other | | 0.1107 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 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 : 559288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559288 -410.37388 -410.37388 -109.61709 -196.09669 82.011807 -214.76638 -410.37388 0 559300 -410.37403 -410.37403 -3.1885242 14.11856 4.2274442 -27.911577 -410.37403 0 559400 -410.37407 -410.37407 3.1704434 3.9867269 5.5756552 -0.051051926 -410.37407 0 559500 -410.37408 -410.37408 3.8519916 4.6863864 2.3376546 4.5319338 -410.37408 0 559600 -410.37408 -410.37408 1.8143507 1.9735833 2.4252045 1.0442644 -410.37408 0 559700 -410.37408 -410.37408 -0.55325696 -0.30299435 -1.8989483 0.54217176 -410.37408 0 559800 -410.37408 -410.37408 0.10109881 -0.023086015 0.084480661 0.24190178 -410.37408 0 559900 -410.37408 -410.37408 0.1501806 0.0051781271 0.20069294 0.24467075 -410.37408 0 560000 -410.37408 -410.37408 0.0029032079 -0.00013096728 0.0071638344 0.0016767567 -410.37408 0 560100 -410.37408 -410.37408 0.010979787 0.0085444727 0.0015556438 0.022839244 -410.37408 0 560200 -410.37408 -410.37408 0.0050787803 0.0042354025 0.0011575708 0.0098433676 -410.37408 0 560300 -410.37408 -410.37408 0.00013944226 0.00010132566 -6.7875151e-05 0.00038487627 -410.37408 0 560400 -410.37408 -410.37408 2.577385e-06 -8.5353791e-07 3.0262784e-06 5.5594146e-06 -410.37408 0 560441 -410.37408 -410.37408 -3.2860086e-07 -1.8143829e-06 -1.2085801e-06 2.0371605e-06 -410.37408 0 Loop time of 1.45996 on 1 procs for 1153 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.373882458 -410.374079439 -410.374079439 Force two-norm initial, final = 0.263086 2.87277e-09 Force max component initial, final = 0.183851 1.74392e-09 Final line search alpha, max atom move = 1 1.74392e-09 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2635 | 1.2635 | 1.2635 | 0.0 | 86.54 Neigh | 0.024511 | 0.024511 | 0.024511 | 0.0 | 1.68 Comm | 0.04138 | 0.04138 | 0.04138 | 0.0 | 2.83 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.02 Modify | 0.0012794 | 0.0012794 | 0.0012794 | 0.0 | 0.09 Other | | 0.1291 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22792 ave 22792 max 22792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22792 Ave neighs/atom = 196.483 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 : 560441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560441 -410.36465 -410.36465 -12.598932 -247.86371 125.3193 84.747616 -410.36465 0 560500 -410.36478 -410.36478 -0.99923817 6.8784292 -7.9455945 -1.9305492 -410.36478 0 560600 -410.36478 -410.36478 0.75590699 -1.0265322 1.5746243 1.7196288 -410.36478 0 560700 -410.36478 -410.36478 -0.039335304 -0.23760086 -0.098311255 0.2179062 -410.36478 0 560800 -410.36478 -410.36478 -0.017606586 -0.0039349682 -0.042904511 -0.00598028 -410.36478 0 560900 -410.36478 -410.36478 -0.0017184956 0.00058042388 -0.0017862165 -0.003949694 -410.36478 0 561000 -410.36478 -410.36478 -0.0048227815 -0.00064605966 -0.0070971932 -0.0067250916 -410.36478 0 561100 -410.36478 -410.36478 1.8838454e-05 2.9839795e-05 3.4732712e-05 -8.0571447e-06 -410.36478 0 561200 -410.36478 -410.36478 2.3194206e-06 5.0913022e-07 4.0176649e-06 2.4314667e-06 -410.36478 0 561298 -410.36478 -410.36478 -1.9406063e-08 7.9436371e-10 -2.1078669e-08 -3.7933882e-08 -410.36478 0 Loop time of 1.06198 on 1 procs for 857 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 = -410.364647938 -410.364777261 -410.364777261 Force two-norm initial, final = 0.252152 4.12701e-11 Force max component initial, final = 0.212168 3.24692e-11 Final line search alpha, max atom move = 1 3.24692e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92213 | 0.92213 | 0.92213 | 0.0 | 86.83 Neigh | 0.013504 | 0.013504 | 0.013504 | 0.0 | 1.27 Comm | 0.030499 | 0.030499 | 0.030499 | 0.0 | 2.87 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.09 Other | | 0.09477 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561298 -410.33366 -410.33366 89.489818 -246.97957 152.8489 362.60012 -410.33366 0 561300 -410.33373 -410.33373 36.648824 60.115942 63.821313 -13.990784 -410.33373 0 561400 -410.33439 -410.33439 6.6445054 -2.5712269 -12.272221 34.776964 -410.33439 0 561500 -410.33441 -410.33441 4.9747512 0.058439453 -2.7722013 17.638015 -410.33441 0 561600 -410.33442 -410.33442 1.4766282 0.74089361 0.41757898 3.2714121 -410.33442 0 561700 -410.33442 -410.33442 0.83466929 1.3777286 1.7897275 -0.66344826 -410.33442 0 561800 -410.33442 -410.33442 0.073435196 0.059648058 0.012007842 0.14864969 -410.33442 0 561900 -410.33442 -410.33442 0.018773476 0.049178275 -0.0093814389 0.016523591 -410.33442 0 562000 -410.33442 -410.33442 -0.0070022033 -0.0055714119 -0.0059682993 -0.0094668987 -410.33442 0 562100 -410.33442 -410.33442 -0.00047502304 0.0032258414 -0.0018742464 -0.0027766641 -410.33442 0 562160 -410.33442 -410.33442 0.0028293381 0.00043581116 0.0049073876 0.0031448156 -410.33442 0 Loop time of 1.2726 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 = -410.333656411 -410.334418021 -410.334418021 Force two-norm initial, final = 0.412576 5.27692e-06 Force max component initial, final = 0.31038 4.20035e-06 Final line search alpha, max atom move = 1 4.20035e-06 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95183 | 0.95183 | 0.95183 | 0.0 | 74.79 Neigh | 0.17642 | 0.17642 | 0.17642 | 0.0 | 13.86 Comm | 0.043199 | 0.043199 | 0.043199 | 0.0 | 3.39 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.02 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.08 Other | | 0.09995 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22756 ave 22756 max 22756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22756 Ave neighs/atom = 196.172 Neighbor list builds = 298 Dangerous builds = 243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562160 -410.28694 -410.28694 175.70249 -248.35022 191.76191 583.69578 -410.28694 0 562200 -410.28854 -410.28854 -37.20943 -21.047021 -2.3928428 -88.188425 -410.28854 0 562300 -410.28862 -410.28862 -8.3161979 -4.0181542 1.5037715 -22.434211 -410.28862 0 562400 -410.28863 -410.28863 -3.9126724 -2.15773 0.060970346 -9.6412576 -410.28863 0 562500 -410.28864 -410.28864 -3.398679 -2.0265576 -0.44513275 -7.7243465 -410.28864 0 562600 -410.28864 -410.28864 0.88720489 1.0190656 1.4753874 0.16716168 -410.28864 0 562700 -410.28864 -410.28864 0.63428391 0.74043435 1.1522133 0.010204088 -410.28864 0 562800 -410.28864 -410.28864 0.3197896 0.37560141 0.56484491 0.018922485 -410.28864 0 562900 -410.28864 -410.28864 0.22050863 0.12207711 0.0036564231 0.53579235 -410.28864 0 563000 -410.28864 -410.28864 0.21040219 0.23776065 0.35280865 0.040637262 -410.28864 0 563100 -410.28864 -410.28864 0.024371818 0.050122951 0.084217555 -0.061225052 -410.28864 0 563110 -410.28864 -410.28864 0.029342912 -0.012326845 0.087230072 0.013125508 -410.28864 0 Loop time of 1.4346 on 1 procs for 950 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.286937992 -410.28864034 -410.28864034 Force two-norm initial, final = 0.590775 8.56523e-05 Force max component initial, final = 0.49967 7.46712e-05 Final line search alpha, max atom move = 1 7.46712e-05 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.036 | 1.036 | 1.036 | 0.0 | 72.21 Neigh | 0.23902 | 0.23902 | 0.23902 | 0.0 | 16.66 Comm | 0.050618 | 0.050618 | 0.050618 | 0.0 | 3.53 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.02 Modify | 0.0010605 | 0.0010605 | 0.0010605 | 0.0 | 0.07 Other | | 0.1077 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22656 ave 22656 max 22656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22656 Ave neighs/atom = 195.31 Neighbor list builds = 414 Dangerous builds = 382 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563110 -410.23095 -410.23095 206.67567 -326.53575 226.97414 719.58863 -410.23095 0 563200 -410.23336 -410.23336 -15.113343 -17.550651 -27.171063 -0.61831488 -410.23336 0 563300 -410.23339 -410.23339 -23.984516 -26.881049 -44.371914 -0.70058502 -410.23339 0 563400 -410.23339 -410.23339 -2.1895912 -2.6526479 -4.565328 0.6492024 -410.23339 0 563500 -410.23339 -410.23339 -1.0915925 -1.1761786 -1.7848948 -0.31370402 -410.23339 0 563600 -410.23339 -410.23339 -0.97171305 -1.132991 -1.8821611 0.10001286 -410.23339 0 563700 -410.23339 -410.23339 -0.49745293 -0.53681152 -0.81669847 -0.1388488 -410.23339 0 563800 -410.23339 -410.23339 -0.27677342 -0.31720505 -0.51821459 0.0050993779 -410.23339 0 563900 -410.23339 -410.23339 -0.40902024 -0.30634272 -0.218546 -0.702172 -410.23339 0 564000 -410.23339 -410.23339 0.01038024 0.0088137862 0.0090367897 0.013290144 -410.23339 0 564100 -410.23339 -410.23339 -0.0007178548 0.0011330019 -0.00013911471 -0.0031474516 -410.23339 0 564200 -410.23339 -410.23339 6.3462308e-08 3.6522191e-05 -3.7525188e-05 1.1933841e-06 -410.23339 0 564300 -410.23339 -410.23339 1.0328359e-06 1.6537259e-06 3.2898059e-07 1.1158011e-06 -410.23339 0 564400 -410.23339 -410.23339 -3.4762661e-08 -8.3965882e-08 1.4453457e-09 -2.1767447e-08 -410.23339 0 564500 -410.23339 -410.23339 3.0794607e-10 -7.3406339e-11 5.4086205e-10 4.5638249e-10 -410.23339 0 564559 -410.23339 -410.23339 -7.7854971e-09 -1.0727987e-08 -3.9746035e-09 -8.6539012e-09 -410.23339 0 Loop time of 1.95145 on 1 procs for 1449 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.230950508 -410.233393082 -410.233393082 Force two-norm initial, final = 0.730763 1.23703e-11 Force max component initial, final = 0.616077 9.18911e-12 Final line search alpha, max atom move = 1 9.18911e-12 Iterations, force evaluations = 1449 2898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5577 | 1.5577 | 1.5577 | 0.0 | 79.82 Neigh | 0.172 | 0.172 | 0.172 | 0.0 | 8.81 Comm | 0.06147 | 0.06147 | 0.06147 | 0.0 | 3.15 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.01 Modify | 0.0015714 | 0.0015714 | 0.0015714 | 0.0 | 0.08 Other | | 0.1585 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22868 ave 22868 max 22868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22868 Ave neighs/atom = 197.138 Neighbor list builds = 312 Dangerous builds = 273 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564559 -410.17157 -410.17157 244.13663 -307.9492 248.15989 792.1992 -410.17157 0 564600 -410.17431 -410.17431 21.966726 24.005659 34.519298 7.375222 -410.17431 0 564700 -410.17439 -410.17439 4.6290295 -1.8073825 -0.67000211 16.364473 -410.17439 0 564800 -410.1744 -410.1744 2.1326116 0.86993262 0.33549248 5.1924098 -410.1744 0 564900 -410.1744 -410.1744 1.1387941 0.2796338 -0.23107064 3.367819 -410.1744 0 565000 -410.1744 -410.1744 1.0952342 1.4800273 1.9154652 -0.10978981 -410.1744 0 565100 -410.1744 -410.1744 0.83818391 1.1093469 1.3772971 0.027907733 -410.1744 0 565200 -410.1744 -410.1744 0.53900975 0.61887778 0.73402229 0.26412917 -410.1744 0 565300 -410.1744 -410.1744 -0.01452789 -0.0080069942 -0.0085092694 -0.027067406 -410.1744 0 565400 -410.1744 -410.1744 0.035283555 0.013940781 0.044845334 0.047064551 -410.1744 0 565500 -410.1744 -410.1744 0.0024525304 -0.084872423 0.023575896 0.068654118 -410.1744 0 565600 -410.1744 -410.1744 1.3627126e-05 2.1785625e-05 -3.9370649e-05 5.8466403e-05 -410.1744 0 565700 -410.1744 -410.1744 7.4765162e-07 1.8854186e-06 -1.1296397e-06 1.487176e-06 -410.1744 0 565800 -410.1744 -410.1744 9.9369205e-09 8.9374375e-08 -1.3825211e-07 7.8688501e-08 -410.1744 0 565900 -410.1744 -410.1744 -2.557129e-09 9.8838521e-09 -1.4422019e-08 -3.1332205e-09 -410.1744 0 566000 -410.1744 -410.1744 -1.2318648e-11 4.1808708e-09 4.760678e-11 -4.2654335e-09 -410.1744 0 566021 -410.1744 -410.1744 4.1538954e-09 -5.3529486e-10 2.1711787e-08 -8.7148055e-09 -410.1744 0 Loop time of 1.93055 on 1 procs for 1462 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.171574774 -410.174399654 -410.174399654 Force two-norm initial, final = 0.786703 2.04723e-11 Force max component initial, final = 0.678345 1.8592e-11 Final line search alpha, max atom move = 1 1.8592e-11 Iterations, force evaluations = 1462 2924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6044 | 1.6044 | 1.6044 | 0.0 | 83.10 Neigh | 0.10319 | 0.10319 | 0.10319 | 0.0 | 5.34 Comm | 0.057722 | 0.057722 | 0.057722 | 0.0 | 2.99 Output | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.02 Modify | 0.0015843 | 0.0015843 | 0.0015843 | 0.0 | 0.08 Other | | 0.1634 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22856 ave 22856 max 22856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22856 Ave neighs/atom = 197.034 Neighbor list builds = 174 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 : 566021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566021 -410.11444 -410.11444 251.85444 -260.17525 218.99144 796.74712 -410.11444 0 566100 -410.11715 -410.11715 13.835098 25.400427 -11.546116 27.650981 -410.11715 0 566200 -410.11715 -410.11715 0.5141908 0.87303334 1.5550523 -0.88551321 -410.11715 0 566300 -410.11715 -410.11715 -0.011710202 -0.44379418 -0.46154297 0.87020655 -410.11715 0 566400 -410.11715 -410.11715 0.054792473 0.11483891 0.088724103 -0.039185597 -410.11715 0 566500 -410.11715 -410.11715 0.010748639 0.024189673 0.0010068775 0.0070493653 -410.11715 0 566507 -410.11715 -410.11715 -0.00023636262 -0.00012286516 -0.00070992377 0.00012370107 -410.11715 0 Loop time of 0.633306 on 1 procs for 486 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 = -410.114439019 -410.117152576 -410.117152576 Force two-norm initial, final = 0.769557 1.32279e-06 Force max component initial, final = 0.682376 6.08063e-07 Final line search alpha, max atom move = 1 6.08063e-07 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52497 | 0.52497 | 0.52497 | 0.0 | 82.89 Neigh | 0.034936 | 0.034936 | 0.034936 | 0.0 | 5.52 Comm | 0.019104 | 0.019104 | 0.019104 | 0.0 | 3.02 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.08 Other | | 0.05367 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22852 ave 22852 max 22852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22852 Ave neighs/atom = 197 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 : 566507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566507 -410.0634 -410.0634 201.57099 -278.0187 146.73578 735.99589 -410.0634 0 566600 -410.06559 -410.06559 -9.3728443 -11.583903 -7.4820872 -9.0525427 -410.06559 0 566700 -410.0656 -410.0656 0.030312187 -0.71798804 -2.0244018 2.8333264 -410.0656 0 566800 -410.0656 -410.0656 0.30118634 -0.75172799 1.4291986 0.22608846 -410.0656 0 566900 -410.0656 -410.0656 -0.021823114 -0.029464347 -0.014803186 -0.021201808 -410.0656 0 567000 -410.0656 -410.0656 0.021079495 0.026449158 0.03560814 0.0011811866 -410.0656 0 567100 -410.0656 -410.0656 0.0061390717 0.0076908132 0.0090283828 0.001698019 -410.0656 0 567200 -410.0656 -410.0656 0.00021587603 8.3368012e-05 -7.7956425e-05 0.0006422165 -410.0656 0 567300 -410.0656 -410.0656 2.3706382e-08 -8.2237087e-08 1.3833664e-07 1.5019591e-08 -410.0656 0 567400 -410.0656 -410.0656 -1.0965415e-08 -1.9195914e-08 -6.8877535e-09 -6.8125761e-09 -410.0656 0 567413 -410.0656 -410.0656 3.5782397e-10 6.774901e-09 -2.4641082e-09 -3.2373209e-09 -410.0656 0 Loop time of 1.17664 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 = -410.063399014 -410.065598343 -410.065598343 Force two-norm initial, final = 0.709028 6.90979e-12 Force max component initial, final = 0.630487 5.8061e-12 Final line search alpha, max atom move = 1 5.8061e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98235 | 0.98235 | 0.98235 | 0.0 | 83.49 Neigh | 0.05591 | 0.05591 | 0.05591 | 0.0 | 4.75 Comm | 0.035466 | 0.035466 | 0.035466 | 0.0 | 3.01 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.02 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.08 Other | | 0.1017 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22844 ave 22844 max 22844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22844 Ave neighs/atom = 196.931 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 : 567413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567413 -410.02107 -410.02107 156.44816 -248.77774 106.50212 611.62009 -410.02107 0 567500 -410.02258 -410.02258 0.95375456 -3.2618223 -1.1049326 7.2280185 -410.02258 0 567600 -410.02259 -410.02259 0.23224094 0.03663539 0.37039933 0.2896881 -410.02259 0 567700 -410.02259 -410.02259 0.018581641 0.030294988 0.011338232 0.014111703 -410.02259 0 567800 -410.02259 -410.02259 0.070578608 0.10743878 0.019394577 0.084902462 -410.02259 0 567871 -410.02259 -410.02259 -0.00075532717 0.0004403431 -0.00232779 -0.00037853463 -410.02259 0 Loop time of 0.573502 on 1 procs for 458 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.021068026 -410.022587598 -410.022587598 Force two-norm initial, final = 0.592288 2.39685e-06 Force max component initial, final = 0.524041 1.99461e-06 Final line search alpha, max atom move = 1 1.99461e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48013 | 0.48013 | 0.48013 | 0.0 | 83.72 Neigh | 0.027225 | 0.027225 | 0.027225 | 0.0 | 4.75 Comm | 0.017112 | 0.017112 | 0.017112 | 0.0 | 2.98 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.08 Other | | 0.04849 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22844 ave 22844 max 22844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22844 Ave neighs/atom = 196.931 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 : 567871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567871 -409.98843 -409.98843 95.661989 -198.65945 53.262727 432.38269 -409.98843 0 567900 -409.98921 -409.98921 -15.391424 49.365864 -67.54833 -27.991805 -409.98921 0 568000 -409.98925 -409.98925 -0.15216879 -0.013193759 0.082985699 -0.52629832 -409.98925 0 568100 -409.98925 -409.98925 0.89847528 1.6657906 2.0595238 -1.0298886 -409.98925 0 568200 -409.98925 -409.98925 -0.11706116 0.0078261727 -0.13295714 -0.2260525 -409.98925 0 568300 -409.98925 -409.98925 0.0013928951 0.0045986682 0.0029779673 -0.0033979501 -409.98925 0 568400 -409.98925 -409.98925 -7.6161093e-05 -0.00087098089 0.00091018062 -0.00026768302 -409.98925 0 568500 -409.98925 -409.98925 -1.5446152e-05 -4.1849779e-05 -2.552624e-05 2.1037562e-05 -409.98925 0 568600 -409.98925 -409.98925 1.1014953e-07 1.0553652e-07 9.5806256e-08 1.291058e-07 -409.98925 0 568700 -409.98925 -409.98925 -2.1750073e-09 -1.1904568e-08 -5.6870209e-10 5.9482487e-09 -409.98925 0 568800 -409.98925 -409.98925 4.5297677e-09 5.7298633e-09 9.1850246e-09 -1.3255848e-09 -409.98925 0 568820 -409.98925 -409.98925 3.3781684e-09 -1.5909313e-09 3.4323406e-09 8.2930958e-09 -409.98925 0 Loop time of 1.16194 on 1 procs for 949 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.988433747 -409.989251868 -409.989251868 Force two-norm initial, final = 0.425367 1.06934e-11 Force max component initial, final = 0.370525 7.10603e-12 Final line search alpha, max atom move = 1 7.10603e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0086 | 1.0086 | 1.0086 | 0.0 | 86.80 Neigh | 0.01578 | 0.01578 | 0.01578 | 0.0 | 1.36 Comm | 0.033214 | 0.033214 | 0.033214 | 0.0 | 2.86 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.02 Modify | 0.0011015 | 0.0011015 | 0.0011015 | 0.0 | 0.09 Other | | 0.1031 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22844 ave 22844 max 22844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22844 Ave neighs/atom = 196.931 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 : 568820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568820 -409.96612 -409.96612 48.695089 -128.91389 9.4689684 265.53018 -409.96612 0 568900 -409.96645 -409.96645 -1.390144 -1.6045838 -2.382435 -0.18341331 -409.96645 0 569000 -409.96646 -409.96646 -0.15762809 0.11616775 -0.23923638 -0.34981564 -409.96646 0 569100 -409.96646 -409.96646 -0.45889739 -0.63348066 -0.10319326 -0.64001826 -409.96646 0 569200 -409.96646 -409.96646 0.23184302 0.19114346 0.27598626 0.22839933 -409.96646 0 569300 -409.96646 -409.96646 -0.14127079 0.14954331 -0.14516032 -0.42819537 -409.96646 0 569400 -409.96646 -409.96646 -0.020004807 -0.029175151 0.01110307 -0.041942341 -409.96646 0 569500 -409.96646 -409.96646 -0.0053123939 -0.016303664 0.013398333 -0.013031851 -409.96646 0 569600 -409.96646 -409.96646 -1.0247789e-06 -2.9181595e-06 -3.6053225e-07 2.0435506e-07 -409.96646 0 569700 -409.96646 -409.96646 6.3225193e-08 1.153942e-07 -3.0988421e-09 7.7380224e-08 -409.96646 0 569723 -409.96646 -409.96646 7.0954014e-10 -1.0921489e-09 1.1897764e-08 -8.6769947e-09 -409.96646 0 Loop time of 1.10018 on 1 procs for 903 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.966115206 -409.966455586 -409.966455586 Force two-norm initial, final = 0.26355 2.72406e-11 Force max component initial, final = 0.227564 1.0197e-11 Final line search alpha, max atom move = 1 1.0197e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95464 | 0.95464 | 0.95464 | 0.0 | 86.77 Neigh | 0.015068 | 0.015068 | 0.015068 | 0.0 | 1.37 Comm | 0.031643 | 0.031643 | 0.031643 | 0.0 | 2.88 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.02 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.08 Other | | 0.09768 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22836 ave 22836 max 22836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22836 Ave neighs/atom = 196.862 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 : 569723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569723 -409.95513 -409.95513 11.843373 -54.413082 -18.48978 108.43298 -409.95513 0 569800 -409.9552 -409.9552 1.4285089 1.758252 1.1951917 1.3320829 -409.9552 0 569900 -409.9552 -409.9552 0.04506387 0.25146875 -0.071049233 -0.045227905 -409.9552 0 570000 -409.9552 -409.9552 0.011561189 0.016039209 0.057502516 -0.038858159 -409.9552 0 570100 -409.9552 -409.9552 0.00091741784 -0.00038819132 -0.00056517025 0.0037056151 -409.9552 0 570200 -409.9552 -409.9552 -8.5420952e-06 -0.00023570121 8.3307199e-05 0.00012676773 -409.9552 0 570300 -409.9552 -409.9552 3.5683731e-06 1.6206481e-06 5.1502492e-06 3.934222e-06 -409.9552 0 570349 -409.9552 -409.9552 -1.5510913e-07 5.1722333e-07 -8.2282438e-07 -1.5972632e-07 -409.9552 0 Loop time of 0.769153 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 = -409.955128539 -409.955197188 -409.955197188 Force two-norm initial, final = 0.110651 8.99296e-10 Force max component initial, final = 0.0929339 7.0523e-10 Final line search alpha, max atom move = 1 7.0523e-10 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67115 | 0.67115 | 0.67115 | 0.0 | 87.26 Neigh | 0.0061131 | 0.0061131 | 0.0061131 | 0.0 | 0.79 Comm | 0.021883 | 0.021883 | 0.021883 | 0.0 | 2.85 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.09 Other | | 0.0692 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22832 ave 22832 max 22832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22832 Ave neighs/atom = 196.828 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 : 570349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570349 -409.95595 -409.95595 2.0045951 42.339095 -26.014601 -10.310708 -409.95595 0 570400 -409.95596 -409.95596 -0.64970712 -1.7688755 -1.6519181 1.4716722 -409.95596 0 570500 -409.95596 -409.95596 -0.012323878 -0.0090306295 -0.0087787809 -0.019162224 -409.95596 0 570600 -409.95596 -409.95596 0.0035125009 0.0079548035 0.00023666342 0.0023460358 -409.95596 0 570700 -409.95596 -409.95596 -0.00047845222 -0.001259564 -0.0048416532 0.0046658605 -409.95596 0 570794 -409.95596 -409.95596 7.6625208e-07 6.9779762e-06 1.157064e-05 -1.624986e-05 -409.95596 0 Loop time of 0.535894 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 = -409.955952482 -409.955959473 -409.955959473 Force two-norm initial, final = 0.044841 1.98566e-08 Force max component initial, final = 0.0362879 1.39275e-08 Final line search alpha, max atom move = 1 1.39275e-08 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47181 | 0.47181 | 0.47181 | 0.0 | 88.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015195 | 0.015195 | 0.015195 | 0.0 | 2.84 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.09 Other | | 0.04832 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22820 ave 22820 max 22820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22820 Ave neighs/atom = 196.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570794 -409.96861 -409.96861 -8.7897501 137.67853 -35.662466 -128.38532 -409.96861 0 570800 -409.9687 -409.9687 -44.854021 -15.322061 -32.521722 -86.718281 -409.9687 0 570900 -409.96872 -409.96872 -0.6640543 1.8267372 -1.9160931 -1.9028069 -409.96872 0 571000 -409.96872 -409.96872 0.47939495 0.49438105 0.54192985 0.40187396 -409.96872 0 571100 -409.96872 -409.96872 -0.092910358 -0.085833913 -0.17750468 -0.015392486 -409.96872 0 571144 -409.96872 -409.96872 0.034561542 0.002188385 0.095270979 0.0062252614 -409.96872 0 Loop time of 0.422275 on 1 procs for 350 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.968613775 -409.96872146 -409.96872146 Force two-norm initial, final = 0.169542 8.3528e-05 Force max component initial, final = 0.118001 8.16569e-05 Final line search alpha, max atom move = 1 8.16569e-05 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36098 | 0.36098 | 0.36098 | 0.0 | 85.49 Neigh | 0.011626 | 0.011626 | 0.011626 | 0.0 | 2.75 Comm | 0.012377 | 0.012377 | 0.012377 | 0.0 | 2.93 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.09 Other | | 0.03685 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22824 ave 22824 max 22824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22824 Ave neighs/atom = 196.759 Neighbor list builds = 21 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 571144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571144 -409.99277 -409.99277 -14.424375 232.53355 -39.267955 -236.53872 -409.99277 0 571200 -409.99312 -409.99312 -1.2049885 -0.70643371 -0.87257001 -2.0359618 -409.99312 0 571300 -409.99312 -409.99312 -0.087438194 -0.66790435 0.063727603 0.34186216 -409.99312 0 571400 -409.99312 -409.99312 -0.029617791 -0.0125015 -0.033217047 -0.043134827 -409.99312 0 571460 -409.99312 -409.99312 0.020690653 0.016107369 -0.0015430234 0.047507613 -409.99312 0 Loop time of 0.400664 on 1 procs for 316 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.99276922 -409.993123331 -409.993123331 Force two-norm initial, final = 0.296184 4.49952e-05 Force max component initial, final = 0.202729 4.07207e-05 Final line search alpha, max atom move = 1 4.07207e-05 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33807 | 0.33807 | 0.33807 | 0.0 | 84.38 Neigh | 0.015247 | 0.015247 | 0.015247 | 0.0 | 3.81 Comm | 0.011992 | 0.011992 | 0.011992 | 0.0 | 2.99 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.10 Other | | 0.0349 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22808 ave 22808 max 22808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22808 Ave neighs/atom = 196.621 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 : 571460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571460 -410.0277 -410.0277 -14.21781 327.06457 -40.923868 -328.79413 -410.0277 0 571500 -410.02839 -410.02839 -12.287617 -13.537653 -14.752466 -8.5727328 -410.02839 0 571600 -410.02841 -410.02841 -1.6356659 -3.1241864 -2.8699123 1.0871009 -410.02841 0 571700 -410.02841 -410.02841 -0.85953589 -0.75817341 -0.54152466 -1.2789096 -410.02841 0 571800 -410.02841 -410.02841 0.015698324 -0.03385103 0.0062920104 0.074653991 -410.02841 0 571900 -410.02841 -410.02841 0.016974819 0.026254765 0.01444614 0.010223551 -410.02841 0 572000 -410.02841 -410.02841 -0.0040818144 -0.0025345583 -0.0091682623 -0.0005426227 -410.02841 0 572100 -410.02841 -410.02841 -0.0055391779 -0.0031145828 -0.0026425641 -0.010860387 -410.02841 0 572200 -410.02841 -410.02841 -0.00010205192 -3.0080511e-05 -2.3264677e-05 -0.00025281056 -410.02841 0 572300 -410.02841 -410.02841 1.1161317e-08 4.8188716e-08 -5.1509874e-08 3.680511e-08 -410.02841 0 572395 -410.02841 -410.02841 -4.1097183e-09 8.5292265e-09 -6.9165696e-09 -1.3941812e-08 -410.02841 0 Loop time of 1.15449 on 1 procs for 935 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.027704476 -410.028410924 -410.028410924 Force two-norm initial, final = 0.412989 1.53623e-11 Force max component initial, final = 0.28179 1.19502e-11 Final line search alpha, max atom move = 1 1.19502e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99679 | 0.99679 | 0.99679 | 0.0 | 86.34 Neigh | 0.018986 | 0.018986 | 0.018986 | 0.0 | 1.64 Comm | 0.033667 | 0.033667 | 0.033667 | 0.0 | 2.92 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 0.09 Other | | 0.1039 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 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 : 572395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572395 -410.072 -410.072 -36.634889 381.00631 -47.429741 -443.48123 -410.072 0 572400 -410.07287 -410.07287 168.28225 -40.057299 349.45402 195.45004 -410.07287 0 572500 -410.07317 -410.07317 6.4391298 11.751457 13.141128 -5.5751962 -410.07317 0 572600 -410.07318 -410.07318 0.25344086 0.1216424 0.20342376 0.43525641 -410.07318 0 572700 -410.07318 -410.07318 -0.18780568 -0.042611725 -0.29146351 -0.22934182 -410.07318 0 572800 -410.07318 -410.07318 -0.047425192 -0.11325517 -0.016581104 -0.0124393 -410.07318 0 572900 -410.07318 -410.07318 -0.0078706238 -0.011490869 -0.011836075 -0.0002849275 -410.07318 0 573000 -410.07318 -410.07318 -0.0049084409 -0.0095457685 -0.003162621 -0.0020169333 -410.07318 0 573100 -410.07318 -410.07318 -0.0025137842 -0.0024692462 -0.0023606207 -0.0027114857 -410.07318 0 573134 -410.07318 -410.07318 2.1715072e-07 0.00012810789 -0.00028823915 0.00016078271 -410.07318 0 Loop time of 0.932062 on 1 procs for 739 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.072003005 -410.07317548 -410.07317548 Force two-norm initial, final = 0.52049 3.1482e-07 Force max component initial, final = 0.380068 2.47032e-07 Final line search alpha, max atom move = 1 2.47032e-07 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77885 | 0.77885 | 0.77885 | 0.0 | 83.56 Neigh | 0.042892 | 0.042892 | 0.042892 | 0.0 | 4.60 Comm | 0.028567 | 0.028567 | 0.028567 | 0.0 | 3.06 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.09 Other | | 0.08075 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 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 : 573134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573134 -410.12292 -410.12292 -98.279411 349.41066 -91.433536 -552.81535 -410.12292 0 573200 -410.1246 -410.1246 1.1564874 3.6651068 24.292398 -24.488043 -410.1246 0 573300 -410.12463 -410.12463 -5.9649939 -1.2660651 0.45848912 -17.087406 -410.12463 0 573400 -410.12464 -410.12464 -4.9847449 -2.3537046 -1.4566667 -11.143863 -410.12464 0 573500 -410.12464 -410.12464 0.88165026 0.35022986 1.2200895 1.0746314 -410.12464 0 573600 -410.12465 -410.12465 0.0078820232 -0.0052793141 0.0076874403 0.021237943 -410.12465 0 573700 -410.12465 -410.12465 -0.0099732281 3.2281366e-05 0.16774292 -0.19769488 -410.12465 0 573800 -410.12465 -410.12465 -0.0048977489 -0.013457607 -0.011194028 0.0099583885 -410.12465 0 573900 -410.12465 -410.12465 0.00090334446 0.0007214706 -0.00098278358 0.0029713464 -410.12465 0 574000 -410.12465 -410.12465 0.00039384518 0.00040784062 0.00027250301 0.0005011919 -410.12465 0 574001 -410.12465 -410.12465 -2.4103662e-05 -1.1374351e-06 -0.00013997677 6.8803218e-05 -410.12465 0 Loop time of 1.19061 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 = -410.122919618 -410.124645076 -410.124645076 Force two-norm initial, final = 0.588325 1.4663e-07 Force max component initial, final = 0.473741 1.19955e-07 Final line search alpha, max atom move = 1 1.19955e-07 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91935 | 0.91935 | 0.91935 | 0.0 | 77.22 Neigh | 0.13446 | 0.13446 | 0.13446 | 0.0 | 11.29 Comm | 0.039732 | 0.039732 | 0.039732 | 0.0 | 3.34 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.08 Other | | 0.09596 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 Neighbor list builds = 244 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574001 -410.17707 -410.17707 -167.86882 294.37758 -155.08457 -642.89948 -410.17707 0 574100 -410.17928 -410.17928 31.376474 37.827044 55.123363 1.1790141 -410.17928 0 574200 -410.17933 -410.17933 10.326936 13.013124 19.481956 -1.5142717 -410.17933 0 574300 -410.17934 -410.17934 3.3489487 4.7966314 7.9100003 -2.6597856 -410.17934 0 574400 -410.17934 -410.17934 -0.74506711 -0.41263151 -0.23123642 -1.5913334 -410.17934 0 574500 -410.17934 -410.17934 -0.51858949 -0.32914148 -0.14819642 -1.0784306 -410.17934 0 574600 -410.17934 -410.17934 -0.30745936 -0.14282353 0.021929272 -0.80148382 -410.17934 0 574700 -410.17934 -410.17934 -0.25048491 -0.14229079 -0.036640616 -0.57252333 -410.17934 0 574800 -410.17934 -410.17934 -0.026857878 -0.0041368411 -0.042281367 -0.034155426 -410.17934 0 574823 -410.17934 -410.17934 -0.10288383 -0.1214813 -0.059069815 -0.12810038 -410.17934 0 Loop time of 1.25562 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 = -410.17706564 -410.17934311 -410.17934311 Force two-norm initial, final = 0.64577 0.000164002 Force max component initial, final = 0.550881 0.000109779 Final line search alpha, max atom move = 1 0.000109779 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88209 | 0.88209 | 0.88209 | 0.0 | 70.25 Neigh | 0.23264 | 0.23264 | 0.23264 | 0.0 | 18.53 Comm | 0.045587 | 0.045587 | 0.045587 | 0.0 | 3.63 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.0014892 | 0.0014892 | 0.0014892 | 0.0 | 0.12 Other | | 0.0936 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22820 ave 22820 max 22820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22820 Ave neighs/atom = 196.724 Neighbor list builds = 416 Dangerous builds = 393 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574823 -410.23219 -410.23219 -189.75763 281.86754 -177.28708 -673.85334 -410.23219 0 574900 -410.23451 -410.23451 -36.839148 -27.882109 -22.969511 -59.665826 -410.23451 0 575000 -410.23459 -410.23459 -11.7042 -6.3472774 0.18528965 -28.950613 -410.23459 0 575100 -410.23462 -410.23462 -4.6503593 -2.7216354 -0.67412656 -10.555316 -410.23462 0 575200 -410.23462 -410.23462 -1.4985382 -0.90759094 -0.13039336 -3.4576303 -410.23462 0 575300 -410.23462 -410.23462 -0.88040093 -0.57014345 -0.14725691 -1.9238024 -410.23462 0 575400 -410.23463 -410.23463 -1.7518424 -1.2047766 -0.54062244 -3.5101282 -410.23463 0 575500 -410.23463 -410.23463 -0.93901571 -0.62917804 -0.23663502 -1.9512341 -410.23463 0 575600 -410.23463 -410.23463 0.42782598 0.49644031 0.84732057 -0.060282936 -410.23463 0 575700 -410.23463 -410.23463 0.12485473 0.15639825 0.28802787 -0.069861924 -410.23463 0 575800 -410.23463 -410.23463 0.016480178 0.0051578266 -0.0086511754 0.052933883 -410.23463 0 575868 -410.23463 -410.23463 -0.0099463626 -0.040838604 0.0077047999 0.0032947166 -410.23463 0 Loop time of 1.51897 on 1 procs for 1045 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.232185559 -410.234625302 -410.234625302 Force two-norm initial, final = 0.669599 5.57976e-05 Force max component initial, final = 0.577304 3.49712e-05 Final line search alpha, max atom move = 1 3.49712e-05 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0816 | 1.0816 | 1.0816 | 0.0 | 71.21 Neigh | 0.26626 | 0.26626 | 0.26626 | 0.0 | 17.53 Comm | 0.054931 | 0.054931 | 0.054931 | 0.0 | 3.62 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.02 Modify | 0.0011191 | 0.0011191 | 0.0011191 | 0.0 | 0.07 Other | | 0.1148 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22633 ave 22633 max 22633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22633 Ave neighs/atom = 195.112 Neighbor list builds = 476 Dangerous builds = 438 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575868 -410.28418 -410.28418 -170.73738 264.45392 -157.23169 -619.43438 -410.28418 0 575900 -410.28607 -410.28607 47.667798 78.169382 114.46373 -49.629721 -410.28607 0 576000 -410.28625 -410.28625 14.046142 16.375704 22.009018 3.7537031 -410.28625 0 576100 -410.28627 -410.28627 10.528685 13.43538 18.937975 -0.7872988 -410.28627 0 576200 -410.28628 -410.28628 2.3599654 3.5283499 5.3317671 -1.7802208 -410.28628 0 576300 -410.28628 -410.28628 1.9048358 2.6889182 4.0414818 -1.0158927 -410.28628 0 576400 -410.28628 -410.28628 1.3762544 1.8698015 2.7735678 -0.51460611 -410.28628 0 576500 -410.28628 -410.28628 0.8496798 1.0505396 1.4814434 0.017056426 -410.28628 0 576600 -410.28628 -410.28628 -0.048764925 -0.017377925 -0.077680884 -0.051235966 -410.28628 0 576700 -410.28628 -410.28628 -0.0024792415 0.0046869843 -3.474677e-05 -0.012089962 -410.28628 0 576800 -410.28628 -410.28628 -0.0035984204 -0.0033987741 -0.0076553824 0.00025889524 -410.28628 0 576900 -410.28628 -410.28628 0.0011383929 0.0010298443 0.0010585661 0.0013267682 -410.28628 0 577000 -410.28628 -410.28628 6.8534224e-06 2.2381432e-05 -6.037635e-06 4.2164699e-06 -410.28628 0 577100 -410.28628 -410.28628 -3.0983086e-08 -7.7831129e-08 -9.7958456e-10 -1.4138545e-08 -410.28628 0 577135 -410.28628 -410.28628 -1.5228411e-09 1.2222271e-08 -3.5053869e-09 -1.3285408e-08 -410.28628 0 Loop time of 1.81595 on 1 procs for 1267 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.284180937 -410.286281851 -410.286281851 Force two-norm initial, final = 0.616379 2.01496e-11 Force max component initial, final = 0.530584 1.13813e-11 Final line search alpha, max atom move = 1 1.13813e-11 Iterations, force evaluations = 1267 2534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3734 | 1.3734 | 1.3734 | 0.0 | 75.63 Neigh | 0.2331 | 0.2331 | 0.2331 | 0.0 | 12.84 Comm | 0.061527 | 0.061527 | 0.061527 | 0.0 | 3.39 Output | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.02 Modify | 0.0014157 | 0.0014157 | 0.0014157 | 0.0 | 0.08 Other | | 0.1462 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22660 ave 22660 max 22660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22660 Ave neighs/atom = 195.345 Neighbor list builds = 432 Dangerous builds = 390 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577135 -410.32765 -410.32765 -139.40309 200.49585 -136.47317 -482.23194 -410.32765 0 577200 -410.32897 -410.32897 16.917231 28.683069 34.660314 -12.591692 -410.32897 0 577300 -410.329 -410.329 -0.84744431 3.3615158 4.2206351 -10.124484 -410.329 0 577400 -410.329 -410.329 0.56051052 0.95217085 1.5839084 -0.85454766 -410.329 0 577500 -410.329 -410.329 0.61606006 0.41900553 1.2313554 0.19781929 -410.329 0 577600 -410.329 -410.329 0.14797137 0.088992541 0.015841371 0.33908021 -410.329 0 577624 -410.329 -410.329 0.046308747 0.10027123 0.012264098 0.026390909 -410.329 0 Loop time of 0.696351 on 1 procs for 489 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.327653285 -410.328999025 -410.328999025 Force two-norm initial, final = 0.482827 9.96033e-05 Force max component initial, final = 0.412995 8.58458e-05 Final line search alpha, max atom move = 1 8.58458e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53123 | 0.53123 | 0.53123 | 0.0 | 76.29 Neigh | 0.084896 | 0.084896 | 0.084896 | 0.0 | 12.19 Comm | 0.023492 | 0.023492 | 0.023492 | 0.0 | 3.37 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.08 Other | | 0.05608 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22816 ave 22816 max 22816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22816 Ave neighs/atom = 196.69 Neighbor list builds = 156 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 : 577624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577624 -410.35579 -410.35579 -100.05089 150.83369 -122.41653 -328.56983 -410.35579 0 577700 -410.35636 -410.35636 9.3518877 -5.5272988 15.313511 18.269451 -410.35636 0 577800 -410.35636 -410.35636 0.044370805 0.13591523 -0.0085330658 0.0057302538 -410.35636 0 577900 -410.35636 -410.35636 -0.16067472 -0.23429975 -0.58300141 0.335277 -410.35636 0 578000 -410.35636 -410.35636 -0.0028683053 0.029289583 0.0069784569 -0.044872956 -410.35636 0 578074 -410.35636 -410.35636 0.0025887741 0.0013135046 0.013738008 -0.0072851903 -410.35636 0 Loop time of 0.578822 on 1 procs for 450 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.355786278 -410.356360536 -410.356360536 Force two-norm initial, final = 0.339072 1.44032e-05 Force max component initial, final = 0.28136 1.17642e-05 Final line search alpha, max atom move = 1 1.17642e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48679 | 0.48679 | 0.48679 | 0.0 | 84.10 Neigh | 0.022507 | 0.022507 | 0.022507 | 0.0 | 3.89 Comm | 0.017569 | 0.017569 | 0.017569 | 0.0 | 3.04 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.09 Other | | 0.05136 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 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 : 578074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578074 -410.36297 -410.36297 -68.286315 47.803288 -95.117621 -157.54461 -410.36297 0 578100 -410.36305 -410.36305 -23.754288 -22.927595 -26.28672 -22.04855 -410.36305 0 578200 -410.36306 -410.36306 -0.084532053 5.1603641 2.6393554 -8.0533156 -410.36306 0 578300 -410.36307 -410.36307 -0.2418162 -1.9185302 -1.1442345 2.3373161 -410.36307 0 578400 -410.36307 -410.36307 0.30477099 -0.55486349 1.0668257 0.40235073 -410.36307 0 578500 -410.36307 -410.36307 0.0066122085 -0.019779517 0.019068752 0.020547391 -410.36307 0 578583 -410.36307 -410.36307 0.0063730975 -0.0018097051 0.00047832208 0.020450675 -410.36307 0 Loop time of 0.614002 on 1 procs for 509 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.362970543 -410.363067323 -410.363067323 Force two-norm initial, final = 0.166057 2.8944e-05 Force max component initial, final = 0.134897 1.75109e-05 Final line search alpha, max atom move = 1 1.75109e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50737 | 0.50737 | 0.50737 | 0.0 | 82.63 Neigh | 0.03539 | 0.03539 | 0.03539 | 0.0 | 5.76 Comm | 0.018908 | 0.018908 | 0.018908 | 0.0 | 3.08 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.08 Other | | 0.05171 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 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 : 578583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578583 -410.34717 -410.34717 -10.635887 -66.853571 -61.746536 96.692444 -410.34717 0 578600 -410.34731 -410.34731 -31.980073 -28.112777 -44.319797 -23.507645 -410.34731 0 578700 -410.34732 -410.34732 -1.3495089 -1.7976816 0.084546278 -2.3353914 -410.34732 0 578800 -410.34732 -410.34732 2.2955633 3.5184902 0.93917869 2.4290209 -410.34732 0 578900 -410.34732 -410.34732 -0.013869536 -0.044636122 -0.0050623222 0.0080898369 -410.34732 0 579000 -410.34732 -410.34732 0.016709853 0.019075015 -0.0066642591 0.037718802 -410.34732 0 579100 -410.34732 -410.34732 0.0044745521 0.0082359336 0.00254821 0.0026395127 -410.34732 0 579200 -410.34732 -410.34732 0.0023253576 0.0024159105 0.0017832069 0.0027769554 -410.34732 0 579300 -410.34732 -410.34732 -0.0024008362 -0.0054837236 0.00041173319 -0.0021305181 -410.34732 0 579400 -410.34732 -410.34732 -0.00047297167 3.4761216e-05 -0.0009463226 -0.00050735362 -410.34732 0 579500 -410.34732 -410.34732 1.5875258e-06 2.2659858e-06 4.8000422e-07 2.0165874e-06 -410.34732 0 579557 -410.34732 -410.34732 1.2401252e-07 4.5296236e-07 -2.2891807e-08 -5.8032996e-08 -410.34732 0 Loop time of 1.17037 on 1 procs for 974 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.347168381 -410.347321493 -410.347321493 Force two-norm initial, final = 0.125448 5.4586e-10 Force max component initial, final = 0.0827877 3.8784e-10 Final line search alpha, max atom move = 1 3.8784e-10 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0183 | 1.0183 | 1.0183 | 0.0 | 87.00 Neigh | 0.011062 | 0.011062 | 0.011062 | 0.0 | 0.95 Comm | 0.033573 | 0.033573 | 0.033573 | 0.0 | 2.87 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.0010443 | 0.0010443 | 0.0010443 | 0.0 | 0.09 Other | | 0.1062 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579557 -410.31036 -410.31036 72.671083 -150.16194 -17.115142 385.29033 -410.31036 0 579600 -410.31124 -410.31124 -27.80803 22.164846 -35.713135 -69.875801 -410.31124 0 579700 -410.31128 -410.31128 1.2339057 0.89286938 0.88588246 1.9229653 -410.31128 0 579800 -410.31128 -410.31128 0.11829905 0.14639866 0.39466681 -0.18616833 -410.31128 0 579900 -410.31128 -410.31128 -0.012891116 -0.077227391 -0.012674038 0.051228082 -410.31128 0 580000 -410.31128 -410.31128 0.0093706361 0.0080894818 0.0081842095 0.011838217 -410.31128 0 580072 -410.31128 -410.31128 -0.0012962898 -0.0024340375 0.00089999528 -0.0023548273 -410.31128 0 Loop time of 0.659357 on 1 procs for 515 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.310355437 -410.311278897 -410.311278897 Force two-norm initial, final = 0.375426 3.02872e-06 Force max component initial, final = 0.329883 2.08444e-06 Final line search alpha, max atom move = 1 2.08444e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54715 | 0.54715 | 0.54715 | 0.0 | 82.98 Neigh | 0.033137 | 0.033137 | 0.033137 | 0.0 | 5.03 Comm | 0.020291 | 0.020291 | 0.020291 | 0.0 | 3.08 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.10 Other | | 0.05802 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 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 : 580072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580072 -410.25611 -410.25611 149.20567 -213.77517 27.042249 634.34993 -410.25611 0 580100 -410.25815 -410.25815 12.054482 9.2264996 15.908989 11.027956 -410.25815 0 580200 -410.25824 -410.25824 -0.23774794 -0.55022861 1.1569011 -1.3199163 -410.25824 0 580300 -410.25824 -410.25824 -1.5038445 -1.9210893 -0.65109686 -1.9393473 -410.25824 0 580400 -410.25824 -410.25824 -0.068987292 -0.1084455 -0.035307587 -0.063208785 -410.25824 0 580500 -410.25824 -410.25824 -0.083881239 -0.047527891 -0.10623592 -0.09787991 -410.25824 0 580600 -410.25824 -410.25824 0.012578184 0.034915048 0.0056954696 -0.0028759668 -410.25824 0 580700 -410.25824 -410.25824 0.022824612 0.024878485 0.034695771 0.0088995792 -410.25824 0 580800 -410.25824 -410.25824 -0.0042132546 -0.0019334506 -0.0058855995 -0.0048207136 -410.25824 0 580900 -410.25824 -410.25824 -9.4247536e-06 -2.9657479e-05 1.0206073e-05 -8.8228541e-06 -410.25824 0 580942 -410.25824 -410.25824 -3.4018275e-06 -3.469917e-06 -3.948872e-06 -2.7866933e-06 -410.25824 0 Loop time of 1.06564 on 1 procs for 870 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.256107494 -410.258237759 -410.258237759 Force two-norm initial, final = 0.603077 5.94125e-09 Force max component initial, final = 0.543164 3.38148e-09 Final line search alpha, max atom move = 1 3.38148e-09 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92129 | 0.92129 | 0.92129 | 0.0 | 86.45 Neigh | 0.014683 | 0.014683 | 0.014683 | 0.0 | 1.38 Comm | 0.031054 | 0.031054 | 0.031054 | 0.0 | 2.91 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.00096273 | 0.00096273 | 0.00096273 | 0.0 | 0.09 Other | | 0.09744 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22772 ave 22772 max 22772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22772 Ave neighs/atom = 196.31 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 : 580942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580942 -410.191 -410.191 229.12003 -204.00592 68.956365 822.40964 -410.191 0 581000 -410.19416 -410.19416 -50.850173 -41.685889 -89.368844 -21.495786 -410.19416 0 581100 -410.19429 -410.19429 7.6847155 7.5011838 -11.239686 26.792649 -410.19429 0 581200 -410.1943 -410.1943 6.1171063 9.0165656 8.4857093 0.84904395 -410.1943 0 581300 -410.1943 -410.1943 -1.1657702 -1.46756 -0.73357186 -1.2961788 -410.1943 0 581400 -410.1943 -410.1943 0.10049584 -0.017785066 0.35505731 -0.035784717 -410.1943 0 581500 -410.1943 -410.1943 0.022065523 -0.0055037902 0.064693069 0.0070072887 -410.1943 0 581600 -410.1943 -410.1943 0.0022776928 0.0057137996 -0.00049035547 0.0016096342 -410.1943 0 581700 -410.1943 -410.1943 0.0023138442 0.0019255473 0.0063977877 -0.0013818025 -410.1943 0 581800 -410.1943 -410.1943 0.0006505496 -2.4211762e-05 0.0017595786 0.00021628193 -410.1943 0 581900 -410.1943 -410.1943 0.00015387698 -5.1778522e-05 0.00071849509 -0.00020508563 -410.1943 0 582000 -410.1943 -410.1943 9.574623e-05 9.3200991e-05 9.5395802e-05 9.8641897e-05 -410.1943 0 582100 -410.1943 -410.1943 -9.4508631e-09 1.9146105e-08 4.9529706e-09 -5.2451665e-08 -410.1943 0 582144 -410.1943 -410.1943 -1.0393917e-08 -1.1238909e-08 1.5390127e-09 -2.1481856e-08 -410.1943 0 Loop time of 1.55711 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 = -410.190998617 -410.19430225 -410.19430225 Force two-norm initial, final = 0.763911 3.1828e-11 Force max component initial, final = 0.704288 1.83937e-11 Final line search alpha, max atom move = 1 1.83937e-11 Iterations, force evaluations = 1202 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2403 | 1.2403 | 1.2403 | 0.0 | 79.65 Neigh | 0.13633 | 0.13633 | 0.13633 | 0.0 | 8.76 Comm | 0.050107 | 0.050107 | 0.050107 | 0.0 | 3.22 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.02 Modify | 0.0013113 | 0.0013113 | 0.0013113 | 0.0 | 0.08 Other | | 0.1288 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22784 ave 22784 max 22784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22784 Ave neighs/atom = 196.414 Neighbor list builds = 236 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582144 -410.1215 -410.1215 235.27504 -284.17041 83.650837 906.34469 -410.1215 0 582200 -410.12518 -410.12518 -85.970377 -84.654195 -15.730365 -157.52657 -410.12518 0 582300 -410.12532 -410.12532 -1.9390171 -2.7878989 -2.6904307 -0.33872177 -410.12532 0 582400 -410.12533 -410.12533 0.38500758 0.38331408 1.2319993 -0.46029064 -410.12533 0 582500 -410.12533 -410.12533 -0.14694665 -0.036496309 -0.24054595 -0.16379768 -410.12533 0 582600 -410.12533 -410.12533 0.0041475488 0.0060203797 0.0060652318 0.00035703489 -410.12533 0 582700 -410.12533 -410.12533 0.00030550975 9.845654e-05 -0.00016780295 0.00098587567 -410.12533 0 582800 -410.12533 -410.12533 0.0001228458 4.4364369e-06 0.0002585852 0.00010551577 -410.12533 0 582900 -410.12533 -410.12533 -4.7385028e-08 -1.9526295e-06 2.224378e-06 -4.139036e-07 -410.12533 0 583000 -410.12533 -410.12533 -1.1292736e-08 -6.2257442e-09 -1.4008241e-08 -1.3644223e-08 -410.12533 0 583031 -410.12533 -410.12533 -5.1053602e-09 -2.6939413e-09 -3.8354367e-09 -8.7867028e-09 -410.12533 0 Loop time of 1.11124 on 1 procs for 887 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.121503758 -410.125325605 -410.125325605 Force two-norm initial, final = 0.854124 1.02732e-11 Force max component initial, final = 0.776327 7.52492e-12 Final line search alpha, max atom move = 1 7.52492e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94781 | 0.94781 | 0.94781 | 0.0 | 85.29 Neigh | 0.031026 | 0.031026 | 0.031026 | 0.0 | 2.79 Comm | 0.032496 | 0.032496 | 0.032496 | 0.0 | 2.92 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.09 Other | | 0.09877 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22784 ave 22784 max 22784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22784 Ave neighs/atom = 196.414 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 : 583031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583031 -410.09143 -410.09143 120.10044 53.521782 -133.7035 440.48305 -410.09143 0 583100 -410.09227 -410.09227 -7.0370936 -14.043463 -6.224541 -0.84327684 -410.09227 0 583200 -410.09227 -410.09227 -2.101029 -1.6743782 -1.8206754 -2.8080333 -410.09227 0 583300 -410.09228 -410.09228 0.02051635 -0.31252766 0.24631876 0.12775795 -410.09228 0 583400 -410.09228 -410.09228 -0.19588498 -0.28065575 -0.28644399 -0.020555203 -410.09228 0 583500 -410.09228 -410.09228 -0.0045287929 0.0022921741 -0.001350128 -0.014528425 -410.09228 0 583536 -410.09228 -410.09228 0.0031851311 0.0024561651 0.0024506146 0.0046486135 -410.09228 0 Loop time of 0.637534 on 1 procs for 505 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.091431513 -410.092275651 -410.092275651 Force two-norm initial, final = 0.41278 5.69317e-06 Force max component initial, final = 0.377373 3.98229e-06 Final line search alpha, max atom move = 1 3.98229e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53598 | 0.53598 | 0.53598 | 0.0 | 84.07 Neigh | 0.026046 | 0.026046 | 0.026046 | 0.0 | 4.09 Comm | 0.019073 | 0.019073 | 0.019073 | 0.0 | 2.99 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.08 Other | | 0.05584 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22792 ave 22792 max 22792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22792 Ave neighs/atom = 196.483 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 : 583536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583536 -410.01538 -410.01538 211.83977 -312.46781 2.1235539 945.86355 -410.01538 0 583600 -410.01937 -410.01937 -39.417045 -35.21894 -21.042575 -61.989619 -410.01937 0 583700 -410.01943 -410.01943 8.733864 -2.3051831 -4.6780482 33.184823 -410.01943 0 583800 -410.01944 -410.01944 -0.45170375 -1.9843865 1.057697 -0.42842179 -410.01944 0 583900 -410.01944 -410.01944 0.0142019 0.060702182 -0.014924904 -0.0031715764 -410.01944 0 584000 -410.01944 -410.01944 0.010749467 0.013814956 0.0094087427 0.0090247007 -410.01944 0 584025 -410.01944 -410.01944 -0.049646899 -0.0049009125 0.015867468 -0.15990725 -410.01944 0 Loop time of 0.73461 on 1 procs for 489 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.015381854 -410.019436448 -410.019436448 Force two-norm initial, final = 0.891882 0.000138714 Force max component initial, final = 0.810437 0.000136985 Final line search alpha, max atom move = 1 0.000136985 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.534 | 0.534 | 0.534 | 0.0 | 72.69 Neigh | 0.1186 | 0.1186 | 0.1186 | 0.0 | 16.14 Comm | 0.025406 | 0.025406 | 0.025406 | 0.0 | 3.46 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.08 Other | | 0.05595 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23000 ave 23000 max 23000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23000 Ave neighs/atom = 198.276 Neighbor list builds = 202 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584025 -409.94742 -409.94742 158.24436 -355.95495 -28.823974 859.51201 -409.94742 0 584100 -409.95076 -409.95076 -3.4721965 -1.8878234 -2.8023145 -5.7264517 -409.95076 0 584200 -409.95078 -409.95078 -0.75016509 -0.34049383 -1.0981972 -0.81180423 -409.95078 0 584300 -409.95078 -409.95078 -0.34584176 -0.34610755 -0.38691555 -0.30450218 -409.95078 0 584400 -409.95078 -409.95078 0.0091500362 0.0082108956 0.011006994 0.0082322189 -409.95078 0 584500 -409.95078 -409.95078 1.0077429e-05 -0.00010127658 0.0001941628 -6.2653934e-05 -409.95078 0 584600 -409.95078 -409.95078 -1.2747789e-06 2.9816313e-05 -5.685892e-05 2.321827e-05 -409.95078 0 584644 -409.95078 -409.95078 -5.6081233e-05 -5.5603175e-05 -2.3026164e-05 -8.961436e-05 -409.95078 0 Loop time of 0.779882 on 1 procs for 619 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.947422849 -409.950781308 -409.950781308 Force two-norm initial, final = 0.832208 9.42132e-08 Force max component initial, final = 0.736599 7.67835e-08 Final line search alpha, max atom move = 1 7.67835e-08 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65534 | 0.65534 | 0.65534 | 0.0 | 84.03 Neigh | 0.032761 | 0.032761 | 0.032761 | 0.0 | 4.20 Comm | 0.023461 | 0.023461 | 0.023461 | 0.0 | 3.01 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.09 Other | | 0.0675 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23012 ave 23012 max 23012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23012 Ave neighs/atom = 198.379 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 : 584644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584644 -409.88661 -409.88661 114.28555 -346.83129 -48.941754 738.6297 -409.88661 0 584700 -409.88913 -409.88913 5.7243071 1.9281739 10.621353 4.6233946 -409.88913 0 584800 -409.88916 -409.88916 2.4260411 3.8666862 2.2368203 1.1746169 -409.88916 0 584900 -409.88916 -409.88916 1.1445687 0.72699321 1.1552088 1.5515041 -409.88916 0 585000 -409.88916 -409.88916 0.62378127 0.87656452 0.51026191 0.48451738 -409.88916 0 585100 -409.88916 -409.88916 0.057952218 0.47293545 0.18073634 -0.47981513 -409.88916 0 585200 -409.88916 -409.88916 -4.4098093e-06 -0.029299206 0.030919835 -0.0016338581 -409.88916 0 585300 -409.88916 -409.88916 0.030029536 0.01902061 0.060983064 0.010084934 -409.88916 0 585400 -409.88916 -409.88916 0.00025324266 0.00024847317 0.00037099887 0.00014025593 -409.88916 0 585500 -409.88916 -409.88916 -6.1173995e-06 -3.5824999e-05 -3.1434181e-05 4.8906981e-05 -409.88916 0 585600 -409.88916 -409.88916 1.399922e-08 5.7835451e-08 3.2242447e-08 -4.8080238e-08 -409.88916 0 585700 -409.88916 -409.88916 -1.9739749e-08 -1.2071763e-08 -9.5584602e-09 -3.7589024e-08 -409.88916 0 585765 -409.88916 -409.88916 -5.1412279e-09 -1.0728199e-08 -1.4025529e-09 -3.2929318e-09 -409.88916 0 Loop time of 1.34524 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 = -409.88660888 -409.889156364 -409.889156364 Force two-norm initial, final = 0.730886 1.07996e-11 Force max component initial, final = 0.633105 9.19875e-12 Final line search alpha, max atom move = 1 9.19875e-12 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1645 | 1.1645 | 1.1645 | 0.0 | 86.56 Neigh | 0.021163 | 0.021163 | 0.021163 | 0.0 | 1.57 Comm | 0.039212 | 0.039212 | 0.039212 | 0.0 | 2.91 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.02 Modify | 0.0012543 | 0.0012543 | 0.0012543 | 0.0 | 0.09 Other | | 0.1188 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22996 ave 22996 max 22996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22996 Ave neighs/atom = 198.241 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 : 585765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585765 -409.83478 -409.83478 83.669003 -300.25603 -53.20981 604.47285 -409.83478 0 585800 -409.83647 -409.83647 26.099939 22.009751 66.938893 -10.648827 -409.83647 0 585900 -409.83654 -409.83654 -4.445695 -4.8556669 -3.2399588 -5.2414594 -409.83654 0 586000 -409.83655 -409.83655 -0.40072707 -0.70849363 -0.59525064 0.10156307 -409.83655 0 586100 -409.83655 -409.83655 -0.14502356 -0.28571664 -0.30189724 0.15254321 -409.83655 0 586200 -409.83655 -409.83655 0.06584136 0.19221245 -0.05996625 0.06527788 -409.83655 0 586300 -409.83655 -409.83655 0.00068385656 0.0011199545 7.5990599e-05 0.00085562459 -409.83655 0 586400 -409.83655 -409.83655 0.00042491628 0.001586046 -0.00014574944 -0.00016554772 -409.83655 0 586500 -409.83655 -409.83655 -4.836007e-06 -7.8376213e-06 -6.3956723e-06 -2.7472726e-07 -409.83655 0 586600 -409.83655 -409.83655 6.3585226e-09 1.1450757e-08 -7.146863e-09 1.4771673e-08 -409.83655 0 586700 -409.83655 -409.83655 3.9354273e-09 4.2276569e-09 4.5603634e-09 3.0182616e-09 -409.83655 0 586771 -409.83655 -409.83655 3.5202374e-09 7.5449066e-10 2.0339667e-09 7.7722549e-09 -409.83655 0 Loop time of 1.215 on 1 procs for 1006 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.834780511 -409.836545495 -409.836545495 Force two-norm initial, final = 0.605957 7.06964e-12 Force max component initial, final = 0.518181 6.66168e-12 Final line search alpha, max atom move = 1 6.66168e-12 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0461 | 1.0461 | 1.0461 | 0.0 | 86.10 Neigh | 0.025682 | 0.025682 | 0.025682 | 0.0 | 2.11 Comm | 0.035016 | 0.035016 | 0.035016 | 0.0 | 2.88 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.02 Modify | 0.0010562 | 0.0010562 | 0.0010562 | 0.0 | 0.09 Other | | 0.1069 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22988 ave 22988 max 22988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22988 Ave neighs/atom = 198.172 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 : 586771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586771 -409.79354 -409.79354 47.159204 -244.7528 -63.086817 449.31723 -409.79354 0 586800 -409.79453 -409.79453 12.726006 32.949064 -5.201973 10.430928 -409.79453 0 586900 -409.79459 -409.79459 0.31469002 1.6138155 -0.22920112 -0.44054436 -409.79459 0 587000 -409.79459 -409.79459 0.28944363 0.33033319 0.28289728 0.25510042 -409.79459 0 587100 -409.79459 -409.79459 -0.042910586 -0.098203228 -0.029984873 -0.00054365734 -409.79459 0 587200 -409.79459 -409.79459 0.0021727512 0.0053756216 0.012118323 -0.01097569 -409.79459 0 587300 -409.79459 -409.79459 0.00043002703 0.00063353005 0.00039805768 0.00025849336 -409.79459 0 587400 -409.79459 -409.79459 3.1648314e-06 5.8601639e-06 2.5145841e-06 1.1197463e-06 -409.79459 0 587500 -409.79459 -409.79459 -1.838586e-09 2.6743778e-07 -2.2610713e-07 -4.6846409e-08 -409.79459 0 587600 -409.79459 -409.79459 4.2293561e-08 2.0728095e-08 8.3003615e-08 2.3148974e-08 -409.79459 0 587642 -409.79459 -409.79459 4.2267641e-10 -2.6072305e-09 -1.87366e-09 5.7489197e-09 -409.79459 0 Loop time of 1.08915 on 1 procs for 871 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.793544395 -409.794589234 -409.794589234 Force two-norm initial, final = 0.46226 6.0197e-12 Force max component initial, final = 0.385214 4.92812e-12 Final line search alpha, max atom move = 1 4.92812e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94329 | 0.94329 | 0.94329 | 0.0 | 86.61 Neigh | 0.015452 | 0.015452 | 0.015452 | 0.0 | 1.42 Comm | 0.031013 | 0.031013 | 0.031013 | 0.0 | 2.85 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.02 Modify | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.09 Other | | 0.09821 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22984 ave 22984 max 22984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22984 Ave neighs/atom = 198.138 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 : 587642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587642 -409.76393 -409.76393 26.878068 -169.57172 -59.787117 309.99304 -409.76393 0 587700 -409.76444 -409.76444 31.529845 27.655293 28.974682 37.959559 -409.76444 0 587800 -409.76445 -409.76445 1.133915 0.74019611 -0.047895979 2.7094449 -409.76445 0 587900 -409.76445 -409.76445 0.028648271 -0.04880402 0.10527992 0.029468919 -409.76445 0 588000 -409.76445 -409.76445 -0.0054972039 -0.0035769153 -0.0071750575 -0.0057396391 -409.76445 0 Loop time of 0.45869 on 1 procs for 358 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.763931863 -409.764448888 -409.764448888 Force two-norm initial, final = 0.321895 8.58043e-06 Force max component initial, final = 0.265786 6.15216e-06 Final line search alpha, max atom move = 1 6.15216e-06 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38527 | 0.38527 | 0.38527 | 0.0 | 83.99 Neigh | 0.019308 | 0.019308 | 0.019308 | 0.0 | 4.21 Comm | 0.01369 | 0.01369 | 0.01369 | 0.0 | 2.98 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.09 Other | | 0.03994 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22976 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 198.069 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 : 588000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588000 -409.74649 -409.74649 13.61939 -84.825879 -51.236606 176.92065 -409.74649 0 588100 -409.74667 -409.74667 -1.2475506 -0.92954041 -1.601814 -1.2112973 -409.74667 0 588200 -409.74667 -409.74667 0.35843374 0.82177692 0.4291607 -0.1756364 -409.74667 0 588300 -409.74667 -409.74667 0.31929137 0.64360758 -0.18390761 0.49817414 -409.74667 0 588400 -409.74667 -409.74667 0.0051386439 -0.025981113 0.030161414 0.011235631 -409.74667 0 588500 -409.74667 -409.74667 0.00088985686 -0.0035197942 0.0038935894 0.0022957754 -409.74667 0 588507 -409.74667 -409.74667 8.3271613e-06 0.0010545142 0.00080661527 -0.001836148 -409.74667 0 Loop time of 0.618978 on 1 procs for 507 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.746491906 -409.746667811 -409.746667811 Force two-norm initial, final = 0.182722 2.33665e-06 Force max component initial, final = 0.151698 1.57429e-06 Final line search alpha, max atom move = 1 1.57429e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53269 | 0.53269 | 0.53269 | 0.0 | 86.06 Neigh | 0.013361 | 0.013361 | 0.013361 | 0.0 | 2.16 Comm | 0.017852 | 0.017852 | 0.017852 | 0.0 | 2.88 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.09 Other | | 0.05441 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22964 ave 22964 max 22964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22964 Ave neighs/atom = 197.966 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 : 588507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588507 -409.74151 -409.74151 -0.56968034 0.77958699 -43.458174 40.969546 -409.74151 0 588600 -409.74153 -409.74153 -0.44858033 0.28938663 -0.83597712 -0.79915049 -409.74153 0 588700 -409.74153 -409.74153 0.50037579 0.53899446 0.2422801 0.71985282 -409.74153 0 588800 -409.74153 -409.74153 0.16727605 0.45663044 -0.0031432861 0.048340986 -409.74153 0 588900 -409.74153 -409.74153 0.064529725 0.060990263 0.019469172 0.11312974 -409.74153 0 589000 -409.74153 -409.74153 0.0091385068 0.010679375 0.010759576 0.0059765693 -409.74153 0 589100 -409.74153 -409.74153 -0.00026492952 -0.0002804228 -0.0002095033 -0.00030486246 -409.74153 0 589200 -409.74153 -409.74153 3.0347002e-07 3.3806283e-07 8.9258776e-07 -3.2024053e-07 -409.74153 0 589240 -409.74153 -409.74153 -1.2803743e-08 4.5644971e-07 -3.0350794e-07 -1.91353e-07 -409.74153 0 Loop time of 0.889601 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 = energy tolerance Energy initial, next-to-last, final = -409.741512521 -409.741529914 -409.741529914 Force two-norm initial, final = 0.0542729 5.47058e-10 Force max component initial, final = 0.0372635 3.91382e-10 Final line search alpha, max atom move = 1 3.91382e-10 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78063 | 0.78063 | 0.78063 | 0.0 | 87.75 Neigh | 0.0026212 | 0.0026212 | 0.0026212 | 0.0 | 0.29 Comm | 0.025127 | 0.025127 | 0.025127 | 0.0 | 2.82 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.09 Other | | 0.08028 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22952 ave 22952 max 22952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22952 Ave neighs/atom = 197.862 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 : 589240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589240 -409.74908 -409.74908 -14.258976 86.656686 -35.90067 -93.532945 -409.74908 0 589300 -409.74913 -409.74913 2.1435215 0.051858506 4.3683072 2.0103987 -409.74913 0 589400 -409.74913 -409.74913 0.00208621 0.51822813 -0.40247985 -0.10948965 -409.74913 0 589500 -409.74913 -409.74913 -0.19136614 0.6685118 -0.41493295 -0.82767726 -409.74913 0 589600 -409.74913 -409.74913 0.00055466114 -0.40478712 0.54587749 -0.13942639 -409.74913 0 589698 -409.74913 -409.74913 0.010324477 0.046643553 -0.0069460025 -0.0087241187 -409.74913 0 Loop time of 0.573189 on 1 procs for 458 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.749083548 -409.749133464 -409.749133464 Force two-norm initial, final = 0.117037 4.1491e-05 Force max component initial, final = 0.0802007 3.99917e-05 Final line search alpha, max atom move = 1 3.99917e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50102 | 0.50102 | 0.50102 | 0.0 | 87.41 Neigh | 0.0038061 | 0.0038061 | 0.0038061 | 0.0 | 0.66 Comm | 0.016318 | 0.016318 | 0.016318 | 0.0 | 2.85 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.09 Other | | 0.05146 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22940 ave 22940 max 22940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22940 Ave neighs/atom = 197.759 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589698 -409.76914 -409.76914 -26.067195 172.41132 -28.023029 -222.58988 -409.76914 0 589700 -409.76917 -409.76917 -46.601786 -53.739064 -60.005491 -26.060803 -409.76917 0 589800 -409.7694 -409.7694 -2.1625467 -1.0974806 -2.2472501 -3.1429093 -409.7694 0 589900 -409.7694 -409.7694 -1.1368439 -0.52668887 -1.4594226 -1.4244202 -409.7694 0 590000 -409.7694 -409.7694 -0.042139857 -0.1527275 -0.054193418 0.080501348 -409.7694 0 590100 -409.7694 -409.7694 -0.0014751069 -0.00096786488 -0.0012111312 -0.0022463245 -409.7694 0 590200 -409.7694 -409.7694 -1.944591e-07 5.3248655e-06 1.0703994e-05 -1.6612237e-05 -409.7694 0 590300 -409.7694 -409.7694 1.098472e-07 1.7872248e-07 -2.2868451e-08 1.7368757e-07 -409.7694 0 590400 -409.7694 -409.7694 3.2389435e-08 6.6400273e-08 3.4931977e-10 3.0418711e-08 -409.7694 0 590500 -409.7694 -409.7694 -6.4856754e-09 -1.7480475e-08 -9.2794072e-09 7.3028556e-09 -409.7694 0 590600 -409.7694 -409.7694 5.0398097e-09 5.5794241e-09 1.3001811e-09 8.239824e-09 -409.7694 0 590633 -409.7694 -409.7694 5.7370938e-09 4.5584867e-09 6.4232949e-10 1.2010465e-08 -409.7694 0 Loop time of 1.16071 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 = -409.769136466 -409.769403793 -409.769403793 Force two-norm initial, final = 0.251473 1.11753e-11 Force max component initial, final = 0.190858 1.02989e-11 Final line search alpha, max atom move = 1 1.02989e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0116 | 1.0116 | 1.0116 | 0.0 | 87.15 Neigh | 0.010951 | 0.010951 | 0.010951 | 0.0 | 0.94 Comm | 0.032939 | 0.032939 | 0.032939 | 0.0 | 2.84 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.02 Modify | 0.0010056 | 0.0010056 | 0.0010056 | 0.0 | 0.09 Other | | 0.104 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22936 ave 22936 max 22936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22936 Ave neighs/atom = 197.724 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 : 590633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590633 -409.80142 -409.80142 -34.609215 257.52306 -19.249762 -342.10094 -409.80142 0 590700 -409.80207 -409.80207 -1.5467882 6.4145834 -6.983749 -4.0711989 -409.80207 0 590800 -409.80207 -409.80207 2.0127925 4.0282491 1.4428974 0.56723086 -409.80207 0 590900 -409.80207 -409.80207 0.32042712 0.59852081 0.91420037 -0.55143983 -409.80207 0 591000 -409.80207 -409.80207 -0.0042413622 -0.093741878 0.094024786 -0.013006995 -409.80207 0 591100 -409.80207 -409.80207 -0.0047903811 -0.0033565666 -0.0054739203 -0.0055406562 -409.80207 0 591200 -409.80207 -409.80207 -6.5885409e-05 -6.8796916e-05 0.00014569488 -0.00027455419 -409.80207 0 591300 -409.80207 -409.80207 -3.4181377e-05 2.0939118e-05 -8.0149895e-05 -4.3333355e-05 -409.80207 0 591331 -409.80207 -409.80207 7.248119e-06 -2.0418619e-05 3.3964594e-05 8.198382e-06 -409.80207 0 Loop time of 0.86489 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 = -409.801422682 -409.802071746 -409.802071746 Force two-norm initial, final = 0.381678 5.09074e-08 Force max component initial, final = 0.293321 2.91219e-08 Final line search alpha, max atom move = 1 2.91219e-08 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74078 | 0.74078 | 0.74078 | 0.0 | 85.65 Neigh | 0.022171 | 0.022171 | 0.022171 | 0.0 | 2.56 Comm | 0.025278 | 0.025278 | 0.025278 | 0.0 | 2.92 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.08 Other | | 0.07578 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22924 ave 22924 max 22924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22924 Ave neighs/atom = 197.621 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591331 -409.84546 -409.84546 -39.751527 339.8489 -9.3343284 -449.76915 -409.84546 0 591400 -409.8466 -409.8466 12.04148 16.31417 17.212229 2.5980415 -409.8466 0 591500 -409.84661 -409.84661 -0.5053095 -3.3652652 -2.288649 4.1379857 -409.84661 0 591600 -409.84662 -409.84662 -0.076990086 0.058818669 -0.32406587 0.034276942 -409.84662 0 591700 -409.84662 -409.84662 0.11274819 -0.11508874 0.13232042 0.32101289 -409.84662 0 591800 -409.84662 -409.84662 0.00060146968 -0.00027961278 0.00046239102 0.0016216308 -409.84662 0 591842 -409.84662 -409.84662 0.0028059764 -0.0026678566 0.00047238891 0.010613397 -409.84662 0 Loop time of 0.671663 on 1 procs for 511 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.845456406 -409.846616472 -409.846616472 Force two-norm initial, final = 0.502465 9.70358e-06 Force max component initial, final = 0.385614 9.10076e-06 Final line search alpha, max atom move = 1 9.10076e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54152 | 0.54152 | 0.54152 | 0.0 | 80.62 Neigh | 0.053711 | 0.053711 | 0.053711 | 0.0 | 8.00 Comm | 0.020979 | 0.020979 | 0.020979 | 0.0 | 3.12 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.08 Other | | 0.0548 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22936 ave 22936 max 22936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22936 Ave neighs/atom = 197.724 Neighbor list builds = 94 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591842 -409.90027 -409.90027 -59.113155 392.97967 -2.1228568 -568.19628 -409.90027 0 591900 -409.90204 -409.90204 -7.5574396 -3.3225223 -1.7050585 -17.644738 -409.90204 0 592000 -409.90208 -409.90208 -4.2980739 0.056798359 -0.49962357 -12.451397 -409.90208 0 592100 -409.90208 -409.90208 -0.96393546 0.79433785 0.79514385 -4.4812881 -409.90208 0 592200 -409.90208 -409.90208 0.32787672 0.30214439 0.35924954 0.32223622 -409.90208 0 592300 -409.90208 -409.90208 -0.0041955398 -0.051886272 0.014677166 0.024622487 -409.90208 0 592400 -409.90208 -409.90208 -0.00014417091 -1.5785656e-05 -0.00032168791 -9.5039168e-05 -409.90208 0 592500 -409.90208 -409.90208 -6.0310934e-06 -2.0968829e-05 -2.3560368e-05 2.6435917e-05 -409.90208 0 592528 -409.90208 -409.90208 -2.677515e-06 -2.4760048e-05 2.3790488e-05 -7.0629845e-06 -409.90208 0 Loop time of 0.998328 on 1 procs for 686 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.900272096 -409.90208487 -409.90208487 Force two-norm initial, final = 0.615936 3.02821e-08 Force max component initial, final = 0.487114 2.12192e-08 Final line search alpha, max atom move = 1 2.12192e-08 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74312 | 0.74312 | 0.74312 | 0.0 | 74.44 Neigh | 0.14221 | 0.14221 | 0.14221 | 0.0 | 14.24 Comm | 0.034211 | 0.034211 | 0.034211 | 0.0 | 3.43 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.07 Other | | 0.0779 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22976 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 198.069 Neighbor list builds = 245 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592528 -409.96403 -409.96403 -84.919416 422.62401 5.0559422 -682.4382 -409.96403 0 592600 -409.96653 -409.96653 4.496237 30.888895 14.449287 -31.849472 -409.96653 0 592700 -409.96656 -409.96656 -3.9864823 -0.49812733 -4.0063544 -7.4549651 -409.96656 0 592800 -409.96656 -409.96656 0.43462484 0.51052452 -0.2195813 1.0129313 -409.96656 0 592900 -409.96656 -409.96656 0.012495935 0.008605751 0.018730151 0.010151904 -409.96656 0 593000 -409.96656 -409.96656 5.2601275e-05 -7.7490122e-06 6.4415445e-05 0.00010113739 -409.96656 0 593100 -409.96656 -409.96656 3.6291566e-10 4.0194342e-09 1.0370977e-09 -3.9677849e-09 -409.96656 0 593181 -409.96656 -409.96656 -1.0051697e-08 -1.5454486e-08 -5.9723017e-09 -8.7283017e-09 -409.96656 0 Loop time of 0.818032 on 1 procs for 653 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.964029135 -409.966555912 -409.966555912 Force two-norm initial, final = 0.715647 1.66576e-11 Force max component initial, final = 0.584998 1.32424e-11 Final line search alpha, max atom move = 1 1.32424e-11 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68611 | 0.68611 | 0.68611 | 0.0 | 83.87 Neigh | 0.036151 | 0.036151 | 0.036151 | 0.0 | 4.42 Comm | 0.025382 | 0.025382 | 0.025382 | 0.0 | 3.10 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.09 Other | | 0.06955 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22808 ave 22808 max 22808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22808 Ave neighs/atom = 196.621 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 : 593181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593181 -410.03389 -410.03389 -134.78914 379.02157 -7.3667242 -776.02227 -410.03389 0 593200 -410.03677 -410.03677 -55.327686 8.9204731 -101.8066 -73.096925 -410.03677 0 593300 -410.03714 -410.03714 13.078863 6.8558864 36.947865 -4.5671624 -410.03714 0 593400 -410.03715 -410.03715 -3.9819253 -6.9239391 -1.1750031 -3.8468338 -410.03715 0 593500 -410.03715 -410.03715 0.12160712 0.081481414 0.18281086 0.10052907 -410.03715 0 593600 -410.03715 -410.03715 -0.018060216 -0.0035013386 -0.00058381717 -0.050095492 -410.03715 0 593700 -410.03715 -410.03715 4.9366169e-05 2.3462371e-05 2.6032448e-05 9.8603689e-05 -410.03715 0 593800 -410.03715 -410.03715 -8.5225113e-05 -9.7590989e-05 -0.00017248168 1.4397332e-05 -410.03715 0 593900 -410.03715 -410.03715 -7.5885283e-09 -2.6619881e-07 -4.4686183e-07 6.9029505e-07 -410.03715 0 594000 -410.03715 -410.03715 3.5393537e-08 2.9784338e-08 4.4191679e-08 3.2204595e-08 -410.03715 0 594008 -410.03715 -410.03715 4.7028068e-09 2.7269563e-09 6.9291431e-09 4.452321e-09 -410.03715 0 Loop time of 1.03414 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 = -410.033892168 -410.037151451 -410.037151451 Force two-norm initial, final = 0.772285 8.13074e-12 Force max component initial, final = 0.665142 5.93862e-12 Final line search alpha, max atom move = 1 5.93862e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86465 | 0.86465 | 0.86465 | 0.0 | 83.61 Neigh | 0.049519 | 0.049519 | 0.049519 | 0.0 | 4.79 Comm | 0.031157 | 0.031157 | 0.031157 | 0.0 | 3.01 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.08 Other | | 0.08776 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22765 ave 22765 max 22765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22765 Ave neighs/atom = 196.25 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594008 -410.10706 -410.10706 -172.02035 327.72841 -2.9312403 -840.85822 -410.10706 0 594100 -410.11082 -410.11082 59.038992 34.018168 50.325648 92.773159 -410.11082 0 594200 -410.11085 -410.11085 0.26861627 0.19090108 0.031053912 0.5838938 -410.11085 0 594300 -410.11085 -410.11085 0.0092920087 -0.22415412 0.050373534 0.20165661 -410.11085 0 594400 -410.11085 -410.11085 0.0056929888 0.0073389925 0.002692916 0.0070470581 -410.11085 0 594500 -410.11085 -410.11085 0.0061119506 0.0035831123 0.0076772209 0.0070755187 -410.11085 0 594600 -410.11085 -410.11085 0.0027481604 0.0035069023 0.0010878039 0.003649775 -410.11085 0 594700 -410.11085 -410.11085 2.592096e-05 7.5378925e-05 1.6341637e-05 -1.3957684e-05 -410.11085 0 594800 -410.11085 -410.11085 1.9783507e-08 2.7312959e-07 7.1820026e-08 -2.8559909e-07 -410.11085 0 594900 -410.11085 -410.11085 -1.0111346e-09 1.0764911e-08 9.8088975e-09 -2.3607213e-08 -410.11085 0 594979 -410.11085 -410.11085 2.3920984e-09 4.8312766e-09 3.5408372e-09 -1.1958185e-09 -410.11085 0 Loop time of 1.23383 on 1 procs for 971 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.107056301 -410.110852464 -410.110852464 Force two-norm initial, final = 0.807998 5.52548e-12 Force max component initial, final = 0.720596 4.13834e-12 Final line search alpha, max atom move = 1 4.13834e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0246 | 1.0246 | 1.0246 | 0.0 | 83.04 Neigh | 0.065784 | 0.065784 | 0.065784 | 0.0 | 5.33 Comm | 0.037314 | 0.037314 | 0.037314 | 0.0 | 3.02 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.02 Modify | 0.0010633 | 0.0010633 | 0.0010633 | 0.0 | 0.09 Other | | 0.1048 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22773 ave 22773 max 22773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22773 Ave neighs/atom = 196.319 Neighbor list builds = 120 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594979 -410.18075 -410.18075 -232.04156 213.08183 -14.563636 -894.64286 -410.18075 0 595000 -410.18453 -410.18453 80.769039 132.30397 84.160216 25.842933 -410.18453 0 595100 -410.18481 -410.18481 -3.0509292 -6.6155317 6.5765036 -9.1137595 -410.18481 0 595200 -410.18481 -410.18481 -2.4510455 -0.4109413 -2.4701231 -4.4720719 -410.18481 0 595300 -410.18481 -410.18481 0.50065387 0.72832951 0.54675068 0.22688143 -410.18481 0 595400 -410.18481 -410.18481 0.24450981 0.78072123 -0.086377186 0.039185394 -410.18481 0 595500 -410.18481 -410.18481 0.061778084 0.11988776 0.064985403 0.00046109296 -410.18481 0 595600 -410.18481 -410.18481 0.067418764 0.11194143 -0.025003168 0.11531803 -410.18481 0 595700 -410.18481 -410.18481 0.0085773976 0.004257378 0.041220933 -0.019746118 -410.18481 0 595800 -410.18481 -410.18481 0.0016065498 0.0031694583 -0.00042947883 0.0020796699 -410.18481 0 595881 -410.18481 -410.18481 -8.8253779e-05 -0.000156528 -0.00013002302 2.1789683e-05 -410.18481 0 Loop time of 1.15191 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 = -410.180752383 -410.184812899 -410.184812899 Force two-norm initial, final = 0.82356 1.76253e-07 Force max component initial, final = 0.766535 1.34052e-07 Final line search alpha, max atom move = 1 1.34052e-07 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96605 | 0.96605 | 0.96605 | 0.0 | 83.87 Neigh | 0.051947 | 0.051947 | 0.051947 | 0.0 | 4.51 Comm | 0.034489 | 0.034489 | 0.034489 | 0.0 | 2.99 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.02 Modify | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.09 Other | | 0.09819 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22776 ave 22776 max 22776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22776 Ave neighs/atom = 196.345 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 : 595881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595881 -410.25131 -410.25131 -282.57106 49.917326 -10.564247 -887.06627 -410.25131 0 595900 -410.2547 -410.2547 -228.46733 -111.61303 -398.7239 -175.06505 -410.2547 0 596000 -410.25513 -410.25513 14.444328 8.7719343 30.319474 4.2415771 -410.25513 0 596100 -410.25513 -410.25513 -1.4721127 -2.6257605 -0.99722627 -0.79335141 -410.25513 0 596200 -410.25513 -410.25513 -1.0765032 -0.54817583 -1.5333088 -1.148025 -410.25513 0 596300 -410.25514 -410.25514 -0.50678201 -1.366491 0.47788584 -0.63174083 -410.25514 0 596400 -410.25514 -410.25514 -0.076791537 -0.46714358 0.21267959 0.024089379 -410.25514 0 596500 -410.25514 -410.25514 0.016397271 0.013527777 0.022044968 0.013619069 -410.25514 0 596600 -410.25514 -410.25514 6.5877376e-07 6.2130434e-05 -5.5281702e-05 -4.8724108e-06 -410.25514 0 596700 -410.25514 -410.25514 6.5655754e-09 -1.2364944e-08 -3.7087034e-08 6.9148705e-08 -410.25514 0 596800 -410.25514 -410.25514 2.4908913e-09 2.1067661e-09 -1.6398988e-09 7.0058064e-09 -410.25514 0 596900 -410.25514 -410.25514 8.2337397e-10 8.5982821e-09 -1.4091358e-08 7.9631974e-09 -410.25514 0 596927 -410.25514 -410.25514 7.869176e-10 -1.2320999e-09 3.1071604e-09 4.8569233e-10 -410.25514 0 Loop time of 1.29615 on 1 procs for 1046 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.251309094 -410.25513522 -410.25513522 Force two-norm initial, final = 0.795072 3.47872e-12 Force max component initial, final = 0.759856 2.66089e-12 Final line search alpha, max atom move = 1 2.66089e-12 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1065 | 1.1065 | 1.1065 | 0.0 | 85.37 Neigh | 0.037773 | 0.037773 | 0.037773 | 0.0 | 2.91 Comm | 0.037708 | 0.037708 | 0.037708 | 0.0 | 2.91 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.00108 | 0.00108 | 0.00108 | 0.0 | 0.08 Other | | 0.1129 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 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 : 596927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596927 -410.3131 -410.3131 -274.04399 -33.531741 21.898834 -810.49906 -410.3131 0 597000 -410.31601 -410.31601 -2.933677 -0.76439296 -0.81719702 -7.2194411 -410.31601 0 597100 -410.31605 -410.31605 10.973057 3.6509349 11.967945 17.300291 -410.31605 0 597200 -410.31605 -410.31605 1.003923 1.1698599 1.4663159 0.3755934 -410.31605 0 597300 -410.31605 -410.31605 -0.011385004 -0.10122942 0.099203837 -0.032129429 -410.31605 0 597400 -410.31605 -410.31605 -0.041410521 -0.010761431 -0.066774597 -0.046695534 -410.31605 0 597474 -410.31605 -410.31605 -0.010761009 -0.0039631658 -0.03091922 0.0025993596 -410.31605 0 Loop time of 0.722183 on 1 procs for 547 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.313104364 -410.316052274 -410.316052274 Force two-norm initial, final = 0.722777 3.76893e-05 Force max component initial, final = 0.694082 2.64709e-05 Final line search alpha, max atom move = 1 2.64709e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58552 | 0.58552 | 0.58552 | 0.0 | 81.08 Neigh | 0.054061 | 0.054061 | 0.054061 | 0.0 | 7.49 Comm | 0.022198 | 0.022198 | 0.022198 | 0.0 | 3.07 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.08 Other | | 0.0597 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 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 : 597474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597474 -410.3602 -410.3602 -227.56922 -132.13648 59.657135 -610.22831 -410.3602 0 597500 -410.36168 -410.36168 55.193234 121.4265 -96.096608 140.24981 -410.36168 0 597600 -410.36181 -410.36181 -0.063485759 -0.17736385 -0.310672 0.29757857 -410.36181 0 597700 -410.36181 -410.36181 -0.52142666 -3.7140177 2.7279877 -0.57825002 -410.36181 0 597800 -410.36181 -410.36181 -1.2181432 -0.58462632 -0.75044782 -2.3193556 -410.36181 0 597900 -410.36181 -410.36181 0.061422289 0.014708125 0.082034126 0.087524617 -410.36181 0 598000 -410.36181 -410.36181 0.00030228267 0.00028854569 0.00012575864 0.0004925437 -410.36181 0 598100 -410.36181 -410.36181 7.1570344e-05 -8.7852027e-06 0.00017870154 4.4794694e-05 -410.36181 0 598200 -410.36181 -410.36181 4.7278459e-07 -3.748028e-08 6.133238e-07 8.4251025e-07 -410.36181 0 598287 -410.36181 -410.36181 -2.4404412e-08 -3.1120079e-08 -1.9643688e-08 -2.2449467e-08 -410.36181 0 Loop time of 1.05275 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 = -410.360204036 -410.36181169 -410.36181169 Force two-norm initial, final = 0.556836 4.11557e-11 Force max component initial, final = 0.522453 2.66391e-11 Final line search alpha, max atom move = 1 2.66391e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87267 | 0.87267 | 0.87267 | 0.0 | 82.89 Neigh | 0.057148 | 0.057148 | 0.057148 | 0.0 | 5.43 Comm | 0.031857 | 0.031857 | 0.031857 | 0.0 | 3.03 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.02 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.08 Other | | 0.09001 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22800 ave 22800 max 22800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22800 Ave neighs/atom = 196.552 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 : 598287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598287 -410.38651 -410.38651 -153.20532 -224.91843 102.6536 -337.35114 -410.38651 0 598300 -410.38692 -410.38692 -7.1219812 -2.1086894 -71.406445 52.149191 -410.38692 0 598400 -410.387 -410.387 -0.74294124 -0.78170489 2.1017718 -3.5488906 -410.387 0 598500 -410.387 -410.387 -1.2008501 -0.99468182 -1.1585256 -1.4493428 -410.387 0 598600 -410.387 -410.387 -0.43629687 -0.31972641 -0.28739908 -0.70176512 -410.387 0 598700 -410.387 -410.387 0.095545391 0.6242738 0.0024245875 -0.34006221 -410.387 0 598800 -410.387 -410.387 0.019010747 0.016069074 0.015117846 0.025845322 -410.387 0 598900 -410.387 -410.387 0.0014430346 0.0011439234 -0.00014909422 0.0033342746 -410.387 0 598932 -410.387 -410.387 0.00036193445 0.0010806556 -0.0021873551 0.0021925029 -410.387 0 Loop time of 0.802636 on 1 procs for 645 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.38650729 -410.386997307 -410.386997307 Force two-norm initial, final = 0.366863 2.82475e-06 Force max component initial, final = 0.288776 1.87685e-06 Final line search alpha, max atom move = 1 1.87685e-06 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69264 | 0.69264 | 0.69264 | 0.0 | 86.30 Neigh | 0.016205 | 0.016205 | 0.016205 | 0.0 | 2.02 Comm | 0.022993 | 0.022993 | 0.022993 | 0.0 | 2.86 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.09 Other | | 0.06993 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22816 ave 22816 max 22816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22816 Ave neighs/atom = 196.69 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 : 598932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598932 -410.38815 -410.38815 -46.221637 -257.80962 153.92233 -34.777622 -410.38815 0 599000 -410.38822 -410.38822 3.0539979 7.6834846 -3.2195682 4.6980772 -410.38822 0 599100 -410.38822 -410.38822 2.9147714 2.6960963 2.9646321 3.0835857 -410.38822 0 599200 -410.38822 -410.38822 0.85743069 -0.2052923 1.0069329 1.7706515 -410.38822 0 599300 -410.38822 -410.38822 0.14507223 0.054092002 -0.054897956 0.43602263 -410.38822 0 599386 -410.38822 -410.38822 0.020077166 -0.040731531 0.060638456 0.040324574 -410.38822 0 Loop time of 0.537266 on 1 procs for 454 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.388154404 -410.388222149 -410.388222149 Force two-norm initial, final = 0.259775 8.42094e-05 Force max component initial, final = 0.220664 5.18922e-05 Final line search alpha, max atom move = 1 5.18922e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46448 | 0.46448 | 0.46448 | 0.0 | 86.45 Neigh | 0.010609 | 0.010609 | 0.010609 | 0.0 | 1.97 Comm | 0.015173 | 0.015173 | 0.015173 | 0.0 | 2.82 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.08 Other | | 0.04645 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22832 ave 22832 max 22832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22832 Ave neighs/atom = 196.828 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599386 -410.36658 -410.36658 65.648398 -259.49185 202.2217 254.21534 -410.36658 0 599400 -410.36695 -410.36695 35.859027 36.096469 21.124895 50.355717 -410.36695 0 599500 -410.367 -410.367 2.1331586 1.2416071 0.5677108 4.5901578 -410.367 0 599600 -410.367 -410.367 2.1251943 1.3349405 0.79723686 4.2434055 -410.367 0 599700 -410.36701 -410.36701 1.859711 0.86246592 0.12572406 4.590943 -410.36701 0 599800 -410.36701 -410.36701 -0.9496753 -0.71184898 -0.83975667 -1.2974202 -410.36701 0 599900 -410.36701 -410.36701 -0.030944216 0.014146065 -0.051802835 -0.055175878 -410.36701 0 600000 -410.36701 -410.36701 0.013703361 0.0066872434 0.025283502 0.0091393389 -410.36701 0 600014 -410.36701 -410.36701 0.0074248692 -0.00048036785 0.0042117383 0.018543237 -410.36701 0 Loop time of 0.8109 on 1 procs for 628 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.366575886 -410.367005598 -410.367005598 Force two-norm initial, final = 0.364888 1.66094e-05 Force max component initial, final = 0.222098 1.587e-05 Final line search alpha, max atom move = 1 1.587e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66928 | 0.66928 | 0.66928 | 0.0 | 82.54 Neigh | 0.047568 | 0.047568 | 0.047568 | 0.0 | 5.87 Comm | 0.024668 | 0.024668 | 0.024668 | 0.0 | 3.04 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.08 Other | | 0.06854 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22708 ave 22708 max 22708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22708 Ave neighs/atom = 195.759 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 : 600014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600014 -410.32714 -410.32714 157.40496 -258.48671 239.74911 490.95248 -410.32714 0 600100 -410.32834 -410.32834 -36.566951 -40.627085 -66.775696 -2.2980721 -410.32834 0 600200 -410.32837 -410.32837 -10.686401 -11.867682 -20.109813 -0.081708752 -410.32837 0 600300 -410.32838 -410.32838 -3.4014235 -3.5711716 -5.713412 -0.91968684 -410.32838 0 600400 -410.32838 -410.32838 -1.4081337 -1.6881709 -3.1964245 0.66019429 -410.32838 0 600500 -410.32838 -410.32838 -1.1541348 -1.4079441 -2.7283732 0.67391304 -410.32838 0 600600 -410.32838 -410.32838 -0.95184031 -1.0510125 -1.7941165 -0.010391932 -410.32838 0 600700 -410.32838 -410.32838 -0.44734668 -0.50971571 -0.90485076 0.072526423 -410.32838 0 600800 -410.32838 -410.32838 0.039597692 0.026461644 0.005273533 0.087057899 -410.32838 0 600900 -410.32838 -410.32838 0.057109124 0.04878281 0.023539343 0.099005218 -410.32838 0 601000 -410.32838 -410.32838 0.0038799964 0.029539538 -0.0040016134 -0.013897935 -410.32838 0 601095 -410.32838 -410.32838 0.00027087359 0.00096184911 0.0024179691 -0.0025671974 -410.32838 0 Loop time of 1.53977 on 1 procs for 1081 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.327141261 -410.328381422 -410.328381422 Force two-norm initial, final = 0.535961 6.1265e-06 Force max component initial, final = 0.420224 2.1971e-06 Final line search alpha, max atom move = 1 2.1971e-06 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1588 | 1.1588 | 1.1588 | 0.0 | 75.26 Neigh | 0.208 | 0.208 | 0.208 | 0.0 | 13.51 Comm | 0.051964 | 0.051964 | 0.051964 | 0.0 | 3.37 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.0011625 | 0.0011625 | 0.0011625 | 0.0 | 0.08 Other | | 0.1197 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22644 ave 22644 max 22644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22644 Ave neighs/atom = 195.207 Neighbor list builds = 386 Dangerous builds = 352 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601095 -410.27626 -410.27626 190.478 -337.25479 264.50457 644.18423 -410.27626 0 601100 -410.27774 -410.27774 -47.309425 81.678613 -122.78975 -100.81713 -410.27774 0 601200 -410.27821 -410.27821 9.6193055 -3.7330989 -8.6884276 41.279443 -410.27821 0 601300 -410.27823 -410.27823 7.6632983 3.5743149 -1.990829 21.406409 -410.27823 0 601400 -410.27824 -410.27824 2.0894728 0.92331872 -0.14987772 5.4949774 -410.27824 0 601500 -410.27824 -410.27824 0.96296207 0.44005215 -0.087722268 2.5365563 -410.27824 0 601600 -410.27824 -410.27824 0.52770215 0.20914705 -0.12550094 1.4994603 -410.27824 0 601700 -410.27824 -410.27824 0.22841775 0.09193423 -0.050657475 0.64397651 -410.27824 0 601800 -410.27824 -410.27824 0.39724803 0.36119646 0.40160502 0.42894263 -410.27824 0 601900 -410.27824 -410.27824 0.0017043185 0.0015175739 -0.0070567191 0.010652101 -410.27824 0 602000 -410.27824 -410.27824 0.013065091 0.0022378881 0.026701145 0.01025624 -410.27824 0 602100 -410.27824 -410.27824 0.0020355344 0.0023980264 0.0018186247 0.0018899521 -410.27824 0 602200 -410.27824 -410.27824 6.3501413e-05 0.00019549714 0.00013545864 -0.00014045154 -410.27824 0 602300 -410.27824 -410.27824 3.2837759e-05 1.3565525e-05 1.5767097e-05 6.9180656e-05 -410.27824 0 602400 -410.27824 -410.27824 7.9890448e-07 7.41766e-07 2.7469302e-07 1.3802544e-06 -410.27824 0 602500 -410.27824 -410.27824 -7.0511015e-08 4.4174432e-08 1.864616e-07 -4.4216908e-07 -410.27824 0 602577 -410.27824 -410.27824 -9.489816e-09 4.0306966e-11 -1.4783128e-08 -1.3726627e-08 -410.27824 0 Loop time of 1.97506 on 1 procs for 1482 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.27625603 -410.278238314 -410.278238314 Force two-norm initial, final = 0.685476 2.21053e-11 Force max component initial, final = 0.551433 1.26539e-11 Final line search alpha, max atom move = 1 1.26539e-11 Iterations, force evaluations = 1482 2964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5911 | 1.5911 | 1.5911 | 0.0 | 80.56 Neigh | 0.15783 | 0.15783 | 0.15783 | 0.0 | 7.99 Comm | 0.061961 | 0.061961 | 0.061961 | 0.0 | 3.14 Output | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.02 Modify | 0.0015929 | 0.0015929 | 0.0015929 | 0.0 | 0.08 Other | | 0.1623 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22860 ave 22860 max 22860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22860 Ave neighs/atom = 197.069 Neighbor list builds = 280 Dangerous builds = 239 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602577 -410.21995 -410.21995 228.81834 -325.43516 278.88915 733.00104 -410.21995 0 602600 -410.22218 -410.22218 30.874263 -6.8695207 54.971461 44.520848 -410.22218 0 602700 -410.22239 -410.22239 0.69067797 1.184486 -2.3062476 3.1937955 -410.22239 0 602800 -410.22239 -410.22239 -0.11112346 0.015532373 0.02310775 -0.37201052 -410.22239 0 602900 -410.22239 -410.22239 0.14716747 0.1703892 0.17244151 0.09867169 -410.22239 0 603000 -410.22239 -410.22239 -0.0057231332 0.0025865773 -0.018339399 -0.001416578 -410.22239 0 603100 -410.22239 -410.22239 0.020574134 0.047376669 0.010176532 0.0041692011 -410.22239 0 603200 -410.22239 -410.22239 0.00034257444 -0.00026272808 0.00093318528 0.00035726612 -410.22239 0 603300 -410.22239 -410.22239 1.5692258e-07 3.2293924e-07 1.6163603e-06 -1.4685318e-06 -410.22239 0 603400 -410.22239 -410.22239 -2.2741393e-09 -1.1001785e-08 2.3650952e-08 -1.9471586e-08 -410.22239 0 603463 -410.22239 -410.22239 -3.7726762e-09 1.1047349e-08 8.1879944e-09 -3.0553372e-08 -410.22239 0 Loop time of 1.0903 on 1 procs for 886 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.219954378 -410.222390856 -410.222390856 Force two-norm initial, final = 0.752674 2.95676e-11 Force max component initial, final = 0.627538 2.61541e-11 Final line search alpha, max atom move = 1 2.61541e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94366 | 0.94366 | 0.94366 | 0.0 | 86.55 Neigh | 0.019007 | 0.019007 | 0.019007 | 0.0 | 1.74 Comm | 0.030986 | 0.030986 | 0.030986 | 0.0 | 2.84 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.08 Other | | 0.09554 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22832 ave 22832 max 22832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22832 Ave neighs/atom = 196.828 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603463 -410.16429 -410.16429 257.76259 -268.53044 283.28559 758.53263 -410.16429 0 603500 -410.16671 -410.16671 -4.6272866 -10.627125 9.9115526 -13.166287 -410.16671 0 603600 -410.16679 -410.16679 0.70245112 1.3447277 0.81099678 -0.048371163 -410.16679 0 603700 -410.16679 -410.16679 0.56109794 -0.09729051 0.44629461 1.3342897 -410.16679 0 603800 -410.16679 -410.16679 -0.28644095 -0.90310567 0.11822731 -0.074444483 -410.16679 0 603900 -410.16679 -410.16679 -0.0003074217 -0.021365302 -0.039868953 0.06031199 -410.16679 0 604000 -410.16679 -410.16679 -2.913002e-06 -0.00037433113 -8.5310122e-05 0.00045090225 -410.16679 0 604100 -410.16679 -410.16679 7.1919496e-06 3.0809588e-05 2.2823335e-05 -3.2057073e-05 -410.16679 0 604200 -410.16679 -410.16679 -2.7525993e-09 1.5720899e-08 2.9338086e-10 -2.4272078e-08 -410.16679 0 604289 -410.16679 -410.16679 1.8520088e-09 2.0486259e-09 3.3959815e-09 1.1141917e-10 -410.16679 0 Loop time of 1.04126 on 1 procs for 826 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.164292037 -410.166789512 -410.166789512 Force two-norm initial, final = 0.75626 3.64794e-12 Force max component initial, final = 0.649512 2.90801e-12 Final line search alpha, max atom move = 1 2.90801e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89443 | 0.89443 | 0.89443 | 0.0 | 85.90 Neigh | 0.024206 | 0.024206 | 0.024206 | 0.0 | 2.32 Comm | 0.030264 | 0.030264 | 0.030264 | 0.0 | 2.91 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.09 Other | | 0.09126 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22840 ave 22840 max 22840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22840 Ave neighs/atom = 196.897 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 : 604289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604289 -410.11403 -410.11403 241.215 -242.30617 245.8805 720.07068 -410.11403 0 604300 -410.11577 -410.11577 78.912877 43.945447 252.79055 -59.997366 -410.11577 0 604400 -410.11616 -410.11616 -0.72786123 0.099498387 -0.79598175 -1.4871003 -410.11616 0 604500 -410.11617 -410.11617 1.0773462 0.85087801 1.4358603 0.94530026 -410.11617 0 604600 -410.11617 -410.11617 -0.29630691 0.02428237 -0.30757077 -0.60563231 -410.11617 0 604700 -410.11617 -410.11617 -0.045624344 -0.09134993 -0.046935243 0.0014121416 -410.11617 0 604800 -410.11617 -410.11617 -0.00020224935 -0.0022031429 6.799553e-05 0.0015283993 -410.11617 0 604900 -410.11617 -410.11617 -0.0053219682 -0.00047925159 -0.0046597904 -0.010826863 -410.11617 0 605000 -410.11617 -410.11617 -0.0014442006 -0.0014602987 -0.001415776 -0.0014565271 -410.11617 0 605100 -410.11617 -410.11617 -1.9885347e-07 -2.9442137e-07 -3.0115549e-07 -9.8353716e-10 -410.11617 0 605200 -410.11617 -410.11617 5.2447541e-10 1.2430133e-09 -2.9673006e-09 3.2977135e-09 -410.11617 0 605205 -410.11617 -410.11617 -1.5863246e-08 -1.3870046e-08 -1.2514985e-08 -2.1204708e-08 -410.11617 0 Loop time of 1.14078 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 = -410.114029052 -410.116166499 -410.116166499 Force two-norm initial, final = 0.706894 2.45753e-11 Force max component initial, final = 0.616717 1.81598e-11 Final line search alpha, max atom move = 1 1.81598e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97794 | 0.97794 | 0.97794 | 0.0 | 85.73 Neigh | 0.028395 | 0.028395 | 0.028395 | 0.0 | 2.49 Comm | 0.033165 | 0.033165 | 0.033165 | 0.0 | 2.91 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.02 Modify | 0.00098181 | 0.00098181 | 0.00098181 | 0.0 | 0.09 Other | | 0.1001 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22844 ave 22844 max 22844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22844 Ave neighs/atom = 196.931 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605205 -410.07223 -410.07223 175.05621 -241.32201 144.15145 622.3392 -410.07223 0 605300 -410.07372 -410.07372 0.70010718 2.0493901 2.9704947 -2.9195633 -410.07372 0 605400 -410.07373 -410.07373 1.8115883 1.0134148 2.6087278 1.8126223 -410.07373 0 605500 -410.07373 -410.07373 -0.22122015 -0.34527973 -0.090294875 -0.22808586 -410.07373 0 605600 -410.07373 -410.07373 -0.014786117 -0.019324002 -0.010306292 -0.014728057 -410.07373 0 605700 -410.07373 -410.07373 -0.0064097408 0.003483843 -0.013644777 -0.009068288 -410.07373 0 605800 -410.07373 -410.07373 -0.0037627762 -0.0014900527 -0.0057957729 -0.0040025031 -410.07373 0 605900 -410.07373 -410.07373 -0.0036828908 -0.0063308144 0.00036633454 -0.0050841925 -410.07373 0 605945 -410.07373 -410.07373 6.9919053e-06 1.326786e-05 -3.2858035e-06 1.0993659e-05 -410.07373 0 Loop time of 0.977226 on 1 procs for 740 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.072231434 -410.073727543 -410.073727543 Force two-norm initial, final = 0.603237 2.23809e-07 Force max component initial, final = 0.533127 4.66022e-08 Final line search alpha, max atom move = 1 4.66022e-08 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79477 | 0.79477 | 0.79477 | 0.0 | 81.33 Neigh | 0.069324 | 0.069324 | 0.069324 | 0.0 | 7.09 Comm | 0.030253 | 0.030253 | 0.030253 | 0.0 | 3.10 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.09 Other | | 0.08188 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22844 ave 22844 max 22844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22844 Ave neighs/atom = 196.931 Neighbor list builds = 120 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605945 -410.0401 -410.0401 143.39452 -172.57833 114.56792 488.19398 -410.0401 0 606000 -410.04098 -410.04098 21.094927 0.32397083 20.730312 42.230498 -410.04098 0 606100 -410.041 -410.041 -0.73767141 -2.0868003 2.1425895 -2.2688035 -410.041 0 606200 -410.041 -410.041 1.1796024 2.7178998 -0.78401842 1.6049259 -410.041 0 606300 -410.041 -410.041 -0.0046308473 -0.0062534069 -0.0093454862 0.0017063513 -410.041 0 606400 -410.041 -410.041 -0.0063116476 -0.0080444522 -0.0036924132 -0.0071980773 -410.041 0 606500 -410.041 -410.041 -1.2448218e-06 2.7794537e-06 1.7647634e-06 -8.2786826e-06 -410.041 0 606599 -410.041 -410.041 1.5596072e-07 7.9838965e-07 -3.0504289e-07 -2.5464614e-08 -410.041 0 Loop time of 0.820787 on 1 procs for 654 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.040095579 -410.041002501 -410.041002501 Force two-norm initial, final = 0.468482 8.12107e-10 Force max component initial, final = 0.418277 6.84226e-10 Final line search alpha, max atom move = 1 6.84226e-10 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69978 | 0.69978 | 0.69978 | 0.0 | 85.26 Neigh | 0.026751 | 0.026751 | 0.026751 | 0.0 | 3.26 Comm | 0.023349 | 0.023349 | 0.023349 | 0.0 | 2.84 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.09 Other | | 0.07006 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22844 ave 22844 max 22844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22844 Ave neighs/atom = 196.931 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 : 606599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606599 -410.01837 -410.01837 82.631739 -122.44465 64.801488 305.53838 -410.01837 0 606600 -410.0184 -410.0184 -92.501029 -150.23398 -74.030693 -53.238413 -410.0184 0 606700 -410.01875 -410.01875 -3.1479787 -3.0189639 -9.4426343 3.0176622 -410.01875 0 606800 -410.01875 -410.01875 -0.1693029 -0.05609698 -0.24950122 -0.20231048 -410.01875 0 606900 -410.01875 -410.01875 0.12426901 -0.34060663 0.28715633 0.42625732 -410.01875 0 607000 -410.01875 -410.01875 0.0019597172 -0.0043476506 0.015618084 -0.0053912814 -410.01875 0 607100 -410.01875 -410.01875 5.0302258e-05 0.00019362343 7.9900435e-05 -0.00012261709 -410.01875 0 607200 -410.01875 -410.01875 1.2855212e-06 2.1322217e-06 1.6750936e-06 4.9248175e-08 -410.01875 0 607300 -410.01875 -410.01875 1.705975e-07 2.6687068e-07 5.0719045e-07 -2.6226863e-07 -410.01875 0 607400 -410.01875 -410.01875 -2.0462613e-10 3.8940079e-08 -1.5966625e-08 -2.3587332e-08 -410.01875 0 607500 -410.01875 -410.01875 -1.6963106e-09 -2.269691e-10 -1.9534356e-09 -2.9085272e-09 -410.01875 0 607544 -410.01875 -410.01875 2.7185012e-10 -4.2731846e-10 2.3685437e-09 -1.1256748e-09 -410.01875 0 Loop time of 1.15323 on 1 procs for 945 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.018368302 -410.018751365 -410.018751365 Force two-norm initial, final = 0.297019 2.6981e-12 Force max component initial, final = 0.261813 2.02966e-12 Final line search alpha, max atom move = 1 2.02966e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99889 | 0.99889 | 0.99889 | 0.0 | 86.62 Neigh | 0.019937 | 0.019937 | 0.019937 | 0.0 | 1.73 Comm | 0.032499 | 0.032499 | 0.032499 | 0.0 | 2.82 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.02 Modify | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 0.09 Other | | 0.1006 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22824 ave 22824 max 22824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22824 Ave neighs/atom = 196.759 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 : 607544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607544 -410.00776 -410.00776 33.900831 -46.776376 13.439574 135.03929 -410.00776 0 607600 -410.00785 -410.00785 2.1712436 -4.0014582 -0.43835639 10.953546 -410.00785 0 607700 -410.00785 -410.00785 -0.82549202 -0.36495143 -4.0084425 1.8969178 -410.00785 0 607800 -410.00785 -410.00785 0.050097061 0.019128329 0.13897885 -0.0078160004 -410.00785 0 607900 -410.00785 -410.00785 -0.0046702603 -0.017562001 -0.05426727 0.05781849 -410.00785 0 607946 -410.00785 -410.00785 0.025812468 0.02669686 0.026489735 0.02425081 -410.00785 0 Loop time of 0.481306 on 1 procs for 402 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.007764691 -410.007852183 -410.007852183 Force two-norm initial, final = 0.128097 4.72449e-05 Force max component initial, final = 0.115723 2.28794e-05 Final line search alpha, max atom move = 1 2.28794e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41641 | 0.41641 | 0.41641 | 0.0 | 86.52 Neigh | 0.0096235 | 0.0096235 | 0.0096235 | 0.0 | 2.00 Comm | 0.013494 | 0.013494 | 0.013494 | 0.0 | 2.80 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.09 Other | | 0.04129 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22824 ave 22824 max 22824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22824 Ave neighs/atom = 196.759 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 : 607946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607946 -410.00883 -410.00883 1.9047376 44.382137 -25.439372 -13.228552 -410.00883 0 608000 -410.00884 -410.00884 -1.1449916 -0.43151829 -3.9187646 0.91530801 -410.00884 0 608100 -410.00884 -410.00884 -0.030817625 -0.050373834 -0.035389252 -0.0066897905 -410.00884 0 608200 -410.00884 -410.00884 0.032789508 -0.02525298 0.076159731 0.047461775 -410.00884 0 608300 -410.00884 -410.00884 0.10764715 0.10397894 0.05108503 0.16787748 -410.00884 0 608347 -410.00884 -410.00884 0.012375412 0.03089067 -0.012368136 0.018603703 -410.00884 0 Loop time of 0.480515 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 = -410.008833197 -410.008840326 -410.008840326 Force two-norm initial, final = 0.0465664 3.28473e-05 Force max component initial, final = 0.0380348 2.64719e-05 Final line search alpha, max atom move = 1 2.64719e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4246 | 0.4246 | 0.4246 | 0.0 | 88.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013022 | 0.013022 | 0.013022 | 0.0 | 2.71 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.09 Other | | 0.04237 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608347 -410.02152 -410.02152 -6.8139669 142.59589 -36.789049 -126.24875 -410.02152 0 608400 -410.02162 -410.02162 -0.88849666 -3.4554138 -1.0587093 1.8486331 -410.02162 0 608500 -410.02162 -410.02162 0.16511676 0.4905452 0.10801187 -0.10320678 -410.02162 0 608600 -410.02162 -410.02162 0.010377231 0.0096312244 0.01048301 0.01101746 -410.02162 0 608700 -410.02162 -410.02162 -2.5209899e-05 -5.3617493e-05 -0.0019757723 0.0019537601 -410.02162 0 608800 -410.02162 -410.02162 -5.30413e-06 -5.7740285e-06 -3.4707156e-06 -6.667646e-06 -410.02162 0 608900 -410.02162 -410.02162 4.1681278e-08 7.0922429e-08 1.2568736e-07 -7.156595e-08 -410.02162 0 608972 -410.02162 -410.02162 -8.161629e-09 -6.6729586e-09 -7.8430157e-09 -9.9689127e-09 -410.02162 0 Loop time of 0.784091 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 = -410.021515203 -410.021621698 -410.021621698 Force two-norm initial, final = 0.171379 1.2957e-11 Force max component initial, final = 0.122202 8.54361e-12 Final line search alpha, max atom move = 1 8.54361e-12 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67733 | 0.67733 | 0.67733 | 0.0 | 86.38 Neigh | 0.014786 | 0.014786 | 0.014786 | 0.0 | 1.89 Comm | 0.022289 | 0.022289 | 0.022289 | 0.0 | 2.84 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.09 Other | | 0.06886 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608972 -410.04543 -410.04543 -12.131725 240.24197 -47.03588 -229.60127 -410.04543 0 609000 -410.04576 -410.04576 -2.5824736 9.241249 -2.0545661 -14.934104 -410.04576 0 609100 -410.04578 -410.04578 -0.97652155 0.68481409 -1.2430731 -2.3713057 -410.04578 0 609200 -410.04578 -410.04578 0.26034895 0.35668784 0.16182887 0.26253015 -410.04578 0 609300 -410.04578 -410.04578 0.17963136 0.069241372 0.24487349 0.2247792 -410.04578 0 609400 -410.04578 -410.04578 -0.0010551137 0.0012871279 -0.0087925198 0.0043400507 -410.04578 0 609500 -410.04578 -410.04578 -1.2512518e-05 0.0014173794 -0.0028981293 0.0014432124 -410.04578 0 609600 -410.04578 -410.04578 0.002473819 -0.00068202948 0.0032078121 0.0048956745 -410.04578 0 609700 -410.04578 -410.04578 5.0486487e-05 -0.0009557594 -0.0010766914 0.0021839102 -410.04578 0 609762 -410.04578 -410.04578 3.9453783e-08 1.2745826e-06 -1.6131322e-06 4.5691094e-07 -410.04578 0 Loop time of 0.95845 on 1 procs for 790 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.045432753 -410.045775471 -410.045775471 Force two-norm initial, final = 0.297111 2.66015e-09 Force max component initial, final = 0.205881 1.38246e-09 Final line search alpha, max atom move = 1 1.38246e-09 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82996 | 0.82996 | 0.82996 | 0.0 | 86.59 Neigh | 0.01343 | 0.01343 | 0.01343 | 0.0 | 1.40 Comm | 0.02784 | 0.02784 | 0.02784 | 0.0 | 2.90 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 0.10 Other | | 0.08611 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22820 ave 22820 max 22820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22820 Ave neighs/atom = 196.724 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 : 609762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609762 -410.07977 -410.07977 -10.196081 338.90923 -54.976192 -314.52128 -410.07977 0 609800 -410.0804 -410.0804 46.572319 10.06247 62.600205 67.054283 -410.0804 0 609900 -410.08044 -410.08044 -0.46613379 -1.349951 -0.10283934 0.054388932 -410.08044 0 610000 -410.08044 -410.08044 0.22469809 0.022471325 0.52498106 0.12664189 -410.08044 0 610100 -410.08044 -410.08044 0.12677514 0.010258705 0.21290505 0.15716166 -410.08044 0 610200 -410.08044 -410.08044 -0.047985232 -0.073205553 -0.0062816504 -0.064468491 -410.08044 0 610294 -410.08044 -410.08044 -0.00032783748 -0.014583136 0.013083525 0.00051609869 -410.08044 0 Loop time of 0.644685 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 = -410.079767045 -410.080435504 -410.080435504 Force two-norm initial, final = 0.412244 1.68483e-05 Force max component initial, final = 0.290429 1.2494e-05 Final line search alpha, max atom move = 1 1.2494e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53198 | 0.53198 | 0.53198 | 0.0 | 82.52 Neigh | 0.037639 | 0.037639 | 0.037639 | 0.0 | 5.84 Comm | 0.019901 | 0.019901 | 0.019901 | 0.0 | 3.09 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.10 Other | | 0.05439 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22816 ave 22816 max 22816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22816 Ave neighs/atom = 196.69 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 : 610294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610294 -410.12276 -410.12276 -48.25824 370.17817 -79.5277 -435.42519 -410.12276 0 610300 -410.12364 -410.12364 -157.44289 -155.13946 -142.78406 -174.40514 -410.12364 0 610400 -410.1239 -410.1239 2.7831543 0.61141369 4.774033 2.9640163 -410.1239 0 610500 -410.1239 -410.1239 0.052966263 0.12181818 0.10257876 -0.065498147 -410.1239 0 610600 -410.1239 -410.1239 -0.090744614 -0.35260067 0.03697675 0.043390075 -410.1239 0 610700 -410.1239 -410.1239 0.057285839 0.045241661 0.052398333 0.074217524 -410.1239 0 610800 -410.1239 -410.1239 -0.00066796795 -0.00070741459 -0.0007711157 -0.00052537357 -410.1239 0 610900 -410.1239 -410.1239 -0.0001441298 -0.00021109202 -0.00018282298 -3.8474417e-05 -410.1239 0 611000 -410.1239 -410.1239 5.9390178e-07 6.0021248e-07 5.6610142e-07 6.1539142e-07 -410.1239 0 611100 -410.1239 -410.1239 -1.2871598e-08 -8.1909265e-09 -1.6899855e-08 -1.3524013e-08 -410.1239 0 611149 -410.1239 -410.1239 3.8111639e-08 6.1720661e-08 5.7199653e-09 4.689429e-08 -410.1239 0 Loop time of 1.0745 on 1 procs for 855 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.122762895 -410.123903841 -410.123903841 Force two-norm initial, final = 0.511736 6.66939e-11 Force max component initial, final = 0.373128 5.28735e-11 Final line search alpha, max atom move = 1 5.28735e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91433 | 0.91433 | 0.91433 | 0.0 | 85.09 Neigh | 0.030431 | 0.030431 | 0.030431 | 0.0 | 2.83 Comm | 0.032087 | 0.032087 | 0.032087 | 0.0 | 2.99 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.09 Other | | 0.09653 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 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 : 611149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611149 -410.17158 -410.17158 -143.978 311.68986 -196.12347 -547.50039 -410.17158 0 611200 -410.17324 -410.17324 -21.94891 -17.445017 -15.230242 -33.17147 -410.17324 0 611300 -410.17327 -410.17327 1.3943536 3.6327467 0.17611591 0.37419808 -410.17327 0 611400 -410.17327 -410.17327 -0.043921279 0.80126252 0.60559309 -1.5386194 -410.17327 0 611500 -410.17327 -410.17327 0.19262778 0.24277963 0.25879425 0.076309465 -410.17327 0 611600 -410.17327 -410.17327 -0.0011830066 -0.0015028567 0.034342109 -0.036388272 -410.17327 0 611700 -410.17327 -410.17327 -0.025545496 -0.091940208 -0.024966344 0.040270062 -410.17327 0 611751 -410.17327 -410.17327 0.0051946907 0.0062073455 0.0012711448 0.0081055818 -410.17327 0 Loop time of 0.769166 on 1 procs for 602 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.171577653 -410.173273668 -410.173273668 Force two-norm initial, final = 0.587333 1.03869e-05 Force max component initial, final = 0.469139 6.94618e-06 Final line search alpha, max atom move = 1 6.94618e-06 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64968 | 0.64968 | 0.64968 | 0.0 | 84.47 Neigh | 0.02807 | 0.02807 | 0.02807 | 0.0 | 3.65 Comm | 0.022869 | 0.022869 | 0.022869 | 0.0 | 2.97 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.08 Other | | 0.06777 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22832 ave 22832 max 22832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22832 Ave neighs/atom = 196.828 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 : 611751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611751 -410.22305 -410.22305 -183.17267 288.20126 -220.01324 -617.70602 -410.22305 0 611800 -410.22506 -410.22506 1.6462674 -23.400428 55.541708 -27.202477 -410.22506 0 611900 -410.22511 -410.22511 5.5729298 5.9120114 4.6535676 6.1532104 -410.22511 0 612000 -410.22511 -410.22511 -0.15501372 0.69921219 -0.10374256 -1.0605108 -410.22511 0 612100 -410.22511 -410.22511 -0.090934386 -0.1395984 -0.058451026 -0.074753729 -410.22511 0 612200 -410.22511 -410.22511 -0.13902447 -0.21447816 -0.1228572 -0.079738052 -410.22511 0 612300 -410.22511 -410.22511 -0.032282835 -0.059545717 0.0011321729 -0.03843496 -410.22511 0 612400 -410.22511 -410.22511 -0.00095831975 -0.0004274274 -0.0026010262 0.00015349436 -410.22511 0 612495 -410.22511 -410.22511 -0.0016125094 -0.0058168255 0.00098510919 -5.8117926e-06 -410.22511 0 Loop time of 0.980406 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 = -410.223047752 -410.225111727 -410.225111727 Force two-norm initial, final = 0.637277 5.42166e-06 Force max component initial, final = 0.529223 4.98141e-06 Final line search alpha, max atom move = 1 4.98141e-06 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81979 | 0.81979 | 0.81979 | 0.0 | 83.62 Neigh | 0.042684 | 0.042684 | 0.042684 | 0.0 | 4.35 Comm | 0.029917 | 0.029917 | 0.029917 | 0.0 | 3.05 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.09 Other | | 0.087 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22836 ave 22836 max 22836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22836 Ave neighs/atom = 196.862 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 : 612495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612495 -410.27397 -410.27397 -186.48147 283.6055 -216.10753 -626.94237 -410.27397 0 612500 -410.27542 -410.27542 -139.90348 -36.717012 162.78563 -545.77907 -410.27542 0 612600 -410.27598 -410.27598 11.080407 -2.6207374 -11.156661 47.018619 -410.27598 0 612700 -410.27604 -410.27604 5.2038267 -1.1611848 -6.6272154 23.39988 -410.27604 0 612800 -410.27605 -410.27605 1.6977281 1.1632331 0.96503873 2.9649126 -410.27605 0 612900 -410.27605 -410.27605 0.9880988 0.49875535 0.18960224 2.2759388 -410.27605 0 613000 -410.27605 -410.27605 0.92667667 0.33190261 -0.10989912 2.5580265 -410.27605 0 613100 -410.27605 -410.27605 0.50279449 0.13287614 -0.16503835 1.5405457 -410.27605 0 613200 -410.27605 -410.27605 -0.19276044 -0.14881564 -0.13243899 -0.29702668 -410.27605 0 613300 -410.27605 -410.27605 -0.25789345 -0.37598259 -0.17972067 -0.21797707 -410.27605 0 613400 -410.27605 -410.27605 -0.027093759 -0.040515182 -0.022823588 -0.017942508 -410.27605 0 613500 -410.27605 -410.27605 -5.8308836e-06 0.0088503526 -0.00029790787 -0.0085699374 -410.27605 0 613600 -410.27605 -410.27605 0.00021234131 8.0139319e-05 0.00031985727 0.00023702734 -410.27605 0 613617 -410.27605 -410.27605 -7.5646564e-06 6.9427892e-06 2.3368496e-05 -5.3005255e-05 -410.27605 0 Loop time of 1.67699 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 = -410.273969198 -410.276050755 -410.276050755 Force two-norm initial, final = 0.640758 6.7883e-08 Force max component initial, final = 0.537042 4.54101e-08 Final line search alpha, max atom move = 1 4.54101e-08 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2048 | 1.2048 | 1.2048 | 0.0 | 71.84 Neigh | 0.28194 | 0.28194 | 0.28194 | 0.0 | 16.81 Comm | 0.059694 | 0.059694 | 0.059694 | 0.0 | 3.56 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.02 Modify | 0.0012255 | 0.0012255 | 0.0012255 | 0.0 | 0.07 Other | | 0.129 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22645 ave 22645 max 22645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22645 Ave neighs/atom = 195.216 Neighbor list builds = 494 Dangerous builds = 466 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613617 -410.31977 -410.31977 -158.28097 271.62174 -202.63377 -543.83089 -410.31977 0 613700 -410.32135 -410.32135 16.037804 0.31806537 -15.967221 63.762568 -410.32135 0 613800 -410.3214 -410.3214 5.7754945 1.496369 -6.9418883 22.772003 -410.3214 0 613900 -410.32141 -410.32141 6.5088291 3.0011698 -1.9982802 18.523598 -410.32141 0 614000 -410.32142 -410.32142 0.66515451 0.3681815 -0.01432725 1.6416093 -410.32142 0 614100 -410.32142 -410.32142 2.136464 1.4766158 0.86939788 4.0633782 -410.32142 0 614200 -410.32142 -410.32142 0.74394828 0.46749428 0.14564552 1.618705 -410.32142 0 614300 -410.32142 -410.32142 0.47805779 0.28515201 0.041330806 1.1076905 -410.32142 0 614400 -410.32142 -410.32142 -0.29204716 -0.18294552 -0.050983672 -0.64221229 -410.32142 0 614500 -410.32142 -410.32142 -0.28620788 -0.18893689 -0.08163369 -0.58805308 -410.32142 0 614600 -410.32142 -410.32142 -0.081659126 -0.10326928 -0.18500929 0.043301192 -410.32142 0 614700 -410.32142 -410.32142 -0.0016131952 -0.0021912173 -0.00844147 0.0057931018 -410.32142 0 614711 -410.32142 -410.32142 0.0027715811 0.0012662552 0.0038436281 0.0032048602 -410.32142 0 Loop time of 1.59211 on 1 procs for 1094 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.319770463 -410.321417277 -410.321417277 Force two-norm initial, final = 0.569069 5.9312e-06 Force max component initial, final = 0.465769 3.29197e-06 Final line search alpha, max atom move = 1 3.29197e-06 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.15 | 1.15 | 1.15 | 0.0 | 72.23 Neigh | 0.26333 | 0.26333 | 0.26333 | 0.0 | 16.54 Comm | 0.056495 | 0.056495 | 0.056495 | 0.0 | 3.55 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.0012028 | 0.0012028 | 0.0012028 | 0.0 | 0.08 Other | | 0.1208 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22652 ave 22652 max 22652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22652 Ave neighs/atom = 195.276 Neighbor list builds = 490 Dangerous builds = 459 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614711 -410.35493 -410.35493 -113.40385 216.53817 -178.95019 -377.79954 -410.35493 0 614800 -410.35579 -410.35579 -17.955603 -20.588704 -29.261786 -4.0163186 -410.35579 0 614900 -410.35581 -410.35581 -15.850765 -21.387753 -32.004142 5.8396006 -410.35581 0 615000 -410.35582 -410.35582 -3.8956407 -5.6376542 -8.2935522 2.2442842 -410.35582 0 615100 -410.35582 -410.35582 3.0470432 4.5359752 6.6955336 -2.0903792 -410.35582 0 615200 -410.35582 -410.35582 1.7455712 2.5769682 3.7893305 -1.1295851 -410.35582 0 615300 -410.35582 -410.35582 0.84632385 1.2184996 1.7707929 -0.45032089 -410.35582 0 615400 -410.35582 -410.35582 1.1269725 1.5715656 2.2450072 -0.43565537 -410.35582 0 615500 -410.35582 -410.35582 0.79311625 1.1312734 1.6320844 -0.38400906 -410.35582 0 615600 -410.35582 -410.35582 0.63264016 0.86610975 1.2231945 -0.19138378 -410.35582 0 615700 -410.35582 -410.35582 0.40382566 0.61052809 0.9029009 -0.301952 -410.35582 0 615800 -410.35582 -410.35582 0.095892446 0.097828502 0.11369035 0.076158489 -410.35582 0 615900 -410.35582 -410.35582 0.017428414 0.0018442407 0.02633285 0.024108151 -410.35582 0 616000 -410.35582 -410.35582 0.01127637 -0.00091195095 0.016210059 0.018531003 -410.35582 0 616100 -410.35582 -410.35582 0.0067748812 0.012781421 0.0046378108 0.0029054116 -410.35582 0 616200 -410.35582 -410.35582 0.00027747587 0.00014264803 0.0003966122 0.00029316739 -410.35582 0 616300 -410.35582 -410.35582 1.301144e-05 1.7330531e-05 9.5774614e-06 1.2126327e-05 -410.35582 0 616400 -410.35582 -410.35582 2.5816576e-06 3.5237041e-06 2.6722577e-06 1.5490108e-06 -410.35582 0 616500 -410.35582 -410.35582 -2.0506704e-09 -1.7221983e-09 -9.3869246e-09 4.9571117e-09 -410.35582 0 616600 -410.35582 -410.35582 3.5620035e-10 -3.6805204e-09 7.5161846e-09 -2.7670632e-09 -410.35582 0 616695 -410.35582 -410.35582 2.1056408e-09 3.3900052e-09 1.5367082e-09 1.3902092e-09 -410.35582 0 Loop time of 2.54504 on 1 procs for 1984 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.354926066 -410.355819989 -410.355819989 Force two-norm initial, final = 0.418781 3.7602e-12 Force max component initial, final = 0.323527 2.90211e-12 Final line search alpha, max atom move = 1 2.90211e-12 Iterations, force evaluations = 1984 3968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0737 | 2.0737 | 2.0737 | 0.0 | 81.48 Neigh | 0.17112 | 0.17112 | 0.17112 | 0.0 | 6.72 Comm | 0.080125 | 0.080125 | 0.080125 | 0.0 | 3.15 Output | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.02 Modify | 0.0021107 | 0.0021107 | 0.0021107 | 0.0 | 0.08 Other | | 0.2176 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22664 ave 22664 max 22664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22664 Ave neighs/atom = 195.379 Neighbor list builds = 314 Dangerous builds = 283 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616695 -410.37282 -410.37282 -51.795359 180.64477 -144.10446 -191.92638 -410.37282 0 616700 -410.37299 -410.37299 -45.775163 -19.238717 -183.46635 65.379576 -410.37299 0 616800 -410.37306 -410.37306 6.0661664 4.1189106 4.2694622 9.8101263 -410.37306 0 616900 -410.37306 -410.37306 1.860003 2.1528757 3.0513822 0.37575104 -410.37306 0 617000 -410.37306 -410.37306 -0.1222139 -0.37240501 0.15118036 -0.14541705 -410.37306 0 617079 -410.37306 -410.37306 -0.027021163 0.032693945 -0.020649271 -0.093108163 -410.37306 0 Loop time of 0.533599 on 1 procs for 384 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 = -410.372821881 -410.373060978 -410.373060978 Force two-norm initial, final = 0.263605 9.26873e-05 Force max component initial, final = 0.164341 7.97299e-05 Final line search alpha, max atom move = 1 7.97299e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42026 | 0.42026 | 0.42026 | 0.0 | 78.76 Neigh | 0.05023 | 0.05023 | 0.05023 | 0.0 | 9.41 Comm | 0.017481 | 0.017481 | 0.017481 | 0.0 | 3.28 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.08 Other | | 0.04513 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22816 ave 22816 max 22816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22816 Ave neighs/atom = 196.69 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 : 617079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617079 -410.36849 -410.36849 -15.862207 77.318078 -115.07933 -9.8253664 -410.36849 0 617100 -410.36852 -410.36852 -5.4138128 0.80680204 -12.217301 -4.8309394 -410.36852 0 617200 -410.36852 -410.36852 -1.9818946 -1.0130686 -0.77881324 -4.1538019 -410.36852 0 617281 -410.36852 -410.36852 0.099360627 0.056327388 -0.00396092 0.24571541 -410.36852 0 Loop time of 0.243772 on 1 procs for 202 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 = -410.368487536 -410.368517207 -410.368517207 Force two-norm initial, final = 0.121111 0.000230374 Force max component initial, final = 0.0985349 0.000210388 Final line search alpha, max atom move = 1 0.000210388 Iterations, force evaluations = 202 404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21288 | 0.21288 | 0.21288 | 0.0 | 87.33 Neigh | 0.00137 | 0.00137 | 0.00137 | 0.0 | 0.56 Comm | 0.0070488 | 0.0070488 | 0.0070488 | 0.0 | 2.89 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.09 Other | | 0.02221 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617281 -410.34082 -410.34082 38.477985 -41.374905 -76.143448 232.95231 -410.34082 0 617300 -410.34123 -410.34123 -7.3226066 39.697399 -31.803145 -29.862073 -410.34123 0 617400 -410.34127 -410.34127 -7.6266695 -3.0372021 -3.8267125 -16.016094 -410.34127 0 617500 -410.34127 -410.34127 2.8751345 -2.0964461 2.0799723 8.6418772 -410.34127 0 617600 -410.34127 -410.34127 -0.034565639 -0.063863077 -0.021829484 -0.018004357 -410.34127 0 617700 -410.34127 -410.34127 0.018452923 -0.0086159075 0.026003746 0.03797093 -410.34127 0 617800 -410.34127 -410.34127 0.0099591383 0.012476601 0.010163821 0.0072369931 -410.34127 0 617900 -410.34127 -410.34127 0.0035143312 0.0031381655 0.0020182069 0.0053866213 -410.34127 0 617944 -410.34127 -410.34127 0.00053968672 0.00066699317 9.3983194e-05 0.00085808381 -410.34127 0 Loop time of 0.821746 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 = -410.340816985 -410.341269598 -410.341269598 Force two-norm initial, final = 0.230489 9.5618e-07 Force max component initial, final = 0.199459 7.34654e-07 Final line search alpha, max atom move = 1 7.34654e-07 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69871 | 0.69871 | 0.69871 | 0.0 | 85.03 Neigh | 0.0237 | 0.0237 | 0.0237 | 0.0 | 2.88 Comm | 0.024395 | 0.024395 | 0.024395 | 0.0 | 2.97 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.09 Other | | 0.0741 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617944 -410.29351 -410.29351 113.05193 -125.7868 -40.814647 505.75725 -410.29351 0 618000 -410.29498 -410.29498 -32.22047 -39.077597 -49.090688 -8.4931264 -410.29498 0 618100 -410.295 -410.295 0.53648635 4.3546073 3.5649363 -6.3100845 -410.295 0 618200 -410.295 -410.295 -0.66958955 -1.1167638 -0.6882071 -0.20379774 -410.295 0 618300 -410.295 -410.295 -0.67919995 -0.71227521 -0.52022271 -0.80510193 -410.295 0 618400 -410.295 -410.295 0.55469663 0.31608029 0.53518159 0.812828 -410.295 0 618500 -410.295 -410.295 -0.10468743 0.057947061 -0.23544025 -0.13656911 -410.295 0 618600 -410.295 -410.295 -0.077498294 -0.10955573 -0.020861809 -0.10207734 -410.295 0 618700 -410.295 -410.295 0.0033097369 0.00226757 -0.0042157103 0.011877351 -410.295 0 618800 -410.295 -410.295 -0.0025157828 -0.0086112583 -0.0049588607 0.0060227706 -410.295 0 618900 -410.295 -410.295 -0.00044523019 -0.0026663658 0.0027630905 -0.0014324153 -410.295 0 619000 -410.295 -410.295 3.7882204e-06 3.3330943e-05 1.3545095e-05 -3.5511377e-05 -410.295 0 619100 -410.295 -410.295 -4.8086457e-06 -5.1893661e-06 -3.8561332e-06 -5.3804379e-06 -410.295 0 619200 -410.295 -410.295 -5.323234e-09 3.0851808e-09 -1.9988326e-08 9.3344345e-10 -410.295 0 619254 -410.295 -410.295 4.4549189e-09 7.7668572e-09 6.4653277e-09 -8.6742805e-10 -410.295 0 Loop time of 1.58633 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 = -410.293509115 -410.294998362 -410.294998362 Force two-norm initial, final = 0.4746 1.54408e-11 Force max component initial, final = 0.433057 6.65196e-12 Final line search alpha, max atom move = 1 6.65196e-12 Iterations, force evaluations = 1310 2620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.355 | 1.355 | 1.355 | 0.0 | 85.41 Neigh | 0.042176 | 0.042176 | 0.042176 | 0.0 | 2.66 Comm | 0.047172 | 0.047172 | 0.047172 | 0.0 | 2.97 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.02 Modify | 0.0013709 | 0.0013709 | 0.0013709 | 0.0 | 0.09 Other | | 0.1404 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22792 ave 22792 max 22792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22792 Ave neighs/atom = 196.483 Neighbor list builds = 77 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619254 -410.23116 -410.23116 158.74915 -207.61909 -25.016581 708.88311 -410.23116 0 619300 -410.23382 -410.23382 -19.956266 -42.984536 -7.5675135 -9.3167484 -410.23382 0 619400 -410.23388 -410.23388 -0.41121838 -1.1604002 0.11370866 -0.1869636 -410.23388 0 619500 -410.23388 -410.23388 -0.51658402 -1.1663628 -0.52590883 0.14251958 -410.23388 0 619600 -410.23388 -410.23388 0.08788188 -0.093556432 0.49336865 -0.13616658 -410.23388 0 619700 -410.23388 -410.23388 -0.0042688164 -0.06358125 -0.13595176 0.18672656 -410.23388 0 619800 -410.23388 -410.23388 -0.02196722 0.0055567414 -0.077838435 0.0063800342 -410.23388 0 619900 -410.23388 -410.23388 -0.0026961529 -0.0048097724 -0.0032425395 -3.6146761e-05 -410.23388 0 620000 -410.23388 -410.23388 -0.00011964945 -8.6065085e-05 -0.00010855066 -0.00016433261 -410.23388 0 620025 -410.23388 -410.23388 0.00095598542 -2.636142e-05 0.0011989645 0.0016953531 -410.23388 0 Loop time of 0.976932 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 = -410.231162424 -410.233880223 -410.233880223 Force two-norm initial, final = 0.667554 1.89162e-06 Force max component initial, final = 0.607045 1.45156e-06 Final line search alpha, max atom move = 1 1.45156e-06 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82838 | 0.82838 | 0.82838 | 0.0 | 84.79 Neigh | 0.030756 | 0.030756 | 0.030756 | 0.0 | 3.15 Comm | 0.029265 | 0.029265 | 0.029265 | 0.0 | 3.00 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.09 Other | | 0.08747 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22772 ave 22772 max 22772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22772 Ave neighs/atom = 196.31 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 : 620025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620025 -410.16022 -410.16022 221.04899 -206.26019 6.1852528 863.2219 -410.16022 0 620100 -410.16396 -410.16396 -8.1190874 -0.19866066 -33.122744 8.9641424 -410.16396 0 620200 -410.16401 -410.16401 -0.26143944 -0.19418938 -0.44818218 -0.14194677 -410.16401 0 620300 -410.16401 -410.16401 0.48071892 0.55890932 0.084077918 0.79916951 -410.16401 0 620400 -410.16401 -410.16401 0.052812879 0.066602987 -0.11781797 0.20965362 -410.16401 0 620500 -410.16401 -410.16401 0.004380515 -0.0061973127 0.00392696 0.015411898 -410.16401 0 620600 -410.16401 -410.16401 0.001377692 -0.00014690443 0.0039560416 0.00032393898 -410.16401 0 620700 -410.16401 -410.16401 0.00057950917 0.0012402431 0.0021358254 -0.001637541 -410.16401 0 620800 -410.16401 -410.16401 1.2739689e-05 2.5541315e-05 3.3822272e-06 9.2955239e-06 -410.16401 0 620900 -410.16401 -410.16401 -1.5856126e-07 -1.6164512e-07 -1.7401711e-07 -1.4002155e-07 -410.16401 0 620908 -410.16401 -410.16401 4.1742153e-09 3.3065457e-08 -1.9666362e-08 -8.7644924e-10 -410.16401 0 Loop time of 1.11631 on 1 procs for 883 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.160219062 -410.164007903 -410.164007903 Force two-norm initial, final = 0.800312 3.50685e-11 Force max component initial, final = 0.739325 2.83319e-11 Final line search alpha, max atom move = 1 2.83319e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94561 | 0.94561 | 0.94561 | 0.0 | 84.71 Neigh | 0.036901 | 0.036901 | 0.036901 | 0.0 | 3.31 Comm | 0.03317 | 0.03317 | 0.03317 | 0.0 | 2.97 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.02 Modify | 0.00097299 | 0.00097299 | 0.00097299 | 0.0 | 0.09 Other | | 0.09943 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22760 ave 22760 max 22760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22760 Ave neighs/atom = 196.207 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 : 620908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620908 -410.08659 -410.08659 205.10085 -308.34641 -2.8573825 926.50636 -410.08659 0 621000 -410.09072 -410.09072 3.4828559 5.0448055 0.87819288 4.5255692 -410.09072 0 621100 -410.09074 -410.09074 0.7406614 0.47505111 0.52934727 1.2175858 -410.09074 0 621200 -410.09074 -410.09074 0.3575465 0.36815968 0.49568199 0.20879783 -410.09074 0 621300 -410.09074 -410.09074 -0.039155648 -0.10558229 0.12478897 -0.13667363 -410.09074 0 621400 -410.09074 -410.09074 0.00026062317 0.00014017826 -0.00051351053 0.0011552018 -410.09074 0 621441 -410.09074 -410.09074 0.0018510333 0.0021425558 0.00052387369 0.0028866704 -410.09074 0 Loop time of 0.670198 on 1 procs for 533 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.08658761 -410.090740948 -410.090740948 Force two-norm initial, final = 0.876388 3.13662e-06 Force max component initial, final = 0.793694 2.47237e-06 Final line search alpha, max atom move = 1 2.47237e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55331 | 0.55331 | 0.55331 | 0.0 | 82.56 Neigh | 0.038149 | 0.038149 | 0.038149 | 0.0 | 5.69 Comm | 0.020575 | 0.020575 | 0.020575 | 0.0 | 3.07 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.08 Other | | 0.05747 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22792 ave 22792 max 22792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22792 Ave neighs/atom = 196.483 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 : 621441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621441 -410.0597 -410.0597 87.265816 45.30317 -163.23498 379.72925 -410.0597 0 621500 -410.06036 -410.06036 -2.563805 -4.6566515 -0.87571205 -2.1590515 -410.06036 0 621600 -410.06037 -410.06037 -0.54227787 -1.1911601 -0.13505282 -0.30062071 -410.06037 0 621700 -410.06037 -410.06037 -0.35260152 0.1607829 -0.13805046 -1.080537 -410.06037 0 621800 -410.06037 -410.06037 0.26955887 0.46744952 0.02482941 0.31639767 -410.06037 0 621900 -410.06037 -410.06037 0.040586119 0.028636137 0.081385137 0.011737082 -410.06037 0 621903 -410.06037 -410.06037 -0.011902009 -0.01877024 -0.026346319 0.009410532 -410.06037 0 Loop time of 0.559049 on 1 procs for 462 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.059699484 -410.060371304 -410.060371304 Force two-norm initial, final = 0.370563 3.0098e-05 Force max component initial, final = 0.325362 2.25787e-05 Final line search alpha, max atom move = 1 2.25787e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47958 | 0.47958 | 0.47958 | 0.0 | 85.79 Neigh | 0.014585 | 0.014585 | 0.014585 | 0.0 | 2.61 Comm | 0.016085 | 0.016085 | 0.016085 | 0.0 | 2.88 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.09 Other | | 0.0482 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22780 ave 22780 max 22780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22780 Ave neighs/atom = 196.379 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 : 621903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621903 -409.98058 -409.98058 191.80271 -338.73301 -38.320229 952.46137 -409.98058 0 622000 -409.98475 -409.98475 -1.2312365 0.078344303 -2.5753579 -1.1966959 -409.98475 0 622100 -409.98478 -409.98478 0.29544883 0.26410386 -0.028291128 0.65053376 -409.98478 0 622200 -409.98478 -409.98478 0.73280531 0.40239339 0.38217399 1.4138485 -409.98478 0 622300 -409.98478 -409.98478 0.01236333 0.011023166 0.010153513 0.01591331 -409.98478 0 622400 -409.98478 -409.98478 0.0012211858 0.0038715784 0.0029346895 -0.0031427106 -409.98478 0 622500 -409.98478 -409.98478 0.0021447315 0.0014562152 0.00076912706 0.0042088522 -409.98478 0 622600 -409.98478 -409.98478 0.00011206483 2.4015822e-06 0.00023346121 0.00010033169 -409.98478 0 622636 -409.98478 -409.98478 -4.0512457e-06 -2.199733e-05 -4.3077349e-06 1.4151328e-05 -409.98478 0 Loop time of 0.946394 on 1 procs for 733 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.980576523 -409.984778463 -409.984778463 Force two-norm initial, final = 0.906705 2.41078e-08 Force max component initial, final = 0.816167 1.88583e-08 Final line search alpha, max atom move = 1 1.88583e-08 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79647 | 0.79647 | 0.79647 | 0.0 | 84.16 Neigh | 0.04028 | 0.04028 | 0.04028 | 0.0 | 4.26 Comm | 0.027693 | 0.027693 | 0.027693 | 0.0 | 2.93 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.09 Other | | 0.08098 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22992 ave 22992 max 22992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22992 Ave neighs/atom = 198.207 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 : 622636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622636 -409.91082 -409.91082 136.36075 -379.14635 -65.662755 853.89136 -409.91082 0 622700 -409.91417 -409.91417 13.993846 9.1167781 17.769509 15.095249 -409.91417 0 622800 -409.91421 -409.91421 0.59616139 1.7138141 1.7986948 -1.7240247 -409.91421 0 622900 -409.91421 -409.91421 0.74089285 1.4546541 0.90648315 -0.13845871 -409.91421 0 623000 -409.91421 -409.91421 -0.043592288 -0.18946418 0.15797335 -0.099286028 -409.91421 0 623100 -409.91421 -409.91421 -0.0035963498 -0.011107018 0.0032273792 -0.0029094102 -409.91421 0 623200 -409.91421 -409.91421 -0.00016277668 0.00018791715 -0.00065829554 -1.7951639e-05 -409.91421 0 623300 -409.91421 -409.91421 -7.8038409e-05 -0.00058212259 -6.5116531e-05 0.00041312389 -409.91421 0 623302 -409.91421 -409.91421 -0.00067852256 -0.00035492078 -0.00096027635 -0.00072037054 -409.91421 0 Loop time of 0.816456 on 1 procs for 666 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.910816554 -409.914211723 -409.914211723 Force two-norm initial, final = 0.838164 1.1136e-06 Force max component initial, final = 0.731842 8.23107e-07 Final line search alpha, max atom move = 1 8.23107e-07 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69546 | 0.69546 | 0.69546 | 0.0 | 85.18 Neigh | 0.026989 | 0.026989 | 0.026989 | 0.0 | 3.31 Comm | 0.023449 | 0.023449 | 0.023449 | 0.0 | 2.87 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.08 Other | | 0.06972 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22992 ave 22992 max 22992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22992 Ave neighs/atom = 198.207 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 : 623302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623302 -409.84868 -409.84868 106.37085 -351.30094 -69.120679 739.53416 -409.84868 0 623400 -409.85125 -409.85125 -4.2552479 -1.180367 -7.5227371 -4.0626395 -409.85125 0 623500 -409.85127 -409.85127 -1.4993728 -4.0099708 -1.0033188 0.51517119 -409.85127 0 623600 -409.85127 -409.85127 -0.15480196 -0.38613842 0.41716437 -0.49543183 -409.85127 0 623700 -409.85127 -409.85127 -0.00467997 -0.01579672 -0.0023370166 0.0040938264 -409.85127 0 623800 -409.85127 -409.85127 1.5047811e-05 4.9791081e-06 1.2465992e-05 2.7698332e-05 -409.85127 0 623900 -409.85127 -409.85127 1.5345109e-07 8.6795212e-07 2.089384e-07 -6.1653726e-07 -409.85127 0 624000 -409.85127 -409.85127 -2.1720704e-08 -2.2350989e-08 -1.7914503e-09 -4.1019672e-08 -409.85127 0 624100 -409.85127 -409.85127 -4.5465911e-09 -1.485569e-09 -6.6583637e-09 -5.4958406e-09 -409.85127 0 624155 -409.85127 -409.85127 -1.0107702e-10 -1.217349e-09 -1.8182087e-10 1.0959389e-09 -409.85127 0 Loop time of 1.01545 on 1 procs for 853 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.848677874 -409.851265914 -409.851265914 Force two-norm initial, final = 0.735352 1.82694e-12 Force max component initial, final = 0.633923 1.04387e-12 Final line search alpha, max atom move = 1 1.04387e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87468 | 0.87468 | 0.87468 | 0.0 | 86.14 Neigh | 0.024355 | 0.024355 | 0.024355 | 0.0 | 2.40 Comm | 0.028693 | 0.028693 | 0.028693 | 0.0 | 2.83 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.09 Other | | 0.08668 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 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 : 624155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624155 -409.79623 -409.79623 74.365546 -303.76833 -71.838394 598.70337 -409.79623 0 624200 -409.79795 -409.79795 -32.510259 -37.971652 -9.323567 -50.235559 -409.79795 0 624300 -409.798 -409.798 -7.0241606 -5.3787951 -9.3736293 -6.3200573 -409.798 0 624400 -409.79801 -409.79801 0.054187631 0.84942057 0.25841667 -0.94527435 -409.79801 0 624500 -409.79801 -409.79801 -0.39189447 -1.0137638 -0.10719615 -0.054723471 -409.79801 0 624600 -409.79801 -409.79801 0.014823801 0.015301438 -0.0041090785 0.033279043 -409.79801 0 624700 -409.79801 -409.79801 0.0026454808 0.0027625451 0.002250774 0.0029231233 -409.79801 0 624800 -409.79801 -409.79801 0.00047689651 0.00046260207 0.00061693131 0.00035115617 -409.79801 0 624900 -409.79801 -409.79801 -5.1679275e-07 -2.0181467e-05 -2.2727785e-05 4.1358874e-05 -409.79801 0 625000 -409.79801 -409.79801 -3.681221e-09 1.211987e-08 -2.7792773e-09 -2.0384255e-08 -409.79801 0 625100 -409.79801 -409.79801 5.9567495e-09 1.0640151e-08 7.470469e-09 -2.403717e-10 -409.79801 0 625120 -409.79801 -409.79801 -4.7874915e-09 -4.4564185e-09 -4.0790185e-09 -5.8270374e-09 -409.79801 0 Loop time of 1.28188 on 1 procs for 965 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.796229199 -409.798005912 -409.798005912 Force two-norm initial, final = 0.60493 7.66939e-12 Force max component initial, final = 0.513269 4.99476e-12 Final line search alpha, max atom move = 1 4.99476e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0609 | 1.0609 | 1.0609 | 0.0 | 82.76 Neigh | 0.072908 | 0.072908 | 0.072908 | 0.0 | 5.69 Comm | 0.03821 | 0.03821 | 0.03821 | 0.0 | 2.98 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.02 Modify | 0.0011048 | 0.0011048 | 0.0011048 | 0.0 | 0.09 Other | | 0.1085 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22996 ave 22996 max 22996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22996 Ave neighs/atom = 198.241 Neighbor list builds = 128 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625120 -409.75487 -409.75487 40.902122 -246.58988 -74.952656 444.2489 -409.75487 0 625200 -409.7559 -409.7559 0.92352201 -0.050672875 0.74999251 2.0712464 -409.7559 0 625300 -409.75591 -409.75591 1.8398453 2.9026888 1.0213666 1.5954806 -409.75591 0 625400 -409.75591 -409.75591 0.088899129 0.10370037 0.051104096 0.11189291 -409.75591 0 625500 -409.75591 -409.75591 -0.14357763 -0.20929148 -0.06958387 -0.15185753 -409.75591 0 625553 -409.75591 -409.75591 0.040524418 0.051116322 0.019923032 0.050533899 -409.75591 0 Loop time of 0.550186 on 1 procs for 433 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.75487276 -409.75590713 -409.75590713 Force two-norm initial, final = 0.460904 6.45689e-05 Force max component initial, final = 0.380895 4.38355e-05 Final line search alpha, max atom move = 1 4.38355e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45991 | 0.45991 | 0.45991 | 0.0 | 83.59 Neigh | 0.027383 | 0.027383 | 0.027383 | 0.0 | 4.98 Comm | 0.016149 | 0.016149 | 0.016149 | 0.0 | 2.94 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.09 Other | | 0.04618 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22980 ave 22980 max 22980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22980 Ave neighs/atom = 198.103 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625553 -409.72533 -409.72533 30.499404 -163.49139 -62.118136 317.10773 -409.72533 0 625600 -409.72585 -409.72585 -3.8018173 -1.1676736 -5.4268606 -4.8109178 -409.72585 0 625700 -409.72586 -409.72586 -0.45532922 -0.0158568 -0.60836001 -0.74177084 -409.72586 0 625800 -409.72586 -409.72586 -0.055042994 -0.047686723 -0.057009973 -0.060432286 -409.72586 0 625900 -409.72586 -409.72586 -0.014236596 -0.025266241 -0.030479956 0.013036409 -409.72586 0 626000 -409.72586 -409.72586 -0.00017532878 -0.00013534372 -0.00010343932 -0.00028720329 -409.72586 0 626100 -409.72586 -409.72586 -1.5924045e-06 1.0124168e-06 -6.9301054e-06 1.1404751e-06 -409.72586 0 626200 -409.72586 -409.72586 -1.9242883e-08 -1.9593793e-08 -1.5718761e-08 -2.2416094e-08 -409.72586 0 626276 -409.72586 -409.72586 -1.9811992e-09 -1.0139729e-08 4.0151304e-10 3.7946181e-09 -409.72586 0 Loop time of 0.851006 on 1 procs for 723 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.725330996 -409.725856171 -409.725856171 Force two-norm initial, final = 0.325278 9.60704e-12 Force max component initial, final = 0.271904 8.69545e-12 Final line search alpha, max atom move = 1 8.69545e-12 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73937 | 0.73937 | 0.73937 | 0.0 | 86.88 Neigh | 0.01404 | 0.01404 | 0.01404 | 0.0 | 1.65 Comm | 0.023567 | 0.023567 | 0.023567 | 0.0 | 2.77 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.09 Other | | 0.07313 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23000 ave 23000 max 23000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23000 Ave neighs/atom = 198.276 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 : 626276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626276 -409.70813 -409.70813 15.926835 -80.379406 -51.98136 180.14127 -409.70813 0 626300 -409.70829 -409.70829 -31.424879 -8.6246853 -65.942753 -19.707199 -409.70829 0 626400 -409.70831 -409.70831 0.18559265 0.23374549 0.036526695 0.28650577 -409.70831 0 626500 -409.70831 -409.70831 0.027091781 0.017780068 0.012019412 0.051475863 -409.70831 0 626600 -409.70831 -409.70831 -3.2386315e-05 -0.00049000816 0.00020649872 0.0001863505 -409.70831 0 626700 -409.70831 -409.70831 2.5571154e-08 8.2165566e-08 8.1591484e-08 -8.7043586e-08 -409.70831 0 626800 -409.70831 -409.70831 6.9898538e-09 1.1694526e-08 -1.1274337e-08 2.0549373e-08 -409.70831 0 626876 -409.70831 -409.70831 -1.4197098e-09 -4.4579945e-09 1.632144e-09 -1.433279e-09 -409.70831 0 Loop time of 0.726867 on 1 procs for 600 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.708128637 -409.708305165 -409.708305165 Force two-norm initial, final = 0.183764 4.34671e-12 Force max component initial, final = 0.15447 3.82293e-12 Final line search alpha, max atom move = 1 3.82293e-12 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63379 | 0.63379 | 0.63379 | 0.0 | 87.19 Neigh | 0.0088754 | 0.0088754 | 0.0088754 | 0.0 | 1.22 Comm | 0.020245 | 0.020245 | 0.020245 | 0.0 | 2.79 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.09 Other | | 0.06317 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22976 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 198.069 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 : 626876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626876 -409.70348 -409.70348 0.66275982 3.6505855 -42.607609 40.945303 -409.70348 0 626900 -409.7035 -409.7035 -0.5025843 1.2030314 1.098392 -3.8091764 -409.7035 0 627000 -409.7035 -409.7035 0.070210209 -0.8323719 0.54417813 0.49882439 -409.7035 0 627100 -409.7035 -409.7035 0.049350812 -0.017947037 -0.008230159 0.17422963 -409.7035 0 627200 -409.7035 -409.7035 0.008910188 0.043949177 0.0120399 -0.029258512 -409.7035 0 627300 -409.7035 -409.7035 -1.1557062e-05 -1.4285614e-05 -7.8080083e-06 -1.2577562e-05 -409.7035 0 627400 -409.7035 -409.7035 -9.7404154e-08 -7.4815883e-08 -7.0794905e-08 -1.4660167e-07 -409.7035 0 627500 -409.7035 -409.7035 2.9333172e-09 8.2702817e-10 5.9494291e-09 2.0234944e-09 -409.7035 0 627600 -409.7035 -409.7035 -7.2070565e-09 -8.2231094e-09 -2.2108145e-09 -1.1187245e-08 -409.7035 0 627667 -409.7035 -409.7035 3.2766224e-09 4.283101e-09 1.0499945e-09 4.4967716e-09 -409.7035 0 Loop time of 0.959285 on 1 procs for 791 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.703484084 -409.703500952 -409.703500952 Force two-norm initial, final = 0.0537467 5.62918e-12 Force max component initial, final = 0.0365367 3.856e-12 Final line search alpha, max atom move = 1 3.856e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84359 | 0.84359 | 0.84359 | 0.0 | 87.94 Neigh | 0.0037279 | 0.0037279 | 0.0037279 | 0.0 | 0.39 Comm | 0.026191 | 0.026191 | 0.026191 | 0.0 | 2.73 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.09 Other | | 0.08471 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22976 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 198.069 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627667 -409.71148 -409.71148 -13.993935 87.975008 -33.452406 -96.504407 -409.71148 0 627700 -409.71153 -409.71153 1.341455 0.12347123 3.3904302 0.51046368 -409.71153 0 627800 -409.71153 -409.71153 0.47327675 0.48751522 0.33924448 0.59307056 -409.71153 0 627900 -409.71153 -409.71153 0.48193105 0.8739629 0.60163134 -0.029801095 -409.71153 0 628000 -409.71153 -409.71153 0.48612485 0.41531301 0.55075495 0.49230658 -409.71153 0 628100 -409.71153 -409.71153 4.7266382e-05 0.00077733118 -0.0019746669 0.0013391349 -409.71153 0 628101 -409.71153 -409.71153 4.1310442e-05 -0.00011819848 0.0003567506 -0.0001146208 -409.71153 0 Loop time of 0.518307 on 1 procs for 434 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.71147743 -409.711530354 -409.711530354 Force two-norm initial, final = 0.119248 9.0533e-07 Force max component initial, final = 0.0827544 3.05927e-07 Final line search alpha, max atom move = 1 3.05927e-07 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4554 | 0.4554 | 0.4554 | 0.0 | 87.86 Neigh | 0.0034797 | 0.0034797 | 0.0034797 | 0.0 | 0.67 Comm | 0.014126 | 0.014126 | 0.014126 | 0.0 | 2.73 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.09 Other | | 0.04475 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22968 ave 22968 max 22968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22968 Ave neighs/atom = 198 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 : 628101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628101 -409.73205 -409.73205 -26.774881 172.14292 -23.983453 -228.48411 -409.73205 0 628200 -409.73233 -409.73233 -1.1015537 -0.86506011 -2.5458952 0.10629416 -409.73233 0 628300 -409.73233 -409.73233 0.1982931 0.17523532 0.29471893 0.12492505 -409.73233 0 628400 -409.73233 -409.73233 0.1389821 0.46435069 -0.0060060021 -0.041398377 -409.73233 0 628500 -409.73233 -409.73233 0.069952082 -0.014154852 0.15479716 0.069213933 -409.73233 0 628600 -409.73233 -409.73233 0.00027252909 0.00054663177 1.9525242e-05 0.00025143025 -409.73233 0 628682 -409.73233 -409.73233 -2.1899915e-05 9.3897828e-05 -0.00011589441 -4.3703161e-05 -409.73233 0 Loop time of 0.701266 on 1 procs for 581 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.732052963 -409.732331257 -409.732331257 Force two-norm initial, final = 0.255346 2.53537e-07 Force max component initial, final = 0.195926 9.93811e-08 Final line search alpha, max atom move = 1 9.93811e-08 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61125 | 0.61125 | 0.61125 | 0.0 | 87.16 Neigh | 0.0094678 | 0.0094678 | 0.0094678 | 0.0 | 1.35 Comm | 0.019491 | 0.019491 | 0.019491 | 0.0 | 2.78 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.09 Other | | 0.06031 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22976 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 198.069 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 : 628682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628682 -409.765 -409.765 -36.360791 255.77191 -13.652727 -351.20156 -409.765 0 628700 -409.76562 -409.76562 5.1205632 -2.3718878 -7.5138306 25.247408 -409.76562 0 628800 -409.76567 -409.76567 -1.3947226 -1.2997511 -1.5448841 -1.3395325 -409.76567 0 628900 -409.76567 -409.76567 0.24806369 -0.89613451 0.33763108 1.3026945 -409.76567 0 628953 -409.76567 -409.76567 -0.0090970912 0.035125328 -0.012174021 -0.05024258 -409.76567 0 Loop time of 0.333828 on 1 procs for 271 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.764998811 -409.765672356 -409.765672356 Force two-norm initial, final = 0.387326 7.68934e-05 Force max component initial, final = 0.301145 4.30857e-05 Final line search alpha, max atom move = 1 4.30857e-05 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28209 | 0.28209 | 0.28209 | 0.0 | 84.50 Neigh | 0.013867 | 0.013867 | 0.013867 | 0.0 | 4.15 Comm | 0.0096796 | 0.0096796 | 0.0096796 | 0.0 | 2.90 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.02 Modify | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.09 Other | | 0.02784 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22956 ave 22956 max 22956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22956 Ave neighs/atom = 197.897 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 : 628953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628953 -409.8099 -409.8099 -41.268024 338.53961 -1.855774 -460.4879 -409.8099 0 629000 -409.81103 -409.81103 0.47007138 14.6912 17.754148 -31.035134 -409.81103 0 629100 -409.81109 -409.81109 -6.3567986 -0.4374164 -0.86769069 -17.765289 -409.81109 0 629200 -409.8111 -409.8111 -6.9073592 -6.4407189 -6.9129041 -7.3684547 -409.8111 0 629300 -409.8111 -409.8111 -0.60886068 -0.12346821 -0.019250231 -1.6838636 -409.8111 0 629400 -409.8111 -409.8111 -0.18076839 -0.096484249 -0.038916715 -0.40690422 -409.8111 0 629500 -409.8111 -409.8111 -0.065179063 -0.156708 -0.053379972 0.014550784 -409.8111 0 629600 -409.8111 -409.8111 -0.02754792 0.022911402 -0.037572843 -0.067982319 -409.8111 0 629642 -409.8111 -409.8111 -0.030793282 -0.043592226 0.029093247 -0.077880868 -409.8111 0 Loop time of 0.97928 on 1 procs for 689 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.809896239 -409.811099956 -409.811099956 Force two-norm initial, final = 0.509701 8.24375e-05 Force max component initial, final = 0.394831 6.67856e-05 Final line search alpha, max atom move = 1 6.67856e-05 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73916 | 0.73916 | 0.73916 | 0.0 | 75.48 Neigh | 0.13218 | 0.13218 | 0.13218 | 0.0 | 13.50 Comm | 0.032472 | 0.032472 | 0.032472 | 0.0 | 3.32 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.08 Other | | 0.07453 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22952 ave 22952 max 22952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22952 Ave neighs/atom = 197.862 Neighbor list builds = 242 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629642 -409.86593 -409.86593 -58.683411 394.75401 7.9688281 -578.77308 -409.86593 0 629700 -409.86777 -409.86777 -23.765664 -48.089233 -12.971912 -10.235846 -409.86777 0 629800 -409.86781 -409.86781 -0.42298587 -0.15063534 -0.73946162 -0.37886064 -409.86781 0 629900 -409.86781 -409.86781 -0.37654558 -0.49655288 -0.27380679 -0.35927707 -409.86781 0 630000 -409.86781 -409.86781 -0.00096215661 -0.0038240368 0.0086596134 -0.0077220465 -409.86781 0 630100 -409.86781 -409.86781 -0.00087530834 0.00057036995 0.0044331917 -0.0076294867 -409.86781 0 630200 -409.86781 -409.86781 -0.0001011912 -5.1404247e-05 9.6234246e-05 -0.00034840361 -409.86781 0 630265 -409.86781 -409.86781 0.00018898517 5.2141296e-05 0.00025047511 0.0002643391 -409.86781 0 Loop time of 0.818073 on 1 procs for 623 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.865932452 -409.867806438 -409.867806438 Force two-norm initial, final = 0.625055 3.22717e-07 Force max component initial, final = 0.496213 2.26671e-07 Final line search alpha, max atom move = 1 2.26671e-07 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68488 | 0.68488 | 0.68488 | 0.0 | 83.72 Neigh | 0.039913 | 0.039913 | 0.039913 | 0.0 | 4.88 Comm | 0.023844 | 0.023844 | 0.023844 | 0.0 | 2.91 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.09 Other | | 0.06858 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22984 ave 22984 max 22984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22984 Ave neighs/atom = 198.138 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 : 630265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630265 -409.93142 -409.93142 -86.295601 422.72966 16.781915 -698.39838 -409.93142 0 630300 -409.93394 -409.93394 7.0549347 -9.2896298 84.491618 -54.037184 -409.93394 0 630400 -409.93406 -409.93406 0.60281085 0.96909467 -0.009427133 0.84876502 -409.93406 0 630500 -409.93406 -409.93406 -0.44536218 -0.38337234 -1.1195081 0.16679387 -409.93406 0 630569 -409.93406 -409.93406 0.023714235 0.033637338 0.016958173 0.020547194 -409.93406 0 Loop time of 0.402435 on 1 procs for 304 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.93142291 -409.934063782 -409.934063782 Force two-norm initial, final = 0.728532 4.20593e-05 Force max component initial, final = 0.598716 2.88243e-05 Final line search alpha, max atom move = 1 2.88243e-05 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32331 | 0.32331 | 0.32331 | 0.0 | 80.34 Neigh | 0.03401 | 0.03401 | 0.03401 | 0.0 | 8.45 Comm | 0.012542 | 0.012542 | 0.012542 | 0.0 | 3.12 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.08 Other | | 0.03219 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 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 : 630569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630569 -410.00396 -410.00396 -124.38215 406.4787 16.908107 -796.53325 -410.00396 0 630600 -410.00706 -410.00706 -27.210353 -87.293458 60.519531 -54.857132 -410.00706 0 630700 -410.00734 -410.00734 -2.4839998 1.545105 -6.0283877 -2.9687166 -410.00734 0 630800 -410.00735 -410.00735 -0.26841415 -0.30257598 0.4862815 -0.98894798 -410.00735 0 630900 -410.00735 -410.00735 -1.0560504 -2.1752039 -1.0026896 0.0097423086 -410.00735 0 631000 -410.00735 -410.00735 0.0021426492 0.1166567 -0.0614082 -0.04882055 -410.00735 0 631100 -410.00735 -410.00735 0.0027124526 0.0028217951 0.0033341561 0.0019814066 -410.00735 0 631200 -410.00735 -410.00735 0.00037905198 0.00064196236 0.00029063054 0.00020456305 -410.00735 0 631300 -410.00735 -410.00735 4.7481302e-08 3.8780482e-08 -8.8197437e-08 1.9186086e-07 -410.00735 0 631400 -410.00735 -410.00735 1.3411023e-09 -3.4226976e-09 -5.2696495e-09 1.2715654e-08 -410.00735 0 631500 -410.00735 -410.00735 -1.6883624e-09 -4.4990522e-09 1.5704894e-09 -2.1365243e-09 -410.00735 0 631577 -410.00735 -410.00735 1.748208e-09 2.4179457e-09 5.7471099e-09 -2.9204315e-09 -410.00735 0 Loop time of 1.28802 on 1 procs for 1008 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 = -410.003957311 -410.007347234 -410.007347234 Force two-norm initial, final = 0.799246 5.97154e-12 Force max component initial, final = 0.682762 4.9259e-12 Final line search alpha, max atom move = 1 4.9259e-12 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.09 | 1.09 | 1.09 | 0.0 | 84.63 Neigh | 0.048486 | 0.048486 | 0.048486 | 0.0 | 3.76 Comm | 0.037044 | 0.037044 | 0.037044 | 0.0 | 2.88 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.02 Modify | 0.0010822 | 0.0010822 | 0.0010822 | 0.0 | 0.08 Other | | 0.1111 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22761 ave 22761 max 22761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22761 Ave neighs/atom = 196.216 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 : 631577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631577 -410.08065 -410.08065 -182.35954 321.69905 13.859679 -882.63736 -410.08065 0 631600 -410.08421 -410.08421 -45.044987 -9.9812539 -2.1460064 -123.0077 -410.08421 0 631700 -410.08473 -410.08473 -13.288475 -20.945424 -8.332807 -10.587195 -410.08473 0 631800 -410.08474 -410.08474 -0.85520847 4.1306517 -3.827327 -2.8689502 -410.08474 0 631900 -410.08474 -410.08474 -0.03116333 -1.2494304 3.8708396 -2.7148992 -410.08474 0 632000 -410.08474 -410.08474 -1.1650932 0.48618923 -1.0570785 -2.9243903 -410.08474 0 632100 -410.08474 -410.08474 -0.036837052 -0.060503122 0.04341867 -0.093426706 -410.08474 0 632200 -410.08474 -410.08474 -0.008892977 -0.021794259 0.0038450287 -0.0087297003 -410.08474 0 632218 -410.08474 -410.08474 -0.0064942784 -0.013357881 0.00042163666 -0.0065465905 -410.08474 0 Loop time of 0.813523 on 1 procs for 641 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.080653813 -410.08474242 -410.08474242 Force two-norm initial, final = 0.841392 1.28113e-05 Force max component initial, final = 0.756451 1.14427e-05 Final line search alpha, max atom move = 1 1.14427e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67089 | 0.67089 | 0.67089 | 0.0 | 82.47 Neigh | 0.050707 | 0.050707 | 0.050707 | 0.0 | 6.23 Comm | 0.024369 | 0.024369 | 0.024369 | 0.0 | 3.00 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.08 Other | | 0.06677 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22781 ave 22781 max 22781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22781 Ave neighs/atom = 196.388 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 : 632218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632218 -410.15872 -410.15872 -236.73214 214.18599 32.006766 -956.38917 -410.15872 0 632300 -410.16321 -410.16321 -44.446805 -19.421349 -82.738491 -31.180574 -410.16321 0 632400 -410.16325 -410.16325 5.8536932 2.6304714 4.9983932 9.9322149 -410.16325 0 632500 -410.16325 -410.16325 -0.49584672 -1.5276023 -0.74621063 0.78627273 -410.16325 0 632600 -410.16325 -410.16325 0.73490749 1.0152068 2.2399417 -1.050426 -410.16325 0 632700 -410.16325 -410.16325 0.07339963 0.04217018 0.26249408 -0.084465372 -410.16325 0 632790 -410.16325 -410.16325 0.025186884 -0.0025786452 0.020574405 0.057564892 -410.16325 0 Loop time of 0.759489 on 1 procs for 572 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.158724813 -410.163251635 -410.163251635 Force two-norm initial, final = 0.877142 5.2892e-05 Force max component initial, final = 0.81949 4.93343e-05 Final line search alpha, max atom move = 1 4.93343e-05 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61573 | 0.61573 | 0.61573 | 0.0 | 81.07 Neigh | 0.058983 | 0.058983 | 0.058983 | 0.0 | 7.77 Comm | 0.02299 | 0.02299 | 0.02299 | 0.0 | 3.03 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.08 Other | | 0.06104 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22776 ave 22776 max 22776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22776 Ave neighs/atom = 196.345 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 : 632790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632790 -410.2349 -410.2349 -311.13881 29.386448 13.73625 -976.53914 -410.2349 0 632800 -410.23864 -410.23864 -91.88249 -112.78332 -46.12668 -116.73747 -410.23864 0 632900 -410.23942 -410.23942 -3.5843578 -10.593674 3.852609 -4.0120082 -410.23942 0 633000 -410.23943 -410.23943 -1.0520961 -1.0368264 -0.1844038 -1.9350581 -410.23943 0 633100 -410.23943 -410.23943 -0.82111595 -0.96640261 -0.35109421 -1.145851 -410.23943 0 633200 -410.23943 -410.23943 -0.070117697 0.33344161 1.572533 -2.1163277 -410.23943 0 633300 -410.23943 -410.23943 0.018014263 0.036196404 -0.00028561621 0.018132001 -410.23943 0 633400 -410.23943 -410.23943 -0.0099474504 0.020156244 -0.0036680705 -0.046330525 -410.23943 0 633500 -410.23943 -410.23943 0.00072351323 -0.0011923659 0.002836176 0.00052672962 -410.23943 0 633573 -410.23943 -410.23943 -0.00024279767 4.1145625e-05 -0.00042368844 -0.00034585019 -410.23943 0 Loop time of 1.02692 on 1 procs for 783 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.23489958 -410.239432433 -410.239432433 Force two-norm initial, final = 0.873238 1.22746e-06 Force max component initial, final = 0.836544 3.62839e-07 Final line search alpha, max atom move = 1 3.62839e-07 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8562 | 0.8562 | 0.8562 | 0.0 | 83.38 Neigh | 0.053442 | 0.053442 | 0.053442 | 0.0 | 5.20 Comm | 0.030242 | 0.030242 | 0.030242 | 0.0 | 2.94 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.08 Other | | 0.086 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22808 ave 22808 max 22808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22808 Ave neighs/atom = 196.621 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 : 633573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633573 -410.30459 -410.30459 -311.40597 -61.857595 37.695254 -910.05556 -410.30459 0 633600 -410.30792 -410.30792 -126.52102 -23.255491 -187.52534 -168.78224 -410.30792 0 633700 -410.30831 -410.30831 -1.3941926 0.15381905 8.3761813 -12.712578 -410.30831 0 633800 -410.30831 -410.30831 -2.4447586 -3.6762076 -0.62604223 -3.032026 -410.30831 0 633900 -410.30831 -410.30831 0.34650544 1.6372948 0.19230349 -0.79008202 -410.30831 0 634000 -410.30831 -410.30831 0.14110825 0.22435779 0.1083121 0.090654857 -410.30831 0 634100 -410.30831 -410.30831 0.086492296 0.18652227 0.14199969 -0.069045074 -410.30831 0 634200 -410.30831 -410.30831 0.072636065 0.23075949 0.14098688 -0.15383818 -410.30831 0 634300 -410.30831 -410.30831 0.0024205167 -0.19793314 0.062865753 0.14232894 -410.30831 0 634396 -410.30831 -410.30831 0.00055691948 0.0025109192 0.00065955658 -0.0014997173 -410.30831 0 Loop time of 1.08364 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 = -410.304585084 -410.308314636 -410.308314636 Force two-norm initial, final = 0.813124 7.76402e-06 Force max component initial, final = 0.779358 2.14956e-06 Final line search alpha, max atom move = 1 2.14956e-06 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88789 | 0.88789 | 0.88789 | 0.0 | 81.94 Neigh | 0.072543 | 0.072543 | 0.072543 | 0.0 | 6.69 Comm | 0.032657 | 0.032657 | 0.032657 | 0.0 | 3.01 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.09 Other | | 0.08939 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22840 ave 22840 max 22840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22840 Ave neighs/atom = 196.897 Neighbor list builds = 123 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 : 634396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634396 -410.36171 -410.36171 -266.73079 -161.53684 77.930256 -716.58578 -410.36171 0 634400 -410.36252 -410.36252 -670.89772 -225.15379 -1418.0882 -369.45115 -410.36252 0 634500 -410.36397 -410.36397 0.69731137 0.11414528 0.38130546 1.5964834 -410.36397 0 634600 -410.36398 -410.36398 -7.4858467 -15.135987 -2.4603415 -4.8612113 -410.36398 0 634700 -410.36398 -410.36398 0.041899321 0.28325467 -0.0968109 -0.06074581 -410.36398 0 634800 -410.36398 -410.36398 0.0096920345 0.055999549 -0.0091719451 -0.0177515 -410.36398 0 634900 -410.36398 -410.36398 -0.00022864676 -0.00016287069 -0.00028643316 -0.00023663643 -410.36398 0 635000 -410.36398 -410.36398 -4.531089e-06 -5.7365374e-07 -7.0030913e-06 -6.016522e-06 -410.36398 0 635020 -410.36398 -410.36398 3.1668344e-06 4.1339648e-06 2.3728745e-06 2.9936639e-06 -410.36398 0 Loop time of 0.77959 on 1 procs for 624 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.361705076 -410.363980033 -410.363980033 Force two-norm initial, final = 0.656612 5.32818e-09 Force max component initial, final = 0.613506 3.53859e-09 Final line search alpha, max atom move = 1 3.53859e-09 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65141 | 0.65141 | 0.65141 | 0.0 | 83.56 Neigh | 0.039958 | 0.039958 | 0.039958 | 0.0 | 5.13 Comm | 0.022852 | 0.022852 | 0.022852 | 0.0 | 2.93 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.08 Other | | 0.06458 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22828 ave 22828 max 22828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22828 Ave neighs/atom = 196.793 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 : 635020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635020 -410.39886 -410.39886 -192.14663 -245.93986 122.98382 -453.48384 -410.39886 0 635100 -410.39976 -410.39976 2.8046194 0.36324989 -3.7809545 11.831563 -410.39976 0 635200 -410.39977 -410.39977 0.51145339 -0.60713723 -0.48323263 2.62473 -410.39977 0 635300 -410.39977 -410.39977 -0.41737935 1.7023612 1.9666847 -4.9211839 -410.39977 0 635400 -410.39977 -410.39977 0.25318144 0.046262129 0.31463411 0.39864809 -410.39977 0 635500 -410.39977 -410.39977 0.055712237 -0.1257328 0.26234345 0.030526057 -410.39977 0 635503 -410.39977 -410.39977 -0.010329499 0.014945044 -0.0086588439 -0.037274697 -410.39977 0 Loop time of 0.677989 on 1 procs for 483 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.398856582 -410.39976887 -410.39976887 Force two-norm initial, final = 0.467512 4.75089e-05 Force max component initial, final = 0.388171 3.19077e-05 Final line search alpha, max atom move = 1 3.19077e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53911 | 0.53911 | 0.53911 | 0.0 | 79.52 Neigh | 0.062543 | 0.062543 | 0.062543 | 0.0 | 9.22 Comm | 0.020911 | 0.020911 | 0.020911 | 0.0 | 3.08 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.08 Other | | 0.05476 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22816 ave 22816 max 22816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22816 Ave neighs/atom = 196.69 Neighbor list builds = 116 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 : 635503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635503 -410.4113 -410.4113 -80.742646 -267.90573 177.73711 -152.05932 -410.4113 0 635600 -410.41145 -410.41145 4.9543296 9.2588344 7.8137601 -2.2096056 -410.41145 0 635700 -410.41145 -410.41145 3.765143 10.018981 0.485415 0.79103343 -410.41145 0 635800 -410.41145 -410.41145 -0.17289716 -0.10536289 -0.30766449 -0.1056641 -410.41145 0 635900 -410.41145 -410.41145 0.1008974 0.1924903 0.1310513 -0.020849392 -410.41145 0 636000 -410.41145 -410.41145 -0.049419423 0.00041069148 -0.082950811 -0.065718149 -410.41145 0 636100 -410.41145 -410.41145 0.071532576 -0.063512417 0.12057254 0.15753761 -410.41145 0 636200 -410.41145 -410.41145 -0.055286153 -0.061801139 -0.017679578 -0.086377742 -410.41145 0 636300 -410.41145 -410.41145 -0.0013202354 -0.00093987019 -0.0017914104 -0.0012294257 -410.41145 0 636400 -410.41145 -410.41145 -0.0027953176 -0.0046139879 -0.00035189712 -0.0034200678 -410.41145 0 636489 -410.41145 -410.41145 0.0009362252 0.001680647 -9.4358027e-06 0.0011374644 -410.41145 0 Loop time of 1.21952 on 1 procs for 986 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.411303092 -410.411449315 -410.411449315 Force two-norm initial, final = 0.306845 2.21224e-06 Force max component initial, final = 0.22929 1.43857e-06 Final line search alpha, max atom move = 1 1.43857e-06 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.062 | 1.062 | 1.062 | 0.0 | 87.08 Neigh | 0.015416 | 0.015416 | 0.015416 | 0.0 | 1.26 Comm | 0.03425 | 0.03425 | 0.03425 | 0.0 | 2.81 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.02 Modify | 0.0010993 | 0.0010993 | 0.0010993 | 0.0 | 0.09 Other | | 0.1066 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22836 ave 22836 max 22836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22836 Ave neighs/atom = 196.862 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 : 636489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636489 -410.39939 -410.39939 32.509395 -272.50782 227.23471 142.8013 -410.39939 0 636500 -410.39956 -410.39956 -49.919514 -42.82275 -94.93394 -12.001851 -410.39956 0 636600 -410.39959 -410.39959 5.7172767 4.4319803 -1.1241203 13.84397 -410.39959 0 636700 -410.39959 -410.39959 3.210093 2.1554706 1.0717039 6.4031045 -410.39959 0 636800 -410.39959 -410.39959 0.91012746 0.52085179 0.17870944 2.0308212 -410.39959 0 636900 -410.39959 -410.39959 0.5878086 0.34474769 0.1434108 1.2752673 -410.39959 0 637000 -410.39959 -410.39959 0.90400178 0.50564984 0.1654291 2.0409264 -410.39959 0 637100 -410.39959 -410.39959 0.55473672 0.30211966 0.08556076 1.2765297 -410.39959 0 637200 -410.39959 -410.39959 -0.04591455 -0.016242717 -0.067485537 -0.054015395 -410.39959 0 637280 -410.39959 -410.39959 -0.034073363 -0.043246405 -0.045315151 -0.013658534 -410.39959 0 Loop time of 1.02547 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 = -410.399390501 -410.399592518 -410.399592518 Force two-norm initial, final = 0.331366 6.56749e-05 Force max component initial, final = 0.233217 3.87752e-05 Final line search alpha, max atom move = 1 3.87752e-05 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87966 | 0.87966 | 0.87966 | 0.0 | 85.78 Neigh | 0.026738 | 0.026738 | 0.026738 | 0.0 | 2.61 Comm | 0.028966 | 0.028966 | 0.028966 | 0.0 | 2.82 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.0009377 | 0.0009377 | 0.0009377 | 0.0 | 0.09 Other | | 0.08896 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22712 ave 22712 max 22712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22712 Ave neighs/atom = 195.793 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 : 637280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637280 -410.36769 -410.36769 129.4957 -269.8386 265.048 393.27771 -410.36769 0 637300 -410.36841 -410.36841 -30.592042 -16.448849 -3.306925 -72.020352 -410.36841 0 637400 -410.36852 -410.36852 -9.1520357 -5.5186289 -0.49628045 -21.441198 -410.36852 0 637500 -410.36853 -410.36853 -2.6402087 -1.697881 -0.12670715 -6.0960379 -410.36853 0 637600 -410.36853 -410.36853 -2.4046081 -1.7607313 -0.92723874 -4.5258541 -410.36853 0 637700 -410.36853 -410.36853 1.4416393 0.94366018 0.1461421 3.2351155 -410.36853 0 637800 -410.36853 -410.36853 0.2876871 0.17684614 -0.01393971 0.70015487 -410.36853 0 637900 -410.36853 -410.36853 0.46229793 0.30081671 0.041220919 1.0448562 -410.36853 0 638000 -410.36853 -410.36853 0.72554828 0.83357914 1.4758133 -0.13274757 -410.36853 0 638095 -410.36853 -410.36853 0.0046389405 0.0058667192 -0.0034702712 0.011520373 -410.36853 0 Loop time of 1.20292 on 1 procs for 815 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.367694812 -410.368534281 -410.368534281 Force two-norm initial, final = 0.480619 1.20659e-05 Force max component initial, final = 0.336581 9.85849e-06 Final line search alpha, max atom move = 1 9.85849e-06 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88389 | 0.88389 | 0.88389 | 0.0 | 73.48 Neigh | 0.18762 | 0.18762 | 0.18762 | 0.0 | 15.60 Comm | 0.041004 | 0.041004 | 0.041004 | 0.0 | 3.41 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.07 Other | | 0.08933 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22668 ave 22668 max 22668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22668 Ave neighs/atom = 195.414 Neighbor list builds = 342 Dangerous builds = 310 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638095 -410.32244 -410.32244 167.83568 -349.37298 289.00328 563.87675 -410.32244 0 638100 -410.32359 -410.32359 -150.18495 -44.500332 -184.90166 -221.15285 -410.32359 0 638200 -410.32399 -410.32399 5.1244208 2.388089 -0.57613793 13.561311 -410.32399 0 638300 -410.32399 -410.32399 2.8401361 1.1498217 0.40302528 6.9675613 -410.32399 0 638400 -410.32399 -410.32399 0.65025324 0.13104216 -0.12961393 1.9493315 -410.32399 0 638500 -410.32399 -410.32399 0.071077588 -0.010980939 -0.25969235 0.48390605 -410.32399 0 638600 -410.32399 -410.32399 0.005556979 0.03515803 -0.00055293677 -0.017934156 -410.32399 0 638700 -410.32399 -410.32399 -0.0093257612 -0.0091836201 -0.0057441001 -0.013049564 -410.32399 0 638800 -410.32399 -410.32399 -0.096292987 -0.062565088 -0.16361539 -0.062698483 -410.32399 0 638900 -410.32399 -410.32399 -1.8776142e-05 0.00017456183 -0.00018882758 -4.2062668e-05 -410.32399 0 639000 -410.32399 -410.32399 6.7449167e-05 6.3441049e-05 1.7476065e-05 0.00012143039 -410.32399 0 639100 -410.32399 -410.32399 -6.8014753e-07 -8.3423666e-07 -4.6089434e-07 -7.4531158e-07 -410.32399 0 639200 -410.32399 -410.32399 -1.2517322e-09 5.304981e-09 6.3941043e-09 -1.5454282e-08 -410.32399 0 639300 -410.32399 -410.32399 -2.7846025e-09 -7.721147e-09 -2.4555818e-09 1.8229213e-09 -410.32399 0 639340 -410.32399 -410.32399 -5.6419354e-09 -1.2806694e-08 -3.2994768e-10 -3.7891651e-09 -410.32399 0 Loop time of 1.58204 on 1 procs for 1245 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.322437982 -410.323992069 -410.323992069 Force two-norm initial, final = 0.638478 1.24528e-11 Force max component initial, final = 0.482617 1.09659e-11 Final line search alpha, max atom move = 1 1.09659e-11 Iterations, force evaluations = 1245 2490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3613 | 1.3613 | 1.3613 | 0.0 | 86.04 Neigh | 0.038427 | 0.038427 | 0.038427 | 0.0 | 2.43 Comm | 0.044759 | 0.044759 | 0.044759 | 0.0 | 2.83 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.02 Modify | 0.0013785 | 0.0013785 | 0.0013785 | 0.0 | 0.09 Other | | 0.1359 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22880 ave 22880 max 22880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22880 Ave neighs/atom = 197.241 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 : 639340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639340 -410.26974 -410.26974 209.07709 -343.34905 301.062 669.51831 -410.26974 0 639400 -410.27177 -410.27177 -3.1057627 -7.900227 -6.6191173 5.2020563 -410.27177 0 639500 -410.2718 -410.2718 0.69449307 0.5684462 1.845896 -0.33086304 -410.2718 0 639600 -410.2718 -410.2718 -0.077068475 -0.025630637 -0.12525223 -0.080322561 -410.2718 0 639700 -410.2718 -410.2718 -0.0030189436 0.011535589 -0.0012171471 -0.019375273 -410.2718 0 639754 -410.2718 -410.2718 -0.00074097857 -0.0017980723 -0.002129764 0.0017049006 -410.2718 0 Loop time of 0.550164 on 1 procs for 414 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.26974201 -410.271799063 -410.271799063 Force two-norm initial, final = 0.716415 5.20277e-06 Force max component initial, final = 0.573091 1.82293e-06 Final line search alpha, max atom move = 1 1.82293e-06 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45999 | 0.45999 | 0.45999 | 0.0 | 83.61 Neigh | 0.026939 | 0.026939 | 0.026939 | 0.0 | 4.90 Comm | 0.016172 | 0.016172 | 0.016172 | 0.0 | 2.94 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.09 Other | | 0.0465 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22860 ave 22860 max 22860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22860 Ave neighs/atom = 197.069 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 : 639754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639754 -410.21594 -410.21594 242.45482 -286.81119 303.74177 710.43389 -410.21594 0 639800 -410.21809 -410.21809 30.283375 41.064179 20.453125 29.332821 -410.21809 0 639900 -410.21815 -410.21815 7.4107703 6.8441916 7.6441357 7.7439836 -410.21815 0 640000 -410.21815 -410.21815 -4.5387758 -2.6225158 -3.1193816 -7.87443 -410.21815 0 640100 -410.21815 -410.21815 -0.011078907 0.26468443 0.1308028 -0.42872396 -410.21815 0 640200 -410.21815 -410.21815 -0.47185665 0.040678211 -0.61573298 -0.84051519 -410.21815 0 640300 -410.21815 -410.21815 -0.034147089 -0.058665329 -0.10403448 0.060258545 -410.21815 0 640375 -410.21815 -410.21815 0.025964269 0.059087365 -0.0021653456 0.020970786 -410.21815 0 Loop time of 0.841753 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 = -410.215944882 -410.218150731 -410.218150731 Force two-norm initial, final = 0.729246 5.42674e-05 Force max component initial, final = 0.608208 5.06092e-05 Final line search alpha, max atom move = 1 5.06092e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66394 | 0.66394 | 0.66394 | 0.0 | 78.88 Neigh | 0.084498 | 0.084498 | 0.084498 | 0.0 | 10.04 Comm | 0.026159 | 0.026159 | 0.026159 | 0.0 | 3.11 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.08 Other | | 0.06633 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22844 ave 22844 max 22844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22844 Ave neighs/atom = 196.931 Neighbor list builds = 152 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640375 -410.1662 -410.1662 253.90963 -225.14556 293.94352 692.93093 -410.1662 0 640400 -410.16801 -410.16801 -157.89325 -178.07255 -139.90561 -155.70159 -410.16801 0 640500 -410.1682 -410.1682 -1.3283241 0.079141429 -1.783986 -2.2801278 -410.1682 0 640600 -410.16821 -410.16821 -0.52623241 -0.98787802 -0.79635296 0.20553376 -410.16821 0 640700 -410.16821 -410.16821 -0.060013541 -0.067814769 -0.070393597 -0.041832256 -410.16821 0 640800 -410.16821 -410.16821 -0.0012059843 0.022211453 0.0016846224 -0.027514028 -410.16821 0 640900 -410.16821 -410.16821 -4.4825104e-05 -7.8793155e-05 -0.00010327046 4.7588306e-05 -410.16821 0 641000 -410.16821 -410.16821 -5.1705389e-08 9.468881e-08 -4.0814894e-07 1.5834397e-07 -410.16821 0 641100 -410.16821 -410.16821 2.5835218e-08 -2.9840478e-08 9.9388572e-08 7.9575605e-09 -410.16821 0 641200 -410.16821 -410.16821 2.2179658e-09 2.1476021e-09 1.9323238e-09 2.5739713e-09 -410.16821 0 641295 -410.16821 -410.16821 -2.5931828e-10 8.6940523e-10 -9.8569531e-10 -6.6166476e-10 -410.16821 0 Loop time of 1.12946 on 1 procs for 920 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.166199387 -410.168205809 -410.168205809 Force two-norm initial, final = 0.694699 1.87621e-12 Force max component initial, final = 0.593341 8.4407e-13 Final line search alpha, max atom move = 1 8.4407e-13 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97117 | 0.97117 | 0.97117 | 0.0 | 85.98 Neigh | 0.029254 | 0.029254 | 0.029254 | 0.0 | 2.59 Comm | 0.031708 | 0.031708 | 0.031708 | 0.0 | 2.81 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.0010586 | 0.0010586 | 0.0010586 | 0.0 | 0.09 Other | | 0.09609 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22820 ave 22820 max 22820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22820 Ave neighs/atom = 196.724 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641295 -410.12448 -410.12448 206.4728 -221.3494 223.75779 617.00999 -410.12448 0 641300 -410.1255 -410.1255 -326.54088 -184.76335 -413.73406 -381.12522 -410.1255 0 641400 -410.12597 -410.12597 4.9081555 8.9704061 21.523258 -15.769197 -410.12597 0 641500 -410.12598 -410.12598 0.4969299 0.49969993 0.92747885 0.063610932 -410.12598 0 641600 -410.12598 -410.12598 -0.0038820103 0.2886535 0.082468214 -0.38276774 -410.12598 0 641700 -410.12598 -410.12598 0.01392264 0.014789569 0.0011250016 0.025853349 -410.12598 0 641800 -410.12598 -410.12598 8.9101506e-08 0.00010561168 0.00018256741 -0.00028791178 -410.12598 0 641900 -410.12598 -410.12598 5.2764509e-07 -1.9138622e-05 1.5962274e-05 4.7592836e-06 -410.12598 0 642000 -410.12598 -410.12598 -2.4394798e-08 2.4104888e-08 -6.6144372e-08 -3.1144909e-08 -410.12598 0 642100 -410.12598 -410.12598 2.8733887e-08 5.0939441e-08 1.5774377e-08 1.9487844e-08 -410.12598 0 642147 -410.12598 -410.12598 8.2325917e-11 -1.6387368e-09 2.9005066e-09 -1.0147921e-09 -410.12598 0 Loop time of 1.0677 on 1 procs for 852 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.124484585 -410.125975936 -410.125975936 Force two-norm initial, final = 0.610957 3.30039e-12 Force max component initial, final = 0.528448 2.48433e-12 Final line search alpha, max atom move = 1 2.48433e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91327 | 0.91327 | 0.91327 | 0.0 | 85.54 Neigh | 0.032191 | 0.032191 | 0.032191 | 0.0 | 3.01 Comm | 0.030583 | 0.030583 | 0.030583 | 0.0 | 2.86 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.02 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.08 Other | | 0.09054 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22828 ave 22828 max 22828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22828 Ave neighs/atom = 196.793 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 : 642147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642147 -410.09269 -410.09269 160.39374 -165.49656 151.96587 494.71191 -410.09269 0 642200 -410.09358 -410.09358 -4.7377309 -3.0717645 -13.460723 2.3192945 -410.09358 0 642300 -410.0936 -410.0936 -1.2413787 -2.2486256 -0.64087005 -0.83464043 -410.0936 0 642400 -410.0936 -410.0936 -0.090260875 0.053081703 -0.40957684 0.085712517 -410.0936 0 642500 -410.0936 -410.0936 0.0018878662 0.015434562 -0.04192441 0.032153446 -410.0936 0 642600 -410.0936 -410.0936 -0.00072456974 0.00012043066 -0.0028071761 0.00051303622 -410.0936 0 642700 -410.0936 -410.0936 4.1298763e-05 3.9775907e-05 5.0037651e-05 3.4082732e-05 -410.0936 0 642712 -410.0936 -410.0936 5.0295791e-05 4.7083303e-05 -0.00025678591 0.00036058998 -410.0936 0 Loop time of 0.726431 on 1 procs for 565 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.092689042 -410.093603715 -410.093603715 Force two-norm initial, final = 0.478904 3.8608e-07 Force max component initial, final = 0.423781 3.0887e-07 Final line search alpha, max atom move = 1 3.0887e-07 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61508 | 0.61508 | 0.61508 | 0.0 | 84.67 Neigh | 0.027941 | 0.027941 | 0.027941 | 0.0 | 3.85 Comm | 0.020994 | 0.020994 | 0.020994 | 0.0 | 2.89 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.08 Other | | 0.06167 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22828 ave 22828 max 22828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22828 Ave neighs/atom = 196.793 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642712 -410.07129 -410.07129 101.4207 -106.90805 86.227657 324.94251 -410.07129 0 642800 -410.0717 -410.0717 -0.65866304 3.2715269 -4.348821 -0.89869502 -410.0717 0 642900 -410.0717 -410.0717 -0.06871654 -0.11867049 -0.041854918 -0.045624217 -410.0717 0 642907 -410.0717 -410.0717 0.057035428 0.085058673 0.13222797 -0.046180353 -410.0717 0 Loop time of 0.247101 on 1 procs for 195 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 = -410.071293297 -410.071696928 -410.071696928 Force two-norm initial, final = 0.311317 0.000174191 Force max component initial, final = 0.278391 0.000113291 Final line search alpha, max atom move = 1 0.000113291 Iterations, force evaluations = 195 390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20696 | 0.20696 | 0.20696 | 0.0 | 83.75 Neigh | 0.011789 | 0.011789 | 0.011789 | 0.0 | 4.77 Comm | 0.0073519 | 0.0073519 | 0.0073519 | 0.0 | 2.98 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.02 Modify | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.08 Other | | 0.02075 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22816 ave 22816 max 22816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22816 Ave neighs/atom = 196.69 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642907 -410.06074 -410.06074 53.537282 -38.607069 40.401199 158.81771 -410.06074 0 643000 -410.06084 -410.06084 -1.5869531 0.10574014 -2.9956804 -1.870919 -410.06084 0 643100 -410.06084 -410.06084 -0.80571668 -1.5023347 -0.64331558 -0.27149982 -410.06084 0 643200 -410.06084 -410.06084 -0.039432076 -0.054086468 -0.0082349724 -0.055974787 -410.06084 0 643300 -410.06084 -410.06084 -0.0019286578 -0.0034550152 0.00054132398 -0.002872282 -410.06084 0 643327 -410.06084 -410.06084 -0.0022674875 -0.012903561 0.027100975 -0.020999876 -410.06084 0 Loop time of 0.544206 on 1 procs for 420 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.060736558 -410.060835652 -410.060835652 Force two-norm initial, final = 0.148704 3.14834e-05 Force max component initial, final = 0.136078 2.32213e-05 Final line search alpha, max atom move = 1 2.32213e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46763 | 0.46763 | 0.46763 | 0.0 | 85.93 Neigh | 0.012752 | 0.012752 | 0.012752 | 0.0 | 2.34 Comm | 0.015462 | 0.015462 | 0.015462 | 0.0 | 2.84 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.08 Other | | 0.04783 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22816 ave 22816 max 22816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22816 Ave neighs/atom = 196.69 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 : 643327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643327 -410.06175 -410.06175 29.811881 51.003466 13.371021 25.061155 -410.06175 0 643400 -410.06175 -410.06175 -0.085598148 -0.14272795 -0.11947442 0.0054079319 -410.06175 0 643500 -410.06175 -410.06175 0.0063909618 0.010236938 0.011478974 -0.0025430267 -410.06175 0 643600 -410.06175 -410.06175 0.0015442211 0.0064991749 -0.0075991529 0.0057326414 -410.06175 0 643700 -410.06175 -410.06175 -0.00040311132 -0.00033925611 -0.00044375446 -0.0004263234 -410.06175 0 643796 -410.06175 -410.06175 -9.2826365e-09 4.6479154e-08 -2.6074837e-07 1.8642131e-07 -410.06175 0 Loop time of 0.560269 on 1 procs for 469 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.061747046 -410.061753272 -410.061753272 Force two-norm initial, final = 0.051046 2.8264e-10 Force max component initial, final = 0.0437027 2.23431e-10 Final line search alpha, max atom move = 1 2.23431e-10 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49088 | 0.49088 | 0.49088 | 0.0 | 87.61 Neigh | 0.0046027 | 0.0046027 | 0.0046027 | 0.0 | 0.82 Comm | 0.015504 | 0.015504 | 0.015504 | 0.0 | 2.77 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.09 Other | | 0.04871 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22800 ave 22800 max 22800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22800 Ave neighs/atom = 196.552 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643796 -410.07432 -410.07432 10.399932 150.59173 -18.67189 -100.72004 -410.07432 0 643800 -410.07438 -410.07438 126.71921 73.274053 233.36117 73.522414 -410.07438 0 643900 -410.07442 -410.07442 0.93093843 -0.4886214 3.4942701 -0.21283343 -410.07442 0 644000 -410.07442 -410.07442 0.46038382 0.16902946 0.95278229 0.25933972 -410.07442 0 644100 -410.07442 -410.07442 0.11246616 0.22185451 -0.014700629 0.13024461 -410.07442 0 644200 -410.07442 -410.07442 -0.04049336 -0.040350026 -0.052252032 -0.028878022 -410.07442 0 644300 -410.07442 -410.07442 -0.024770949 0.014507785 -0.070072939 -0.018747693 -410.07442 0 644400 -410.07442 -410.07442 -0.023553606 -0.049017203 -0.010267257 -0.011376359 -410.07442 0 644486 -410.07442 -410.07442 -0.0040197297 -0.0077290107 -0.0022904227 -0.0020397557 -410.07442 0 Loop time of 0.824134 on 1 procs for 690 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.074322615 -410.074417762 -410.074417762 Force two-norm initial, final = 0.161133 7.94797e-06 Force max component initial, final = 0.129039 6.62221e-06 Final line search alpha, max atom move = 1 6.62221e-06 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72161 | 0.72161 | 0.72161 | 0.0 | 87.56 Neigh | 0.0073037 | 0.0073037 | 0.0073037 | 0.0 | 0.89 Comm | 0.02271 | 0.02271 | 0.02271 | 0.0 | 2.76 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.09 Other | | 0.07159 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644486 -410.09792 -410.09792 -7.5906817 248.91984 -52.644683 -219.04721 -410.09792 0 644500 -410.09819 -410.09819 -35.769178 -17.234942 -40.735036 -49.337557 -410.09819 0 644600 -410.09825 -410.09825 -0.12340543 1.6370535 -3.1678302 1.1605604 -410.09825 0 644700 -410.09825 -410.09825 -0.26423416 -0.2853883 -0.42329526 -0.08401894 -410.09825 0 644800 -410.09825 -410.09825 0.0033212014 0.144029 -0.30280107 0.16873567 -410.09825 0 644856 -410.09825 -410.09825 0.017913699 0.020551991 0.015271959 0.017917146 -410.09825 0 Loop time of 0.464852 on 1 procs for 370 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.097919206 -410.098246667 -410.098246667 Force two-norm initial, final = 0.296688 3.34407e-05 Force max component initial, final = 0.213294 1.76074e-05 Final line search alpha, max atom move = 1 1.76074e-05 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38513 | 0.38513 | 0.38513 | 0.0 | 82.85 Neigh | 0.027152 | 0.027152 | 0.027152 | 0.0 | 5.84 Comm | 0.013799 | 0.013799 | 0.013799 | 0.0 | 2.97 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.08 Other | | 0.03829 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22820 ave 22820 max 22820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22820 Ave neighs/atom = 196.724 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 : 644856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644856 -410.13157 -410.13157 -19.815835 340.77298 -88.874551 -311.34594 -410.13157 0 644900 -410.13221 -410.13221 2.4188743 11.860951 17.828901 -22.433229 -410.13221 0 645000 -410.13222 -410.13222 0.056000413 -1.748715 0.79225088 1.1244654 -410.13222 0 645100 -410.13222 -410.13222 -0.093703204 -0.12184194 -0.095392859 -0.063874808 -410.13222 0 645200 -410.13222 -410.13222 -0.024410345 -0.056164979 -0.079622924 0.062556869 -410.13222 0 645300 -410.13222 -410.13222 8.0144233e-06 -0.00027434869 0.00017909318 0.00011929877 -410.13222 0 645400 -410.13222 -410.13222 -0.00010600115 -9.1381686e-05 -0.00010704612 -0.00011957565 -410.13222 0 645500 -410.13222 -410.13222 8.3122759e-09 -4.2579866e-08 -1.5765977e-07 2.2517647e-07 -410.13222 0 645550 -410.13222 -410.13222 -7.8897526e-09 4.9783156e-07 5.2338155e-07 -1.0448824e-06 -410.13222 0 Loop time of 0.865833 on 1 procs for 694 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.131565436 -410.132222198 -410.132222198 Force two-norm initial, final = 0.415425 1.10755e-09 Force max component initial, final = 0.291995 8.95429e-10 Final line search alpha, max atom move = 1 8.95429e-10 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74086 | 0.74086 | 0.74086 | 0.0 | 85.57 Neigh | 0.024141 | 0.024141 | 0.024141 | 0.0 | 2.79 Comm | 0.024851 | 0.024851 | 0.024851 | 0.0 | 2.87 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.09 Other | | 0.07508 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22816 ave 22816 max 22816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22816 Ave neighs/atom = 196.69 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 : 645550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645550 -410.17341 -410.17341 -87.686928 337.68032 -168.03012 -432.71099 -410.17341 0 645600 -410.17454 -410.17454 9.1035512 0.58689082 34.105649 -7.3818865 -410.17454 0 645700 -410.17456 -410.17456 -0.2554226 1.8315626 -1.0522937 -1.5455368 -410.17456 0 645800 -410.17456 -410.17456 0.010480125 0.20491119 -0.21044423 0.036973419 -410.17456 0 645900 -410.17456 -410.17456 -0.011419377 -0.030081534 -0.020189322 0.016012725 -410.17456 0 645934 -410.17456 -410.17456 0.00016448286 -0.0047251088 0.0099442093 -0.0047256519 -410.17456 0 Loop time of 0.47896 on 1 procs for 384 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.173408214 -410.174556457 -410.174556457 Force two-norm initial, final = 0.50908 1.27392e-05 Force max component initial, final = 0.37076 8.52094e-06 Final line search alpha, max atom move = 1 8.52094e-06 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40827 | 0.40827 | 0.40827 | 0.0 | 85.24 Neigh | 0.015224 | 0.015224 | 0.015224 | 0.0 | 3.18 Comm | 0.013751 | 0.013751 | 0.013751 | 0.0 | 2.87 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.08 Other | | 0.04122 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22852 ave 22852 max 22852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22852 Ave neighs/atom = 197 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 : 645934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645934 -410.22044 -410.22044 -159.60436 292.3861 -237.42839 -533.77079 -410.22044 0 646000 -410.22201 -410.22201 12.64628 36.318191 -29.358782 30.979432 -410.22201 0 646100 -410.22204 -410.22204 -0.38079185 0.61621605 -1.0072644 -0.75132719 -410.22204 0 646200 -410.22204 -410.22204 -0.17268363 -0.18363361 -0.017019035 -0.31739823 -410.22204 0 646300 -410.22204 -410.22204 -0.035458726 -0.074716177 -0.0084575907 -0.023202411 -410.22204 0 646400 -410.22204 -410.22204 -0.0047022518 -0.0080296034 -0.0039913908 -0.0020857611 -410.22204 0 646500 -410.22204 -410.22204 -0.00018443812 -0.00027372068 -0.00057686281 0.00029726914 -410.22204 0 646600 -410.22204 -410.22204 -6.119408e-05 -0.00017618013 -9.3462885e-05 8.6060778e-05 -410.22204 0 646700 -410.22204 -410.22204 -5.3973548e-09 3.0681237e-08 -5.8098461e-08 1.1225159e-08 -410.22204 0 646800 -410.22204 -410.22204 -3.5029644e-09 -1.9519937e-09 -6.7389228e-09 -1.8179766e-09 -410.22204 0 646836 -410.22204 -410.22204 2.2809022e-09 7.5689035e-09 6.5474648e-09 -7.2736617e-09 -410.22204 0 Loop time of 1.13248 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 = -410.220435452 -410.22203964 -410.22203964 Force two-norm initial, final = 0.580402 1.07557e-11 Force max component initial, final = 0.457309 6.48204e-12 Final line search alpha, max atom move = 1 6.48204e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9684 | 0.9684 | 0.9684 | 0.0 | 85.51 Neigh | 0.031165 | 0.031165 | 0.031165 | 0.0 | 2.75 Comm | 0.032319 | 0.032319 | 0.032319 | 0.0 | 2.85 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.0010157 | 0.0010157 | 0.0010157 | 0.0 | 0.09 Other | | 0.09938 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22856 ave 22856 max 22856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22856 Ave neighs/atom = 197.034 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 : 646836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646836 -410.26897 -410.26897 -178.76878 289.98058 -240.53135 -585.75557 -410.26897 0 646900 -410.27079 -410.27079 -3.3830875 -0.54945042 0.41420606 -10.014018 -410.27079 0 647000 -410.27082 -410.27082 1.707774 2.1065112 1.1085063 1.9083044 -410.27082 0 647100 -410.27082 -410.27082 -0.058696983 -0.2451389 0.011793219 0.057254735 -410.27082 0 647200 -410.27082 -410.27082 -0.0068711662 -0.14397503 0.26114226 -0.13778073 -410.27082 0 647300 -410.27082 -410.27082 -0.0078318362 -0.0047691617 -0.0063459486 -0.012380398 -410.27082 0 647315 -410.27082 -410.27082 0.0062631377 0.00071881255 0.019966843 -0.0018962428 -410.27082 0 Loop time of 0.633274 on 1 procs for 479 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.268969638 -410.270818642 -410.270818642 Force two-norm initial, final = 0.618063 1.9225e-05 Force max component initial, final = 0.501773 1.71042e-05 Final line search alpha, max atom move = 1 1.71042e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53044 | 0.53044 | 0.53044 | 0.0 | 83.76 Neigh | 0.028413 | 0.028413 | 0.028413 | 0.0 | 4.49 Comm | 0.018566 | 0.018566 | 0.018566 | 0.0 | 2.93 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.08 Other | | 0.05522 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22856 ave 22856 max 22856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22856 Ave neighs/atom = 197.034 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 : 647315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647315 -410.31539 -410.31539 -176.06476 286.74445 -237.45634 -577.48241 -410.31539 0 647400 -410.31712 -410.31712 1.8062893 -1.3109983 2.6606448 4.0692213 -410.31712 0 647500 -410.31713 -410.31713 0.21495518 0.21995525 -0.29092177 0.71583204 -410.31713 0 647600 -410.31713 -410.31713 -0.083938161 0.2701795 -0.069705216 -0.45228877 -410.31713 0 647700 -410.31713 -410.31713 -0.0039015996 -0.012867237 0.027183752 -0.026021314 -410.31713 0 647800 -410.31713 -410.31713 -0.013005373 -0.0050131601 -0.026986557 -0.0070164016 -410.31713 0 647900 -410.31713 -410.31713 -0.004115897 -0.0029574304 -0.00039131273 -0.0089989479 -410.31713 0 648000 -410.31713 -410.31713 -0.01081294 -0.022928416 -0.0020517263 -0.0074586761 -410.31713 0 648020 -410.31713 -410.31713 -0.041592324 -0.094495575 -0.023926219 -0.0063551785 -410.31713 0 Loop time of 0.835193 on 1 procs for 705 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.315390672 -410.317134751 -410.317134751 Force two-norm initial, final = 0.608492 8.38481e-05 Force max component initial, final = 0.494605 8.08986e-05 Final line search alpha, max atom move = 1 8.08986e-05 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71219 | 0.71219 | 0.71219 | 0.0 | 85.27 Neigh | 0.025124 | 0.025124 | 0.025124 | 0.0 | 3.01 Comm | 0.02475 | 0.02475 | 0.02475 | 0.0 | 2.96 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.09 Other | | 0.07218 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22661 ave 22661 max 22661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22661 Ave neighs/atom = 195.353 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 : 648020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648020 -410.35465 -410.35465 -137.85249 278.14888 -227.10708 -464.59929 -410.35465 0 648100 -410.35582 -410.35582 14.652014 15.856756 23.861401 4.2378851 -410.35582 0 648200 -410.35585 -410.35585 12.942322 16.118591 21.48557 1.2228048 -410.35585 0 648300 -410.35585 -410.35585 2.2301958 3.4310353 5.0506866 -1.7911347 -410.35585 0 648400 -410.35585 -410.35585 1.3323701 2.2409583 3.4314098 -1.6752578 -410.35585 0 648500 -410.35585 -410.35585 0.84320532 1.2401325 1.817603 -0.52811961 -410.35585 0 648600 -410.35585 -410.35585 0.14791294 0.20460626 0.29293394 -0.053801382 -410.35585 0 648700 -410.35585 -410.35585 0.075464217 0.11878625 0.17855484 -0.070948435 -410.35585 0 648800 -410.35585 -410.35585 -0.37715296 0.20119612 -0.6727413 -0.65991368 -410.35585 0 648900 -410.35585 -410.35585 0.29656567 0.43258516 0.14068997 0.31642188 -410.35585 0 649000 -410.35585 -410.35585 0.0029650782 -0.0083954326 -0.014580451 0.031871119 -410.35585 0 649100 -410.35585 -410.35585 0.0025236358 0.0042654842 0.0025490355 0.00075638781 -410.35585 0 649200 -410.35585 -410.35585 1.8446762e-05 -9.4899085e-05 0.00014755856 2.6808171e-06 -410.35585 0 649300 -410.35585 -410.35585 2.2450201e-06 -6.1120191e-05 4.2235371e-05 2.5619881e-05 -410.35585 0 649351 -410.35585 -410.35585 -8.3926288e-06 -1.0310567e-05 -6.904087e-06 -7.9632319e-06 -410.35585 0 Loop time of 1.80279 on 1 procs for 1331 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.354651865 -410.355853494 -410.355853494 Force two-norm initial, final = 0.519218 1.46926e-08 Force max component initial, final = 0.39786 8.82611e-09 Final line search alpha, max atom move = 1 8.82611e-09 Iterations, force evaluations = 1331 2662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4279 | 1.4279 | 1.4279 | 0.0 | 79.20 Neigh | 0.16884 | 0.16884 | 0.16884 | 0.0 | 9.37 Comm | 0.056914 | 0.056914 | 0.056914 | 0.0 | 3.16 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.01 Modify | 0.0015295 | 0.0015295 | 0.0015295 | 0.0 | 0.08 Other | | 0.1474 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22652 ave 22652 max 22652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22652 Ave neighs/atom = 195.276 Neighbor list builds = 292 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649351 -410.38111 -410.38111 -81.424403 236.60142 -206.16109 -274.71354 -410.38111 0 649400 -410.38159 -410.38159 22.832703 15.715915 52.415181 0.3670117 -410.38159 0 649500 -410.38162 -410.38162 -14.258131 -4.6692573 -14.788478 -23.316658 -410.38162 0 649600 -410.38162 -410.38162 2.6290144 1.8084186 1.0196922 5.0589323 -410.38162 0 649700 -410.38162 -410.38162 1.7088101 1.0957194 0.32262576 3.708085 -410.38162 0 649800 -410.38162 -410.38162 0.21469258 0.11670314 -0.019779534 0.54715412 -410.38162 0 649900 -410.38162 -410.38162 1.1616334 0.73061784 0.18673005 2.5675522 -410.38162 0 650000 -410.38162 -410.38162 0.85159416 0.56495781 0.21631887 1.7735058 -410.38162 0 650100 -410.38162 -410.38162 0.1701393 0.1092399 0.030841096 0.37033692 -410.38162 0 650200 -410.38162 -410.38162 0.24667166 0.16807791 0.075882434 0.49605464 -410.38162 0 650300 -410.38162 -410.38162 0.22332309 0.18340724 0.16761469 0.31894735 -410.38162 0 650400 -410.38162 -410.38162 -0.01150077 -0.0082772811 -0.0048429893 -0.021382041 -410.38162 0 650500 -410.38162 -410.38162 0.0014484572 -0.0003516103 -0.0028951209 0.0075921029 -410.38162 0 650600 -410.38162 -410.38162 -0.00012954112 -0.00058014871 0.00075133933 -0.00055981397 -410.38162 0 650700 -410.38162 -410.38162 4.4451717e-05 -4.4918416e-05 4.0859771e-05 0.0001374138 -410.38162 0 650800 -410.38162 -410.38162 -5.4325181e-08 -5.8173281e-07 5.7216394e-07 -1.5340667e-07 -410.38162 0 650853 -410.38162 -410.38162 -1.8378263e-09 5.8398372e-08 -1.585618e-07 9.4649946e-08 -410.38162 0 Loop time of 1.88595 on 1 procs for 1502 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.381107219 -410.381624724 -410.381624724 Force two-norm initial, final = 0.367356 1.69046e-10 Force max component initial, final = 0.235227 1.35782e-10 Final line search alpha, max atom move = 1 1.35782e-10 Iterations, force evaluations = 1502 3004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5795 | 1.5795 | 1.5795 | 0.0 | 83.75 Neigh | 0.087782 | 0.087782 | 0.087782 | 0.0 | 4.65 Comm | 0.055943 | 0.055943 | 0.055943 | 0.0 | 2.97 Output | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.02 Modify | 0.0015986 | 0.0015986 | 0.0015986 | 0.0 | 0.08 Other | | 0.1608 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22664 ave 22664 max 22664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22664 Ave neighs/atom = 195.379 Neighbor list builds = 150 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 : 650853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650853 -410.38868 -410.38868 -14.821923 201.74805 -173.50958 -72.704236 -410.38868 0 650900 -410.38874 -410.38874 5.9549443 2.455484 2.1409957 13.268353 -410.38874 0 651000 -410.38875 -410.38875 4.1334196 2.3322023 1.5145115 8.553545 -410.38875 0 651100 -410.38875 -410.38875 1.2657001 0.61063794 0.27039988 2.9160625 -410.38875 0 651200 -410.38875 -410.38875 1.7844099 1.6425688 1.7371567 1.9735041 -410.38875 0 651300 -410.38875 -410.38875 1.0313361 0.52957111 1.7368689 0.82756831 -410.38875 0 651400 -410.38875 -410.38875 0.020251144 -0.044909838 0.062434248 0.043229022 -410.38875 0 651500 -410.38875 -410.38875 -0.022901782 -0.015905848 -0.025883624 -0.026915876 -410.38875 0 651600 -410.38875 -410.38875 0.00082151036 0.0028666326 0.0043069616 -0.0047090631 -410.38875 0 651700 -410.38875 -410.38875 -0.0014031154 -0.00084324993 -0.0011917419 -0.0021743542 -410.38875 0 651800 -410.38875 -410.38875 7.3706152e-06 7.0907723e-05 -6.7153877e-05 1.8358e-05 -410.38875 0 651900 -410.38875 -410.38875 -5.1947971e-08 -1.5693021e-07 2.4687701e-08 -2.3601405e-08 -410.38875 0 652000 -410.38875 -410.38875 5.090406e-09 6.1546191e-10 3.3777039e-08 -1.9121283e-08 -410.38875 0 652024 -410.38875 -410.38875 3.0094876e-08 5.5087937e-08 2.8366268e-08 6.8304238e-09 -410.38875 0 Loop time of 1.41621 on 1 procs for 1171 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.388675615 -410.388747145 -410.388747145 Force two-norm initial, final = 0.237904 5.35706e-11 Force max component initial, final = 0.172741 4.71597e-11 Final line search alpha, max atom move = 1 4.71597e-11 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2342 | 1.2342 | 1.2342 | 0.0 | 87.14 Neigh | 0.014483 | 0.014483 | 0.014483 | 0.0 | 1.02 Comm | 0.039658 | 0.039658 | 0.039658 | 0.0 | 2.80 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.02 Modify | 0.0012934 | 0.0012934 | 0.0012934 | 0.0 | 0.09 Other | | 0.1264 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22704 ave 22704 max 22704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22704 Ave neighs/atom = 195.724 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 : 652024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652024 -410.3731 -410.3731 28.536015 101.93378 -141.91031 125.58457 -410.3731 0 652100 -410.37325 -410.37325 -0.95143521 -1.5670448 -1.0285341 -0.25872666 -410.37325 0 652200 -410.37325 -410.37325 0.11284984 0.15507061 0.79179421 -0.60831528 -410.37325 0 652300 -410.37325 -410.37325 -0.034682083 0.12700087 -0.20072581 -0.030321315 -410.37325 0 652400 -410.37325 -410.37325 -0.12046292 -0.167415 -0.050288492 -0.14368529 -410.37325 0 652500 -410.37325 -410.37325 0.023823991 0.052097428 0.0058244656 0.013550078 -410.37325 0 652587 -410.37325 -410.37325 -0.00049763764 -0.00053968268 0.00013688409 -0.0010901143 -410.37325 0 Loop time of 0.667003 on 1 procs for 563 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.373100737 -410.373252538 -410.373252538 Force two-norm initial, final = 0.191283 1.25997e-06 Force max component initial, final = 0.121506 9.33346e-07 Final line search alpha, max atom move = 1 9.33346e-07 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57656 | 0.57656 | 0.57656 | 0.0 | 86.44 Neigh | 0.012361 | 0.012361 | 0.012361 | 0.0 | 1.85 Comm | 0.01885 | 0.01885 | 0.01885 | 0.0 | 2.83 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.10 Other | | 0.05842 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22820 ave 22820 max 22820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22820 Ave neighs/atom = 196.724 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 : 652587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652587 -410.33432 -410.33432 71.261242 -2.2787748 -126.3882 342.4507 -410.33432 0 652600 -410.33508 -410.33508 -53.740916 44.308819 -90.288013 -115.24355 -410.33508 0 652700 -410.33517 -410.33517 1.7388729 1.2227518 2.1676294 1.8262375 -410.33517 0 652800 -410.33517 -410.33517 0.10444393 0.043517196 0.8123156 -0.54250102 -410.33517 0 652900 -410.33517 -410.33517 -0.43944855 -0.55321654 -0.1933362 -0.5717929 -410.33517 0 653000 -410.33517 -410.33517 0.01521629 0.0073108842 0.037964002 0.00037398503 -410.33517 0 653100 -410.33517 -410.33517 0.007454687 0.014623986 0.001141027 0.0065990481 -410.33517 0 653200 -410.33517 -410.33517 0.0021739036 -0.0013342999 0.0063677783 0.0014882324 -410.33517 0 653300 -410.33517 -410.33517 5.3711808e-05 0.00022572116 -0.00018202672 0.00011744099 -410.33517 0 653400 -410.33517 -410.33517 -4.1367747e-07 -5.3902748e-07 -4.6527873e-07 -2.367262e-07 -410.33517 0 653500 -410.33517 -410.33517 -1.5350791e-10 -5.8838896e-09 2.3629905e-08 -1.8206539e-08 -410.33517 0 653600 -410.33517 -410.33517 3.0518127e-09 1.4708809e-09 2.664409e-09 5.0201482e-09 -410.33517 0 653647 -410.33517 -410.33517 3.4298794e-09 2.4586768e-09 5.6284345e-09 2.202527e-09 -410.33517 0 Loop time of 1.25923 on 1 procs for 1060 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.33431772 -410.335171625 -410.335171625 Force two-norm initial, final = 0.335544 5.69814e-12 Force max component initial, final = 0.29322 4.81994e-12 Final line search alpha, max atom move = 1 4.81994e-12 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0886 | 1.0886 | 1.0886 | 0.0 | 86.45 Neigh | 0.02412 | 0.02412 | 0.02412 | 0.0 | 1.92 Comm | 0.035554 | 0.035554 | 0.035554 | 0.0 | 2.82 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.02 Modify | 0.0011284 | 0.0011284 | 0.0011284 | 0.0 | 0.09 Other | | 0.1096 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22800 ave 22800 max 22800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22800 Ave neighs/atom = 196.552 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 : 653647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653647 -410.27728 -410.27728 120.85049 -115.71167 -102.5617 580.82484 -410.27728 0 653700 -410.27931 -410.27931 1.0610695 -2.2401318 5.5820088 -0.15866843 -410.27931 0 653800 -410.27934 -410.27934 1.5669716 -0.059125876 3.0294439 1.7305967 -410.27934 0 653900 -410.27934 -410.27934 3.4790179 5.8511062 0.52263856 4.0633089 -410.27934 0 654000 -410.27934 -410.27934 0.062654316 0.050105694 -0.092127739 0.22998499 -410.27934 0 654100 -410.27934 -410.27934 0.031650097 0.067107528 -0.013498609 0.041341373 -410.27934 0 654200 -410.27934 -410.27934 0.00095658226 0.0012307005 0.0038537768 -0.0022147305 -410.27934 0 654300 -410.27934 -410.27934 7.8021987e-05 -0.00030071881 0.00048539146 4.9393309e-05 -410.27934 0 654400 -410.27934 -410.27934 2.1582144e-06 2.1040851e-06 2.3404079e-06 2.0301502e-06 -410.27934 0 654497 -410.27934 -410.27934 4.7829254e-09 8.0528811e-09 3.9247018e-09 2.3711932e-09 -410.27934 0 Loop time of 1.0351 on 1 procs for 850 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.277276143 -410.279338248 -410.279338248 Force two-norm initial, final = 0.547596 9.90196e-12 Force max component initial, final = 0.497355 6.8973e-12 Final line search alpha, max atom move = 1 6.8973e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88596 | 0.88596 | 0.88596 | 0.0 | 85.59 Neigh | 0.028754 | 0.028754 | 0.028754 | 0.0 | 2.78 Comm | 0.029886 | 0.029886 | 0.029886 | 0.0 | 2.89 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.09 Other | | 0.08941 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22800 ave 22800 max 22800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22800 Ave neighs/atom = 196.552 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 : 654497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654497 -410.20763 -410.20763 169.61984 -199.22039 -70.548861 778.62877 -410.20763 0 654500 -410.20877 -410.20877 -683.17982 196.3475 -467.65972 -1778.2272 -410.20877 0 654600 -410.21097 -410.21097 0.69939835 -6.7907976 3.0887874 5.8002053 -410.21097 0 654700 -410.21097 -410.21097 3.6774688 4.0483909 0.97474973 6.0092658 -410.21097 0 654800 -410.21098 -410.21098 -0.24079502 -0.052097152 -0.49318135 -0.17710655 -410.21098 0 654900 -410.21098 -410.21098 -0.2081713 0.031832467 -0.17128644 -0.48505993 -410.21098 0 655000 -410.21098 -410.21098 -0.0013200732 -0.0095937455 -0.0056140447 0.011247571 -410.21098 0 655100 -410.21098 -410.21098 0.025488935 0.023499617 0.045783141 0.0071840487 -410.21098 0 655193 -410.21098 -410.21098 0.0010171248 0.00041398235 0.00023707002 0.0024003219 -410.21098 0 Loop time of 0.867883 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 = -410.207632344 -410.210976178 -410.210976178 Force two-norm initial, final = 0.73048 2.19521e-06 Force max component initial, final = 0.666813 2.05525e-06 Final line search alpha, max atom move = 1 2.05525e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7372 | 0.7372 | 0.7372 | 0.0 | 84.94 Neigh | 0.029273 | 0.029273 | 0.029273 | 0.0 | 3.37 Comm | 0.025046 | 0.025046 | 0.025046 | 0.0 | 2.89 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.09 Other | | 0.07545 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22780 ave 22780 max 22780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22780 Ave neighs/atom = 196.379 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 : 655193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655193 -410.13163 -410.13163 225.4586 -218.11651 -33.239124 927.73144 -410.13163 0 655200 -410.13491 -410.13491 -22.280345 -37.011528 -6.834136 -22.99537 -410.13491 0 655300 -410.13597 -410.13597 -3.2261161 -0.76243891 -16.196442 7.280533 -410.13597 0 655400 -410.13597 -410.13597 0.16127954 0.2544861 1.4905338 -1.2611812 -410.13597 0 655500 -410.13597 -410.13597 -1.9577354 -1.2082137 -2.5142906 -2.1507019 -410.13597 0 655600 -410.13597 -410.13597 0.18819695 -0.090288773 0.39749621 0.25738341 -410.13597 0 655700 -410.13597 -410.13597 0.0084040572 0.014903812 0.00017524441 0.010133115 -410.13597 0 655797 -410.13597 -410.13597 -0.0021101507 -0.0036547898 -0.0002840323 -0.0023916299 -410.13597 0 Loop time of 0.775113 on 1 procs for 604 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.131628652 -410.135970921 -410.135970921 Force two-norm initial, final = 0.859931 3.76359e-06 Force max component initial, final = 0.794641 3.13188e-06 Final line search alpha, max atom move = 1 3.13188e-06 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65787 | 0.65787 | 0.65787 | 0.0 | 84.87 Neigh | 0.02604 | 0.02604 | 0.02604 | 0.0 | 3.36 Comm | 0.022379 | 0.022379 | 0.022379 | 0.0 | 2.89 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.09 Other | | 0.068 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22764 ave 22764 max 22764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22764 Ave neighs/atom = 196.241 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 : 655797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655797 -410.05428 -410.05428 204.86323 -323.56514 -40.360608 978.51545 -410.05428 0 655800 -410.05536 -410.05536 -637.31546 381.50626 -1000.0678 -1293.3849 -410.05536 0 655900 -410.05881 -410.05881 -14.97987 -14.870175 -27.8467 -2.2227347 -410.05881 0 656000 -410.05882 -410.05882 0.22062395 0.71332132 0.44017391 -0.49162337 -410.05882 0 656100 -410.05883 -410.05883 0.074228437 -1.2853957 1.8721305 -0.36404945 -410.05883 0 656200 -410.05883 -410.05883 0.24021447 0.34244098 -0.2080497 0.58625211 -410.05883 0 656300 -410.05883 -410.05883 0.016646185 -0.038717246 0.061086291 0.027569508 -410.05883 0 656400 -410.05883 -410.05883 0.0072398539 -0.027831964 0.033537082 0.016014444 -410.05883 0 656500 -410.05883 -410.05883 0.0011150831 0.0020951991 -0.00058512515 0.0018351754 -410.05883 0 656600 -410.05883 -410.05883 1.6433377e-06 2.9767905e-05 -2.353025e-05 -1.3076419e-06 -410.05883 0 656700 -410.05883 -410.05883 3.0112907e-07 4.2589491e-07 1.5984185e-07 3.1765043e-07 -410.05883 0 656800 -410.05883 -410.05883 -1.4012692e-09 -5.2676083e-11 -2.9846004e-09 -1.1665311e-09 -410.05883 0 656852 -410.05883 -410.05883 9.7138576e-11 -1.3532519e-09 2.1098967e-09 -4.6522912e-10 -410.05883 0 Loop time of 1.31141 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.054283297 -410.05882676 -410.05882676 Force two-norm initial, final = 0.925275 2.47508e-12 Force max component initial, final = 0.838324 1.80788e-12 Final line search alpha, max atom move = 1 1.80788e-12 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1137 | 1.1137 | 1.1137 | 0.0 | 84.92 Neigh | 0.0457 | 0.0457 | 0.0457 | 0.0 | 3.48 Comm | 0.037977 | 0.037977 | 0.037977 | 0.0 | 2.90 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.02 Modify | 0.0011296 | 0.0011296 | 0.0011296 | 0.0 | 0.09 Other | | 0.1126 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22780 ave 22780 max 22780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22780 Ave neighs/atom = 196.379 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 : 656852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656852 -410.03095 -410.03095 77.458486 40.952131 -149.68915 341.11248 -410.03095 0 656900 -410.03148 -410.03148 0.10309896 0.35669965 0.044373669 -0.091776431 -410.03148 0 657000 -410.03149 -410.03149 1.4944895 0.24127098 2.4656891 1.7765084 -410.03149 0 657100 -410.03149 -410.03149 -0.18640458 -0.29716632 -0.20879074 -0.053256691 -410.03149 0 657200 -410.03149 -410.03149 -0.03550742 -0.085311415 -0.15020491 0.12899406 -410.03149 0 657300 -410.03149 -410.03149 -0.0010310655 -0.0019821615 0.0046246799 -0.005735715 -410.03149 0 657400 -410.03149 -410.03149 -7.245215e-05 -7.412574e-05 -1.9505984e-05 -0.00012372473 -410.03149 0 657500 -410.03149 -410.03149 -2.3848911e-06 -1.6390431e-06 -4.0596303e-06 -1.4559998e-06 -410.03149 0 657549 -410.03149 -410.03149 5.9434961e-07 2.0452127e-06 4.7828631e-08 -3.0999252e-07 -410.03149 0 Loop time of 0.847693 on 1 procs for 697 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.030947908 -410.031489653 -410.031489653 Force two-norm initial, final = 0.334143 2.01502e-09 Force max component initial, final = 0.292302 1.75264e-09 Final line search alpha, max atom move = 1 1.75264e-09 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7316 | 0.7316 | 0.7316 | 0.0 | 86.30 Neigh | 0.016624 | 0.016624 | 0.016624 | 0.0 | 1.96 Comm | 0.023911 | 0.023911 | 0.023911 | 0.0 | 2.82 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.09 Other | | 0.07465 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22752 ave 22752 max 22752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22752 Ave neighs/atom = 196.138 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 : 657549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657549 -409.94902 -409.94902 176.08733 -366.73952 -71.067441 966.06894 -409.94902 0 657600 -409.95321 -409.95321 71.710926 135.97749 2.6587877 76.496503 -409.95321 0 657700 -409.95335 -409.95335 1.6651137 -0.21096623 0.67663046 4.5296769 -409.95335 0 657800 -409.95335 -409.95335 -0.84851969 -2.0287005 -0.30867836 -0.20818021 -409.95335 0 657874 -409.95335 -409.95335 -0.016402846 -0.017018026 -0.016725079 -0.015465433 -409.95335 0 Loop time of 0.433216 on 1 procs for 325 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.949018951 -409.953345884 -409.953345884 Force two-norm initial, final = 0.928373 5.33975e-05 Force max component initial, final = 0.827895 1.45906e-05 Final line search alpha, max atom move = 1 1.45906e-05 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35423 | 0.35423 | 0.35423 | 0.0 | 81.77 Neigh | 0.029411 | 0.029411 | 0.029411 | 0.0 | 6.79 Comm | 0.01303 | 0.01303 | 0.01303 | 0.0 | 3.01 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.08 Other | | 0.03612 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22992 ave 22992 max 22992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22992 Ave neighs/atom = 198.207 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 : 657874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657874 -409.87749 -409.87749 125.91818 -394.82224 -89.446949 862.02373 -409.87749 0 657900 -409.88078 -409.88078 -8.520916 2.3904538 -3.9152353 -24.037966 -409.88078 0 658000 -409.88097 -409.88097 13.289796 7.8035013 11.83857 20.227317 -409.88097 0 658100 -409.88098 -409.88098 2.8719734 -4.3946782 -6.0336628 19.044261 -409.88098 0 658200 -409.88099 -409.88099 2.2497779 1.2939844 1.0787642 4.376585 -409.88099 0 658300 -409.88099 -409.88099 -0.30661484 0.026543977 -0.69973048 -0.24665801 -409.88099 0 658400 -409.88099 -409.88099 -0.09165749 -0.21192413 -0.031858877 -0.031189464 -409.88099 0 658500 -409.88099 -409.88099 -0.13542413 -0.092336898 -0.067957152 -0.24597833 -409.88099 0 658600 -409.88099 -409.88099 0.00015581559 -6.4726305e-05 0.00033166837 0.0002005047 -409.88099 0 658700 -409.88099 -409.88099 1.5094524e-07 7.2568605e-08 1.6644065e-07 2.1382648e-07 -409.88099 0 658800 -409.88099 -409.88099 1.7694101e-08 2.1115419e-09 3.000582e-08 2.096494e-08 -409.88099 0 658825 -409.88099 -409.88099 -4.6198576e-09 -6.5679117e-09 -4.4589903e-09 -2.8326709e-09 -409.88099 0 Loop time of 1.29476 on 1 procs for 951 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.877488856 -409.880987865 -409.880987865 Force two-norm initial, final = 0.852403 8.64905e-12 Force max component initial, final = 0.738862 5.63182e-12 Final line search alpha, max atom move = 1 5.63182e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0048 | 1.0048 | 1.0048 | 0.0 | 77.60 Neigh | 0.14551 | 0.14551 | 0.14551 | 0.0 | 11.24 Comm | 0.041637 | 0.041637 | 0.041637 | 0.0 | 3.22 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.0010276 | 0.0010276 | 0.0010276 | 0.0 | 0.08 Other | | 0.1016 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22992 ave 22992 max 22992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22992 Ave neighs/atom = 198.207 Neighbor list builds = 260 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658825 -409.8144 -409.8144 99.248135 -355.3962 -86.163899 739.30451 -409.8144 0 658900 -409.81701 -409.81701 9.5744408 2.6077641 16.436228 9.6793302 -409.81701 0 659000 -409.81702 -409.81702 0.53518905 0.76517628 1.0364335 -0.19604263 -409.81702 0 659100 -409.81702 -409.81702 -0.21364831 -0.36068314 -0.1299553 -0.15030649 -409.81702 0 659200 -409.81702 -409.81702 0.0063636598 0.017593223 0.0007960838 0.00070167252 -409.81702 0 659275 -409.81702 -409.81702 -0.00067753102 -0.0010695421 0.0018249046 -0.0027879557 -409.81702 0 Loop time of 0.555583 on 1 procs for 450 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.814403742 -409.817023756 -409.817023756 Force two-norm initial, final = 0.738795 7.17304e-06 Force max component initial, final = 0.633769 2.38952e-06 Final line search alpha, max atom move = 1 2.38952e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47085 | 0.47085 | 0.47085 | 0.0 | 84.75 Neigh | 0.020822 | 0.020822 | 0.020822 | 0.0 | 3.75 Comm | 0.016142 | 0.016142 | 0.016142 | 0.0 | 2.91 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.09 Other | | 0.04719 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 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 : 659275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659275 -409.76154 -409.76154 66.496887 -307.77046 -86.157663 593.41878 -409.76154 0 659300 -409.76317 -409.76317 1.1151796 -44.740859 24.67885 23.407547 -409.76317 0 659400 -409.7633 -409.7633 -1.7936728 -0.73244066 -2.3390306 -2.3095472 -409.7633 0 659500 -409.76331 -409.76331 0.53269729 0.83357961 -0.52149272 1.286005 -409.76331 0 659600 -409.76331 -409.76331 0.4354443 0.84306694 0.041413051 0.42185291 -409.76331 0 659700 -409.76331 -409.76331 -0.041035343 -0.075809045 -0.016074056 -0.031222929 -409.76331 0 659780 -409.76331 -409.76331 0.0012847684 0.0028026029 0.001758065 -0.00070636264 -409.76331 0 Loop time of 0.620188 on 1 procs for 505 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.76154349 -409.763305619 -409.763305619 Force two-norm initial, final = 0.604353 3.00321e-06 Force max component initial, final = 0.508771 2.40348e-06 Final line search alpha, max atom move = 1 2.40348e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52729 | 0.52729 | 0.52729 | 0.0 | 85.02 Neigh | 0.022318 | 0.022318 | 0.022318 | 0.0 | 3.60 Comm | 0.017924 | 0.017924 | 0.017924 | 0.0 | 2.89 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.08 Other | | 0.05203 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22976 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 198.069 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 : 659780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659780 -409.72009 -409.72009 47.18413 -238.32964 -77.077951 456.95998 -409.72009 0 659800 -409.72107 -409.72107 -65.051718 -7.6330281 -93.25822 -94.263905 -409.72107 0 659900 -409.72114 -409.72114 -0.01273575 0.12075936 -0.26305269 0.10408608 -409.72114 0 660000 -409.72115 -409.72115 -0.32608737 -0.71572451 -0.77146384 0.50892623 -409.72115 0 660100 -409.72115 -409.72115 -0.082729605 0.47290791 0.18260705 -0.90370378 -409.72115 0 660200 -409.72115 -409.72115 -0.17647881 -0.29019935 -0.17729042 -0.061946672 -409.72115 0 660300 -409.72115 -409.72115 -1.1629302e-05 -5.1347709e-05 8.2260122e-06 8.2337914e-06 -409.72115 0 660371 -409.72115 -409.72115 1.8944731e-07 3.8487411e-07 -6.7831638e-08 2.5129945e-07 -409.72115 0 Loop time of 0.731884 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 = -409.720085574 -409.721145684 -409.721145684 Force two-norm initial, final = 0.467607 9.91174e-10 Force max component initial, final = 0.391815 3.30072e-10 Final line search alpha, max atom move = 1 3.30072e-10 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62049 | 0.62049 | 0.62049 | 0.0 | 84.78 Neigh | 0.027778 | 0.027778 | 0.027778 | 0.0 | 3.80 Comm | 0.020934 | 0.020934 | 0.020934 | 0.0 | 2.86 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.09 Other | | 0.06193 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23008 ave 23008 max 23008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23008 Ave neighs/atom = 198.345 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 : 660371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660371 -409.69068 -409.69068 33.52494 -158.17367 -64.109049 322.85754 -409.69068 0 660400 -409.69119 -409.69119 6.0988707 7.2416901 0.076714168 10.978208 -409.69119 0 660500 -409.69121 -409.69121 -1.4138547 -0.34070395 -0.027458349 -3.8734016 -409.69121 0 660600 -409.69121 -409.69121 0.15746915 -0.19299736 0.39685413 0.2685507 -409.69121 0 660700 -409.69121 -409.69121 0.0021186198 0.0036911185 -0.0039543014 0.0066190424 -409.69121 0 660800 -409.69121 -409.69121 5.5183289e-05 -3.734676e-05 -7.7183122e-05 0.00028007975 -409.69121 0 660900 -409.69121 -409.69121 -4.954521e-08 3.724485e-07 -2.0808884e-07 -3.1299529e-07 -409.69121 0 661000 -409.69121 -409.69121 -3.7685447e-09 -8.2508643e-09 -3.486451e-09 4.3168118e-10 -409.69121 0 661100 -409.69121 -409.69121 -1.9639901e-09 -1.019937e-09 -2.7504571e-09 -2.1215761e-09 -409.69121 0 661200 -409.69121 -409.69121 3.5846024e-09 3.2878712e-09 3.4595708e-09 4.0063653e-09 -409.69121 0 661257 -409.69121 -409.69121 1.7551092e-09 -6.2391131e-11 2.6850772e-09 2.6426414e-09 -409.69121 0 Loop time of 1.12623 on 1 procs for 886 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.690680108 -409.691211028 -409.691211028 Force two-norm initial, final = 0.327995 3.35494e-12 Force max component initial, final = 0.27685 2.30258e-12 Final line search alpha, max atom move = 1 2.30258e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97573 | 0.97573 | 0.97573 | 0.0 | 86.64 Neigh | 0.018405 | 0.018405 | 0.018405 | 0.0 | 1.63 Comm | 0.031591 | 0.031591 | 0.031591 | 0.0 | 2.81 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.0010481 | 0.0010481 | 0.0010481 | 0.0 | 0.09 Other | | 0.09926 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 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 : 661257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661257 -409.67372 -409.67372 17.885711 -76.389304 -52.556403 182.60284 -409.67372 0 661300 -409.67389 -409.67389 -2.3298268 11.174938 -14.748325 -3.4160933 -409.67389 0 661400 -409.67389 -409.67389 -0.37456892 -0.54685561 -0.10487082 -0.47198035 -409.67389 0 661500 -409.67389 -409.67389 0.21051436 0.87680067 0.064736746 -0.30999432 -409.67389 0 661600 -409.67389 -409.67389 -0.0097451262 0.00068709829 -0.02237674 -0.0075457368 -409.67389 0 661700 -409.67389 -409.67389 0.00093665585 0.0011428939 0.0016411355 2.5938164e-05 -409.67389 0 661800 -409.67389 -409.67389 1.3919393e-06 -8.8909166e-06 1.639453e-05 -3.3277953e-06 -409.67389 0 661874 -409.67389 -409.67389 -1.3035019e-08 3.5127091e-07 -3.7892046e-07 -1.1455509e-08 -409.67389 0 Loop time of 0.786085 on 1 procs for 617 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.673717958 -409.673894352 -409.673894352 Force two-norm initial, final = 0.184431 4.58565e-10 Force max component initial, final = 0.15659 3.24956e-10 Final line search alpha, max atom move = 1 3.24956e-10 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67822 | 0.67822 | 0.67822 | 0.0 | 86.28 Neigh | 0.015786 | 0.015786 | 0.015786 | 0.0 | 2.01 Comm | 0.022039 | 0.022039 | 0.022039 | 0.0 | 2.80 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.08 Other | | 0.06924 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22992 ave 22992 max 22992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22992 Ave neighs/atom = 198.207 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 : 661874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661874 -409.66939 -409.66939 1.6963805 6.2762651 -41.786585 40.599462 -409.66939 0 661900 -409.66941 -409.66941 -0.1559061 -0.66272633 0.19395695 0.0010510932 -409.66941 0 662000 -409.66941 -409.66941 0.23246611 -0.15969422 0.31730448 0.53978806 -409.66941 0 662100 -409.66941 -409.66941 0.31561999 0.84530653 0.33331401 -0.23176058 -409.66941 0 662200 -409.66941 -409.66941 0.097364552 -0.026503677 0.064031928 0.2545654 -409.66941 0 662300 -409.66941 -409.66941 -0.0063436598 -0.016848832 -0.00049813552 -0.001684012 -409.66941 0 662338 -409.66941 -409.66941 -0.00048117957 0.0019040844 0.0016712405 -0.0050188636 -409.66941 0 Loop time of 0.579042 on 1 procs for 464 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.669394646 -409.66941094 -409.66941094 Force two-norm initial, final = 0.0531454 7.03828e-06 Force max component initial, final = 0.0358349 4.30398e-06 Final line search alpha, max atom move = 1 4.30398e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50831 | 0.50831 | 0.50831 | 0.0 | 87.78 Neigh | 0.0026498 | 0.0026498 | 0.0026498 | 0.0 | 0.46 Comm | 0.015956 | 0.015956 | 0.015956 | 0.0 | 2.76 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.09 Other | | 0.05153 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22992 ave 22992 max 22992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22992 Ave neighs/atom = 198.207 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662338 -409.67778 -409.67778 -13.796446 89.254326 -31.239727 -99.403936 -409.67778 0 662400 -409.67784 -409.67784 -1.0425028 2.5324029 -5.6447323 -0.015178984 -409.67784 0 662500 -409.67784 -409.67784 -0.28295755 -0.45756343 0.10000082 -0.49131005 -409.67784 0 662600 -409.67784 -409.67784 -0.0016903772 -0.17482488 0.057446623 0.11230712 -409.67784 0 662700 -409.67784 -409.67784 0.00022783673 -0.0017676741 -0.00091534263 0.0033665269 -409.67784 0 662800 -409.67784 -409.67784 -0.00014192345 3.5231131e-05 -0.00040773088 -5.3270611e-05 -409.67784 0 662900 -409.67784 -409.67784 1.6860792e-07 -6.5618382e-08 2.4955458e-07 3.2188756e-07 -409.67784 0 663000 -409.67784 -409.67784 -7.251875e-09 -5.963276e-09 -1.72866e-08 1.4942511e-09 -409.67784 0 663057 -409.67784 -409.67784 5.3476087e-09 4.8183211e-09 6.9601495e-09 4.2643555e-09 -409.67784 0 Loop time of 0.891529 on 1 procs for 719 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.677782284 -409.677838186 -409.677838186 Force two-norm initial, final = 0.121495 9.22427e-12 Force max component initial, final = 0.0852463 5.96898e-12 Final line search alpha, max atom move = 1 5.96898e-12 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78159 | 0.78159 | 0.78159 | 0.0 | 87.67 Neigh | 0.0062988 | 0.0062988 | 0.0062988 | 0.0 | 0.71 Comm | 0.02443 | 0.02443 | 0.02443 | 0.0 | 2.74 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.09 Other | | 0.07821 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22968 ave 22968 max 22968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22968 Ave neighs/atom = 198 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663057 -409.69884 -409.69884 -27.409107 172.08371 -20.394405 -233.91663 -409.69884 0 663100 -409.69912 -409.69912 -13.6485 -19.569176 -11.593912 -9.7824116 -409.69912 0 663200 -409.69913 -409.69913 -2.4673055 -3.2504234 -2.401723 -1.7497702 -409.69913 0 663300 -409.69913 -409.69913 0.40847984 -0.094967455 0.33584269 0.98456428 -409.69913 0 663400 -409.69913 -409.69913 -0.0013965475 -0.039262204 -0.040764913 0.075837474 -409.69913 0 663500 -409.69913 -409.69913 0.0013543587 0.0018102188 0.0010507337 0.0012021236 -409.69913 0 663600 -409.69913 -409.69913 0.00016519401 0.00062890603 -0.00030533328 0.0001720093 -409.69913 0 663624 -409.69913 -409.69913 2.2750118e-05 -1.0488628e-05 6.2043815e-05 1.6695167e-05 -409.69913 0 Loop time of 0.695529 on 1 procs for 567 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.698836668 -409.699125288 -409.699125288 Force two-norm initial, final = 0.2591 6.89619e-08 Force max component initial, final = 0.200597 5.32068e-08 Final line search alpha, max atom move = 1 5.32068e-08 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60611 | 0.60611 | 0.60611 | 0.0 | 87.14 Neigh | 0.0091252 | 0.0091252 | 0.0091252 | 0.0 | 1.31 Comm | 0.019266 | 0.019266 | 0.019266 | 0.0 | 2.77 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.09 Other | | 0.06028 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22976 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 198.069 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663624 -409.73238 -409.73238 -37.909122 254.383 -8.7014277 -359.40893 -409.73238 0 663700 -409.73307 -409.73307 14.253708 26.095268 12.091016 4.5748384 -409.73307 0 663800 -409.73307 -409.73307 1.7467934 2.7467238 0.094933829 2.3987227 -409.73307 0 663900 -409.73307 -409.73307 -0.02360165 -0.055544202 -0.023799596 0.0085388493 -409.73307 0 664000 -409.73307 -409.73307 -0.0055435758 -0.0053555654 -0.0052270687 -0.0060480933 -409.73307 0 664100 -409.73307 -409.73307 -1.4889811e-05 -7.3899217e-06 -2.0792009e-05 -1.6487503e-05 -409.73307 0 664200 -409.73307 -409.73307 9.6072276e-08 1.2617484e-07 1.2146684e-07 4.0575146e-08 -409.73307 0 664300 -409.73307 -409.73307 -2.7423919e-10 -2.5629017e-10 8.1893252e-09 -8.7557526e-09 -409.73307 0 664400 -409.73307 -409.73307 -7.7211501e-09 2.3976902e-10 -1.4833979e-08 -8.5692401e-09 -409.73307 0 664500 -409.73307 -409.73307 -5.5874149e-09 -4.392535e-09 -7.7718443e-09 -4.5978655e-09 -409.73307 0 664530 -409.73307 -409.73307 -5.0402303e-09 -7.3720669e-09 -1.1107467e-10 -7.6375494e-09 -409.73307 0 Loop time of 1.13619 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 = -409.732378148 -409.733074165 -409.733074165 Force two-norm initial, final = 0.392643 9.1396e-12 Force max component initial, final = 0.308202 6.55002e-12 Final line search alpha, max atom move = 1 6.55002e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98201 | 0.98201 | 0.98201 | 0.0 | 86.43 Neigh | 0.021348 | 0.021348 | 0.021348 | 0.0 | 1.88 Comm | 0.031912 | 0.031912 | 0.031912 | 0.0 | 2.81 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.0010123 | 0.0010123 | 0.0010123 | 0.0 | 0.09 Other | | 0.09972 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22972 ave 22972 max 22972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22972 Ave neighs/atom = 198.034 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664530 -409.77804 -409.77804 -43.892129 335.79693 4.4497398 -471.92306 -409.77804 0 664600 -409.77926 -409.77926 -21.979622 -28.070489 -28.322428 -9.5459478 -409.77926 0 664700 -409.77929 -409.77929 -11.311288 -13.874504 -19.128536 -0.93082372 -409.77929 0 664800 -409.77929 -409.77929 0.99917678 2.3891237 2.6083307 -1.9999241 -409.77929 0 664900 -409.77929 -409.77929 -0.63665491 1.0612898 -1.4587094 -1.5125451 -409.77929 0 665000 -409.77929 -409.77929 0.014343374 0.010622141 0.054548233 -0.022140251 -409.77929 0 665100 -409.77929 -409.77929 0.0018108837 -0.0024400044 0.0033540313 0.0045186241 -409.77929 0 665200 -409.77929 -409.77929 0.00044541477 0.00021564547 0.00042698518 0.00069361365 -409.77929 0 665300 -409.77929 -409.77929 -2.2308958e-09 3.3919609e-08 3.5206017e-08 -7.5818313e-08 -409.77929 0 665400 -409.77929 -409.77929 -2.1479235e-08 -1.1748018e-08 -1.9741474e-08 -3.2948212e-08 -409.77929 0 665500 -409.77929 -409.77929 -2.7745416e-09 -6.5828671e-09 -1.2177423e-09 -5.2301534e-10 -409.77929 0 665568 -409.77929 -409.77929 1.0072285e-08 1.3002805e-08 8.0618959e-09 9.1521539e-09 -409.77929 0 Loop time of 1.37385 on 1 procs for 1038 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.778044601 -409.779289909 -409.779289909 Force two-norm initial, final = 0.51682 1.62228e-11 Force max component initial, final = 0.40466 1.11463e-11 Final line search alpha, max atom move = 1 1.11463e-11 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0969 | 1.0969 | 1.0969 | 0.0 | 79.84 Neigh | 0.12325 | 0.12325 | 0.12325 | 0.0 | 8.97 Comm | 0.042506 | 0.042506 | 0.042506 | 0.0 | 3.09 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.0011523 | 0.0011523 | 0.0011523 | 0.0 | 0.08 Other | | 0.1098 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22964 ave 22964 max 22964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22964 Ave neighs/atom = 197.966 Neighbor list builds = 222 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665568 -409.83516 -409.83516 -57.53295 397.51819 16.863033 -586.98007 -409.83516 0 665600 -409.83698 -409.83698 -10.324691 -28.774805 -6.4842682 4.2849994 -409.83698 0 665700 -409.83708 -409.83708 -2.8914567 -1.3334852 -3.4023197 -3.9385651 -409.83708 0 665800 -409.83708 -409.83708 -0.85901466 -0.46002184 -1.6677372 -0.44928493 -409.83708 0 665900 -409.83708 -409.83708 -0.74945616 0.23662724 -1.8317954 -0.65320031 -409.83708 0 666000 -409.83708 -409.83708 0.16097165 -0.20965446 0.55201426 0.14055513 -409.83708 0 666100 -409.83708 -409.83708 0.012421411 0.0084233158 0.045460517 -0.016619598 -409.83708 0 666200 -409.83708 -409.83708 0.0035982834 -0.028610743 0.024577496 0.014828098 -409.83708 0 666300 -409.83708 -409.83708 -0.0012001738 -0.0015429727 0.00078235659 -0.0028399054 -409.83708 0 666400 -409.83708 -409.83708 9.6917842e-07 1.0223589e-05 -6.0032483e-06 -1.312805e-06 -409.83708 0 666500 -409.83708 -409.83708 1.8327725e-09 -3.5400822e-08 -6.5961938e-08 1.0686108e-07 -409.83708 0 666562 -409.83708 -409.83708 1.2052886e-09 3.2533805e-09 8.8749103e-10 -5.2500582e-10 -409.83708 0 Loop time of 1.22333 on 1 procs for 994 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.835157617 -409.837084076 -409.837084076 Force two-norm initial, final = 0.632991 3.39538e-12 Force max component initial, final = 0.503278 2.78846e-12 Final line search alpha, max atom move = 1 2.78846e-12 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0457 | 1.0457 | 1.0457 | 0.0 | 85.48 Neigh | 0.03869 | 0.03869 | 0.03869 | 0.0 | 3.16 Comm | 0.034654 | 0.034654 | 0.034654 | 0.0 | 2.83 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.02 Modify | 0.0010667 | 0.0010667 | 0.0010667 | 0.0 | 0.09 Other | | 0.103 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22976 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 198.069 Neighbor list builds = 66 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 666562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666562 -409.90218 -409.90218 -86.176241 425.04247 27.574983 -711.14617 -409.90218 0 666600 -409.90478 -409.90478 -66.488258 -18.45285 -33.575252 -147.43667 -409.90478 0 666700 -409.90491 -409.90491 0.83027618 -8.9304301 7.1371749 4.2840838 -409.90491 0 666800 -409.90492 -409.90492 0.11862879 0.30768723 -0.22268838 0.27088753 -409.90492 0 666900 -409.90492 -409.90492 0.040873513 0.040393287 0.029679661 0.052547592 -409.90492 0 666984 -409.90492 -409.90492 0.00036462782 6.2896401e-05 5.5489667e-05 0.00097549739 -409.90492 0 Loop time of 0.560966 on 1 procs for 422 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.90217773 -409.904915327 -409.904915327 Force two-norm initial, final = 0.740033 4.16732e-06 Force max component initial, final = 0.60968 8.36487e-07 Final line search alpha, max atom move = 1 8.36487e-07 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44239 | 0.44239 | 0.44239 | 0.0 | 78.86 Neigh | 0.056417 | 0.056417 | 0.056417 | 0.0 | 10.06 Comm | 0.017776 | 0.017776 | 0.017776 | 0.0 | 3.17 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.08 Other | | 0.04382 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 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 : 666984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666984 -409.977 -409.977 -120.64174 421.27245 35.417418 -818.61508 -409.977 0 667000 -409.98006 -409.98006 -17.528336 -120.94296 61.636602 6.721346 -409.98006 0 667100 -409.98052 -409.98052 18.26101 18.163639 17.371685 19.247704 -409.98052 0 667200 -409.98055 -409.98055 3.8007613 2.768638 2.4303151 6.2033308 -409.98055 0 667300 -409.98055 -409.98055 0.67181562 0.39481225 0.37281829 1.2478163 -409.98055 0 667400 -409.98055 -409.98055 0.68758886 0.69508513 1.7005562 -0.33287477 -409.98055 0 667500 -409.98055 -409.98055 0.23756894 -0.035788458 0.63105554 0.11743973 -409.98055 0 667600 -409.98055 -409.98055 0.040832089 0.0063324206 0.12444712 -0.0082832724 -409.98055 0 667700 -409.98055 -409.98055 0.010921427 0.023498751 0.0017134353 0.0075520949 -409.98055 0 667800 -409.98055 -409.98055 1.308146e-06 6.8278815e-06 1.1043606e-05 -1.394705e-05 -409.98055 0 667835 -409.98055 -409.98055 -1.1367534e-07 -4.5467463e-08 9.9176504e-08 -3.9473507e-07 -409.98055 0 Loop time of 1.15718 on 1 procs for 851 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.9769992 -409.980550362 -409.980550362 Force two-norm initial, final = 0.823001 7.24114e-10 Force max component initial, final = 0.701729 3.38451e-10 Final line search alpha, max atom move = 1 3.38451e-10 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93218 | 0.93218 | 0.93218 | 0.0 | 80.56 Neigh | 0.09338 | 0.09338 | 0.09338 | 0.0 | 8.07 Comm | 0.035465 | 0.035465 | 0.035465 | 0.0 | 3.06 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.02 Modify | 0.00098228 | 0.00098228 | 0.00098228 | 0.0 | 0.08 Other | | 0.09496 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22757 ave 22757 max 22757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22757 Ave neighs/atom = 196.181 Neighbor list builds = 158 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 : 667835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667835 -410.05688 -410.05688 -188.36726 324.55832 33.346982 -923.00709 -410.05688 0 667900 -410.06107 -410.06107 -47.409736 -9.4195335 -40.384104 -92.425569 -410.06107 0 668000 -410.06123 -410.06123 4.8890759 1.1713976 4.8291708 8.6666593 -410.06123 0 668100 -410.06124 -410.06124 -0.011703591 -0.060948826 -0.14310429 0.16894234 -410.06124 0 668200 -410.06124 -410.06124 0.07451184 0.1682609 1.206344 -1.1510694 -410.06124 0 668300 -410.06124 -410.06124 0.070594344 0.13247897 0.027894519 0.051409538 -410.06124 0 668400 -410.06124 -410.06124 0.0039803587 -0.0040386897 0.0020187867 0.013960979 -410.06124 0 668500 -410.06124 -410.06124 0.025811798 0.015562762 0.024002738 0.037869893 -410.06124 0 668600 -410.06124 -410.06124 -0.00016656697 -0.00017226177 -0.00013900618 -0.00018843296 -410.06124 0 668700 -410.06124 -410.06124 -1.2934516e-06 5.5432097e-06 2.1958847e-06 -1.1619449e-05 -410.06124 0 668800 -410.06124 -410.06124 2.6392085e-09 6.48532e-07 -6.4156043e-07 9.4605233e-10 -410.06124 0 668900 -410.06124 -410.06124 -4.4089895e-08 -8.3287735e-08 -4.3051085e-08 -5.9308641e-09 -410.06124 0 669000 -410.06124 -410.06124 3.4697978e-09 7.0966218e-09 -6.6826441e-09 9.9954158e-09 -410.06124 0 669100 -410.06124 -410.06124 2.9961232e-09 3.5094733e-10 5.8652235e-09 2.7721987e-09 -410.06124 0 669159 -410.06124 -410.06124 -5.556699e-09 -6.0379215e-09 -6.6415083e-09 -3.9906671e-09 -410.06124 0 Loop time of 1.69366 on 1 procs for 1324 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.056877559 -410.061243729 -410.061243729 Force two-norm initial, final = 0.876308 8.51799e-12 Force max component initial, final = 0.791095 5.69149e-12 Final line search alpha, max atom move = 1 5.69149e-12 Iterations, force evaluations = 1324 2648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4362 | 1.4362 | 1.4362 | 0.0 | 84.80 Neigh | 0.062344 | 0.062344 | 0.062344 | 0.0 | 3.68 Comm | 0.048463 | 0.048463 | 0.048463 | 0.0 | 2.86 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.02 Modify | 0.0014222 | 0.0014222 | 0.0014222 | 0.0 | 0.08 Other | | 0.1449 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22761 ave 22761 max 22761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22761 Ave neighs/atom = 196.216 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 : 669159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669159 -410.13893 -410.13893 -250.80293 208.13266 50.656063 -1011.1975 -410.13893 0 669200 -410.14363 -410.14363 36.939634 19.482953 52.950832 38.385115 -410.14363 0 669300 -410.1439 -410.1439 19.490251 22.113714 23.059262 13.297777 -410.1439 0 669400 -410.14391 -410.14391 1.7908393 1.7120747 2.9901705 0.67027259 -410.14391 0 669500 -410.14391 -410.14391 -1.0856413 -0.27465486 -0.81548436 -2.1667846 -410.14391 0 669600 -410.14391 -410.14391 -0.074193513 0.017490139 -0.030162153 -0.20990853 -410.14391 0 669700 -410.14391 -410.14391 -0.18941567 -0.34875162 -0.16237454 -0.057120842 -410.14391 0 669800 -410.14391 -410.14391 -0.13789289 -0.080130199 0.013314869 -0.34686335 -410.14391 0 669900 -410.14391 -410.14391 0.0043593988 0.0082043427 -0.0031445909 0.0080184447 -410.14391 0 670000 -410.14391 -410.14391 3.4673229e-05 2.1967879e-05 4.954587e-05 3.2505939e-05 -410.14391 0 670100 -410.14391 -410.14391 7.4255064e-07 -2.0870221e-07 -1.5450612e-06 3.9814153e-06 -410.14391 0 670165 -410.14391 -410.14391 1.7554666e-08 3.3568458e-08 1.5954213e-08 3.1413263e-09 -410.14391 0 Loop time of 1.30437 on 1 procs for 1006 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.138928417 -410.143908314 -410.143908314 Force two-norm initial, final = 0.924216 6.30669e-11 Force max component initial, final = 0.866502 2.87514e-11 Final line search alpha, max atom move = 1 2.87514e-11 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0898 | 1.0898 | 1.0898 | 0.0 | 83.55 Neigh | 0.06671 | 0.06671 | 0.06671 | 0.0 | 5.11 Comm | 0.037934 | 0.037934 | 0.037934 | 0.0 | 2.91 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.0011241 | 0.0011241 | 0.0011241 | 0.0 | 0.09 Other | | 0.1086 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 Neighbor list builds = 113 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670165 -410.2203 -410.2203 -323.06588 24.84031 58.311439 -1052.3494 -410.2203 0 670200 -410.22519 -410.22519 -61.286959 -32.090412 -183.65153 31.88106 -410.22519 0 670300 -410.22546 -410.22546 -0.0040747463 -2.2499457 -0.50653976 2.7442612 -410.22546 0 670400 -410.22546 -410.22546 0.1970721 -0.075545726 0.37564646 0.29111556 -410.22546 0 670500 -410.22546 -410.22546 0.48569847 0.58302579 0.60555079 0.26851884 -410.22546 0 670600 -410.22546 -410.22546 0.20510465 -0.20667325 0.18036854 0.64161867 -410.22546 0 670700 -410.22546 -410.22546 -0.025793331 -0.036922696 -0.032438119 -0.0080191764 -410.22546 0 670800 -410.22546 -410.22546 -0.019224776 -0.008733283 -0.013451695 -0.035489351 -410.22546 0 670900 -410.22546 -410.22546 0.00012311155 0.00050090854 0.00030316596 -0.00043473984 -410.22546 0 671000 -410.22546 -410.22546 0.0001189415 0.00011120989 7.0765327e-05 0.00017484927 -410.22546 0 671100 -410.22546 -410.22546 4.4636669e-06 5.3492213e-06 4.0821614e-06 3.959618e-06 -410.22546 0 671200 -410.22546 -410.22546 3.341996e-10 1.9254358e-09 1.3518179e-09 -2.2746549e-09 -410.22546 0 671204 -410.22546 -410.22546 6.1454094e-09 6.1309564e-09 6.7851949e-09 5.5200768e-09 -410.22546 0 Loop time of 1.35741 on 1 procs for 1039 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.220297215 -410.225458251 -410.225458251 Force two-norm initial, final = 0.941118 1.12765e-11 Force max component initial, final = 0.901525 5.81073e-12 Final line search alpha, max atom move = 1 5.81073e-12 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1568 | 1.1568 | 1.1568 | 0.0 | 85.22 Neigh | 0.042897 | 0.042897 | 0.042897 | 0.0 | 3.16 Comm | 0.038842 | 0.038842 | 0.038842 | 0.0 | 2.86 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.02 Modify | 0.0011513 | 0.0011513 | 0.0011513 | 0.0 | 0.08 Other | | 0.1174 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 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 : 671204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671204 -410.29706 -410.29706 -348.34829 -93.222588 49.880884 -1001.7032 -410.29706 0 671300 -410.30154 -410.30154 -21.424639 -2.134054 -49.316934 -12.82293 -410.30154 0 671400 -410.30158 -410.30158 -0.50709446 -0.57507705 -0.88036235 -0.065843991 -410.30158 0 671500 -410.30158 -410.30158 0.63400018 0.15466908 0.98080236 0.76652909 -410.30158 0 671600 -410.30158 -410.30158 0.041435634 0.036956737 0.053449956 0.033900208 -410.30158 0 671605 -410.30158 -410.30158 -0.020236864 -0.02492271 -0.022421523 -0.013366358 -410.30158 0 Loop time of 0.528693 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 = -410.297056147 -410.301580285 -410.301580285 Force two-norm initial, final = 0.897024 5.39015e-05 Force max component initial, final = 0.85787 2.13361e-05 Final line search alpha, max atom move = 1 2.13361e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43326 | 0.43326 | 0.43326 | 0.0 | 81.95 Neigh | 0.035965 | 0.035965 | 0.035965 | 0.0 | 6.80 Comm | 0.015835 | 0.015835 | 0.015835 | 0.0 | 3.00 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.08 Other | | 0.04309 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22828 ave 22828 max 22828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22828 Ave neighs/atom = 196.793 Neighbor list builds = 64 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671605 -410.36337 -410.36337 -308.56884 -201.73986 92.312115 -816.27877 -410.36337 0 671700 -410.36636 -410.36636 9.9317254 -5.501149 -21.652838 56.949163 -410.36636 0 671800 -410.36637 -410.36637 -0.68431378 0.15701648 -1.3924185 -0.81753936 -410.36637 0 671900 -410.36637 -410.36637 0.32302141 0.4582172 -0.56320715 1.0740542 -410.36637 0 672000 -410.36637 -410.36637 0.0095053028 -0.014001729 0.02198541 0.020532227 -410.36637 0 672100 -410.36637 -410.36637 0.010698726 0.015673014 -0.013177693 0.029600855 -410.36637 0 672200 -410.36637 -410.36637 0.001418586 0.0007845245 0.0015157209 0.0019555127 -410.36637 0 672300 -410.36637 -410.36637 0.0018022291 -0.0019957134 0.0046799825 0.0027224182 -410.36637 0 672400 -410.36637 -410.36637 2.3781935e-05 2.419207e-05 2.1886166e-05 2.5267568e-05 -410.36637 0 672500 -410.36637 -410.36637 3.4941128e-08 7.1221298e-08 8.8168313e-10 3.2720404e-08 -410.36637 0 672600 -410.36637 -410.36637 -4.0146818e-09 -6.4494461e-10 -2.9071223e-09 -8.4919785e-09 -410.36637 0 672655 -410.36637 -410.36637 5.5659754e-09 5.9453426e-09 4.8917849e-09 5.8607987e-09 -410.36637 0 Loop time of 1.35981 on 1 procs for 1050 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.363368654 -410.366373414 -410.366373414 Force two-norm initial, final = 0.752402 8.86613e-12 Force max component initial, final = 0.698856 5.08896e-12 Final line search alpha, max atom move = 1 5.08896e-12 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1618 | 1.1618 | 1.1618 | 0.0 | 85.43 Neigh | 0.040908 | 0.040908 | 0.040908 | 0.0 | 3.01 Comm | 0.03863 | 0.03863 | 0.03863 | 0.0 | 2.84 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.02 Modify | 0.0011621 | 0.0011621 | 0.0011621 | 0.0 | 0.09 Other | | 0.1171 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22836 ave 22836 max 22836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22836 Ave neighs/atom = 196.862 Neighbor list builds = 69 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672655 -410.41068 -410.41068 -229.06149 -266.43841 141.48761 -562.23367 -410.41068 0 672700 -410.41207 -410.41207 -8.2457973 -31.791082 -2.4120883 9.4657784 -410.41207 0 672800 -410.41212 -410.41212 2.1142948 -0.35186818 -2.254125 8.9488775 -410.41212 0 672900 -410.41212 -410.41212 -1.0010681 -2.1085706 -1.6562121 0.7615785 -410.41212 0 673000 -410.41212 -410.41212 -0.70296514 -0.62223727 -0.30040155 -1.1862566 -410.41212 0 673100 -410.41212 -410.41212 0.3611295 0.64083861 0.040715595 0.4018343 -410.41212 0 673200 -410.41212 -410.41212 0.045048395 0.044873228 -0.0041437346 0.094415692 -410.41212 0 673300 -410.41212 -410.41212 -0.0030648748 0.010717213 -0.0079382431 -0.011973595 -410.41212 0 673334 -410.41212 -410.41212 -7.7220174e-05 -5.8094821e-05 -2.920941e-05 -0.00014435629 -410.41212 0 Loop time of 0.853517 on 1 procs for 679 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.410681575 -410.412118301 -410.412118301 Force two-norm initial, final = 0.564258 4.59365e-07 Force max component initial, final = 0.481242 1.2357e-07 Final line search alpha, max atom move = 1 1.2357e-07 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72233 | 0.72233 | 0.72233 | 0.0 | 84.63 Neigh | 0.034404 | 0.034404 | 0.034404 | 0.0 | 4.03 Comm | 0.024385 | 0.024385 | 0.024385 | 0.0 | 2.86 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.09 Other | | 0.07149 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22824 ave 22824 max 22824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22824 Ave neighs/atom = 196.759 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 : 673334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673334 -410.43358 -410.43358 -113.82524 -277.91539 200.39499 -263.95531 -410.43358 0 673400 -410.43392 -410.43392 -12.861336 -29.654629 -7.3132607 -1.6161183 -410.43392 0 673500 -410.43393 -410.43393 -1.395584 1.4611306 -5.0192142 -0.62866831 -410.43393 0 673600 -410.43393 -410.43393 3.4195216 6.3511136 3.0430085 0.86444274 -410.43393 0 673700 -410.43393 -410.43393 0.04920138 0.16247315 -0.049050026 0.034181018 -410.43393 0 673800 -410.43393 -410.43393 -0.18310816 -0.36324647 -0.010159798 -0.17591821 -410.43393 0 673900 -410.43393 -410.43393 0.0036794512 0.002335087 0.00032682082 0.0083764456 -410.43393 0 674000 -410.43393 -410.43393 3.4325232e-05 3.3780585e-05 -4.8168338e-06 7.4011944e-05 -410.43393 0 674020 -410.43393 -410.43393 0.00010707675 0.00014378533 0.00013949822 3.7946713e-05 -410.43393 0 Loop time of 0.842697 on 1 procs for 686 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.433578977 -410.433932053 -410.433932053 Force two-norm initial, final = 0.376121 1.81065e-07 Force max component initial, final = 0.237843 1.23064e-07 Final line search alpha, max atom move = 1 1.23064e-07 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72125 | 0.72125 | 0.72125 | 0.0 | 85.59 Neigh | 0.025204 | 0.025204 | 0.025204 | 0.0 | 2.99 Comm | 0.02403 | 0.02403 | 0.02403 | 0.0 | 2.85 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.08 Other | | 0.07131 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22844 ave 22844 max 22844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22844 Ave neighs/atom = 196.931 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 : 674020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674020 -410.43131 -410.43131 0.21913548 -285.44463 251.79266 34.30938 -410.43131 0 674100 -410.4314 -410.4314 1.4216332 0.77006216 0.37148269 3.1233547 -410.4314 0 674200 -410.4314 -410.4314 3.0781554 2.1573011 1.3780247 5.6991406 -410.4314 0 674300 -410.4314 -410.4314 0.76952607 0.4740109 0.15871683 1.6758505 -410.4314 0 674400 -410.4314 -410.4314 -7.660047 -5.2515341 -3.1033322 -14.625275 -410.4314 0 674500 -410.4314 -410.4314 -0.40665054 -0.18993679 0.083428525 -1.1134434 -410.4314 0 674600 -410.4314 -410.4314 -0.13633627 -0.088292858 -0.042112112 -0.27860385 -410.4314 0 674700 -410.4314 -410.4314 -0.014381088 -0.03278021 -0.0010026279 -0.009360425 -410.4314 0 674800 -410.4314 -410.4314 -0.00034195634 -0.00036976123 -0.00029493807 -0.00036116973 -410.4314 0 674900 -410.4314 -410.4314 1.1683656e-05 1.1887159e-05 2.2527547e-05 6.3626055e-07 -410.4314 0 674917 -410.4314 -410.4314 1.1797055e-07 -1.7619898e-06 -3.5054592e-06 5.6213606e-06 -410.4314 0 Loop time of 1.07657 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 = -410.431305179 -410.431400379 -410.431400379 Force two-norm initial, final = 0.328191 6.86992e-09 Force max component initial, final = 0.244269 4.81034e-09 Final line search alpha, max atom move = 1 4.81034e-09 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93886 | 0.93886 | 0.93886 | 0.0 | 87.21 Neigh | 0.013315 | 0.013315 | 0.013315 | 0.0 | 1.24 Comm | 0.0297 | 0.0297 | 0.0297 | 0.0 | 2.76 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00092173 | 0.00092173 | 0.00092173 | 0.0 | 0.09 Other | | 0.09359 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22656 ave 22656 max 22656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22656 Ave neighs/atom = 195.31 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674917 -410.40757 -410.40757 101.81621 -281.49805 290.64659 296.30008 -410.40757 0 675000 -410.40808 -410.40808 -8.4969666 -4.6278603 0.52576674 -21.388806 -410.40808 0 675100 -410.40809 -410.40809 -1.7804137 -1.0629347 -0.30839579 -3.9699106 -410.40809 0 675200 -410.40809 -410.40809 -2.8699369 -1.8260783 -0.81783537 -5.965897 -410.40809 0 675300 -410.40809 -410.40809 -3.19835 -1.8571295 -0.50309884 -7.2348217 -410.40809 0 675400 -410.40809 -410.40809 -0.29985366 -0.17591664 -0.053887563 -0.66975677 -410.40809 0 675500 -410.40809 -410.40809 -0.35038338 -0.20901509 -0.069023762 -0.77311129 -410.40809 0 675600 -410.40809 -410.40809 -0.2282719 -0.13533659 -0.042710751 -0.50676836 -410.40809 0 675700 -410.40809 -410.40809 0.1738298 0.2021773 0.11166734 0.20764475 -410.40809 0 675800 -410.40809 -410.40809 -0.52902889 -0.77495788 -0.47006426 -0.34206452 -410.40809 0 675900 -410.40809 -410.40809 -0.0074871702 -0.00146093 -0.014942536 -0.0060580449 -410.40809 0 675945 -410.40809 -410.40809 -0.029178079 -0.072997983 -0.019277283 0.0047410302 -410.40809 0 Loop time of 1.40276 on 1 procs for 1028 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.407567316 -410.408091586 -410.408091586 Force two-norm initial, final = 0.437984 6.53003e-05 Force max component initial, final = 0.253557 6.24873e-05 Final line search alpha, max atom move = 1 6.24873e-05 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.12 | 1.12 | 1.12 | 0.0 | 79.84 Neigh | 0.12528 | 0.12528 | 0.12528 | 0.0 | 8.93 Comm | 0.04343 | 0.04343 | 0.04343 | 0.0 | 3.10 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.001132 | 0.001132 | 0.001132 | 0.0 | 0.08 Other | | 0.1128 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22652 ave 22652 max 22652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22652 Ave neighs/atom = 195.276 Neighbor list builds = 220 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675945 -410.36828 -410.36828 144.76625 -362.33107 314.1435 482.48631 -410.36828 0 676000 -410.36943 -410.36943 12.878563 22.936475 5.8809322 9.8182818 -410.36943 0 676100 -410.36946 -410.36946 -0.18869033 0.089878344 -1.1570561 0.50110673 -410.36946 0 676200 -410.36946 -410.36946 -0.54236906 -0.67974951 -0.55334278 -0.39401489 -410.36946 0 676300 -410.36946 -410.36946 -0.015194379 0.00049804975 -0.0053618253 -0.040719361 -410.36946 0 676400 -410.36946 -410.36946 -0.051490717 -0.098274017 0.0024295394 -0.058627675 -410.36946 0 676500 -410.36946 -410.36946 -0.007125859 -0.011231515 0.00020852252 -0.010354584 -410.36946 0 676600 -410.36946 -410.36946 -0.0075829012 -0.0046651302 -0.01059169 -0.0074918836 -410.36946 0 676604 -410.36946 -410.36946 -0.011388579 -0.020972695 -0.0070698047 -0.0061232359 -410.36946 0 Loop time of 0.815663 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 = -410.368280841 -410.369462644 -410.369462644 Force two-norm initial, final = 0.597293 2.36147e-05 Force max component initial, final = 0.4129 1.79557e-05 Final line search alpha, max atom move = 1 1.79557e-05 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69828 | 0.69828 | 0.69828 | 0.0 | 85.61 Neigh | 0.024794 | 0.024794 | 0.024794 | 0.0 | 3.04 Comm | 0.023041 | 0.023041 | 0.023041 | 0.0 | 2.82 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.08 Other | | 0.06871 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22868 ave 22868 max 22868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22868 Ave neighs/atom = 197.138 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 : 676604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676604 -410.3196 -410.3196 188.89771 -361.63039 324.28078 604.04273 -410.3196 0 676700 -410.32131 -410.32131 0.53777038 0.22986538 -4.7554501 6.1388959 -410.32131 0 676800 -410.32131 -410.32131 0.61405152 -1.9989482 2.1022908 1.7388119 -410.32131 0 676900 -410.32131 -410.32131 -0.087216859 0.041928308 -0.18257982 -0.12099907 -410.32131 0 677000 -410.32131 -410.32131 -0.014100776 -0.020571516 -0.014041083 -0.0076897289 -410.32131 0 677100 -410.32131 -410.32131 -0.086694184 -0.16927886 -0.14622298 0.055419293 -410.32131 0 677200 -410.32131 -410.32131 -0.0039949314 -0.0010356581 -0.00070635442 -0.010242782 -410.32131 0 677300 -410.32131 -410.32131 -0.0022146985 -0.0030947068 -0.0033768258 -0.000172563 -410.32131 0 677400 -410.32131 -410.32131 6.4182593e-06 7.7479005e-05 9.2551531e-05 -0.00015077576 -410.32131 0 677500 -410.32131 -410.32131 -2.0834466e-08 3.2353436e-08 2.423105e-09 -9.7279938e-08 -410.32131 0 677579 -410.32131 -410.32131 1.4527989e-08 2.4085707e-08 1.1687484e-08 7.8107772e-09 -410.32131 0 Loop time of 1.191 on 1 procs for 975 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.319600772 -410.321307914 -410.321307914 Force two-norm initial, final = 0.682894 2.69169e-11 Force max component initial, final = 0.51697 2.06236e-11 Final line search alpha, max atom move = 1 2.06236e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0347 | 1.0347 | 1.0347 | 0.0 | 86.88 Neigh | 0.020529 | 0.020529 | 0.020529 | 0.0 | 1.72 Comm | 0.033049 | 0.033049 | 0.033049 | 0.0 | 2.77 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 0.08 Other | | 0.1015 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22864 ave 22864 max 22864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22864 Ave neighs/atom = 197.103 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 : 677579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677579 -410.26809 -410.26809 226.17606 -305.16933 323.56403 660.13347 -410.26809 0 677600 -410.26982 -410.26982 -140.33163 18.968042 -149.0073 -290.95564 -410.26982 0 677700 -410.27001 -410.27001 -1.1329288 -1.3313776 -0.45153925 -1.6158697 -410.27001 0 677800 -410.27001 -410.27001 0.24893375 0.033026763 0.79650741 -0.082732911 -410.27001 0 677900 -410.27001 -410.27001 -0.093004957 -0.073442279 -0.22385101 0.018278416 -410.27001 0 678000 -410.27001 -410.27001 -0.013878406 -0.047285448 -0.012673053 0.018323284 -410.27001 0 678100 -410.27001 -410.27001 0.00011150886 0.00054231166 0.00053094315 -0.00073872824 -410.27001 0 678200 -410.27001 -410.27001 3.5533733e-05 4.6547586e-05 1.8390428e-05 4.1663185e-05 -410.27001 0 678300 -410.27001 -410.27001 -9.8079413e-09 3.3817406e-08 -7.2978666e-08 9.7374353e-09 -410.27001 0 678400 -410.27001 -410.27001 6.2903193e-09 -7.3540786e-10 6.0788551e-09 1.3527511e-08 -410.27001 0 678463 -410.27001 -410.27001 5.0723934e-10 1.4048351e-09 -4.3005874e-11 1.5988883e-10 -410.27001 0 Loop time of 1.08335 on 1 procs for 884 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.268086211 -410.270007914 -410.270007914 Force two-norm initial, final = 0.702699 2.2511e-12 Force max component initial, final = 0.565051 1.20305e-12 Final line search alpha, max atom move = 1 1.20305e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9332 | 0.9332 | 0.9332 | 0.0 | 86.14 Neigh | 0.026288 | 0.026288 | 0.026288 | 0.0 | 2.43 Comm | 0.030483 | 0.030483 | 0.030483 | 0.0 | 2.81 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.0010135 | 0.0010135 | 0.0010135 | 0.0 | 0.09 Other | | 0.09219 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22848 ave 22848 max 22848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22848 Ave neighs/atom = 196.966 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 : 678463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678463 -410.21919 -410.21919 247.8948 -229.42813 315.53228 657.58025 -410.21919 0 678500 -410.22092 -410.22092 -55.849908 -76.87911 -31.724015 -58.946597 -410.22092 0 678600 -410.221 -410.221 0.7057133 0.7735884 -0.53985803 1.8834095 -410.221 0 678700 -410.221 -410.221 -0.3803075 1.231935 -0.52178867 -1.8510688 -410.221 0 678800 -410.221 -410.221 -0.15643467 -0.018884957 -0.055774885 -0.39464418 -410.221 0 678900 -410.221 -410.221 0.0042192282 -0.004185936 0.0035926212 0.013251 -410.221 0 679000 -410.221 -410.221 -8.6198872e-06 -9.0028881e-06 -5.64675e-06 -1.1210023e-05 -410.221 0 679100 -410.221 -410.221 -2.7184859e-09 1.6042505e-08 -1.5362639e-10 -2.4044336e-08 -410.221 0 679200 -410.221 -410.221 -1.3823884e-09 3.6585257e-09 4.3750217e-09 -1.2180713e-08 -410.221 0 679224 -410.221 -410.221 2.6023638e-09 4.5614585e-10 1.9858955e-09 5.3650501e-09 -410.221 0 Loop time of 0.968089 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 = -410.219185092 -410.221002219 -410.221002219 Force two-norm initial, final = 0.675141 5.74787e-12 Force max component initial, final = 0.562961 4.59283e-12 Final line search alpha, max atom move = 1 4.59283e-12 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.827 | 0.827 | 0.827 | 0.0 | 85.43 Neigh | 0.028976 | 0.028976 | 0.028976 | 0.0 | 2.99 Comm | 0.027755 | 0.027755 | 0.027755 | 0.0 | 2.87 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.09 Other | | 0.0833 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22856 ave 22856 max 22856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22856 Ave neighs/atom = 197.034 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679224 -410.17731 -410.17731 220.01644 -201.84572 264.76748 597.12755 -410.17731 0 679300 -410.17872 -410.17872 5.9413012 6.9247339 8.2664246 2.6327451 -410.17872 0 679400 -410.17874 -410.17874 -0.21648784 1.8556048 -0.3814773 -2.123591 -410.17874 0 679500 -410.17874 -410.17874 -0.53839389 -0.4624378 -0.50835834 -0.64438552 -410.17874 0 679600 -410.17874 -410.17874 -6.7737844e-05 -7.0834092e-05 -0.00015125487 1.8875431e-05 -410.17874 0 679700 -410.17874 -410.17874 2.2780789e-07 -3.6722099e-06 3.3049978e-06 1.0506358e-06 -410.17874 0 679759 -410.17874 -410.17874 -2.3181693e-07 5.7215112e-08 -2.9954585e-07 -4.5312006e-07 -410.17874 0 Loop time of 0.69022 on 1 procs for 535 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.177312812 -410.178735254 -410.178735254 Force two-norm initial, final = 0.60256 4.77177e-10 Force max component initial, final = 0.51131 3.87982e-10 Final line search alpha, max atom move = 1 3.87982e-10 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58464 | 0.58464 | 0.58464 | 0.0 | 84.70 Neigh | 0.026354 | 0.026354 | 0.026354 | 0.0 | 3.82 Comm | 0.01972 | 0.01972 | 0.01972 | 0.0 | 2.86 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.09 Other | | 0.05877 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22852 ave 22852 max 22852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22852 Ave neighs/atom = 197 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 : 679759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679759 -410.14527 -410.14527 186.25498 -152.27001 202.12484 508.91012 -410.14527 0 679800 -410.14614 -410.14614 -1.9179206 -10.905124 -40.667169 45.818531 -410.14614 0 679900 -410.14621 -410.14621 -0.76087824 -0.30036962 -1.8183332 -0.16393193 -410.14621 0 680000 -410.14621 -410.14621 -0.4115269 0.071997413 -0.64479127 -0.66178685 -410.14621 0 680100 -410.14621 -410.14621 -0.14138141 -0.044137101 0.040975803 -0.42098294 -410.14621 0 680142 -410.14621 -410.14621 -0.00074483657 -0.0071832035 -0.0062626741 0.011211368 -410.14621 0 Loop time of 0.514797 on 1 procs for 383 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.145272813 -410.146206753 -410.146206753 Force two-norm initial, final = 0.499496 3.78977e-05 Force max component initial, final = 0.435854 9.60153e-06 Final line search alpha, max atom move = 1 9.60153e-06 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43503 | 0.43503 | 0.43503 | 0.0 | 84.51 Neigh | 0.01988 | 0.01988 | 0.01988 | 0.0 | 3.86 Comm | 0.014907 | 0.014907 | 0.014907 | 0.0 | 2.90 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.09 Other | | 0.04441 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22840 ave 22840 max 22840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22840 Ave neighs/atom = 196.897 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 : 680142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680142 -410.12392 -410.12392 146.3345 -80.372685 155.97159 363.40458 -410.12392 0 680200 -410.12438 -410.12438 -1.2327138 -1.606557 -2.3072623 0.21567773 -410.12438 0 680300 -410.12439 -410.12439 -0.20869809 -0.93165198 -1.2329138 1.5384716 -410.12439 0 680400 -410.12439 -410.12439 0.1746649 -0.20571758 0.41405022 0.31566206 -410.12439 0 680500 -410.12439 -410.12439 -0.061423481 0.2002438 -0.080540843 -0.3039734 -410.12439 0 680600 -410.12439 -410.12439 -0.0015465042 -0.0035523307 -0.00036203306 -0.00072514884 -410.12439 0 680700 -410.12439 -410.12439 -2.0145974e-05 -0.00012838448 0.00015592863 -8.7982078e-05 -410.12439 0 680800 -410.12439 -410.12439 -2.7370483e-08 -1.9268257e-07 6.5483125e-08 4.5087998e-08 -410.12439 0 680900 -410.12439 -410.12439 2.8907247e-08 -4.3919233e-09 7.1096621e-08 2.0017043e-08 -410.12439 0 681000 -410.12439 -410.12439 3.8690343e-09 3.5656574e-09 4.7830387e-09 3.2584069e-09 -410.12439 0 681010 -410.12439 -410.12439 -2.8106442e-09 -6.6249534e-09 -2.8487771e-09 1.041798e-09 -410.12439 0 Loop time of 1.07007 on 1 procs for 868 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.123916694 -410.124387222 -410.124387222 Force two-norm initial, final = 0.354213 6.3577e-12 Force max component initial, final = 0.311286 5.67601e-12 Final line search alpha, max atom move = 1 5.67601e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9277 | 0.9277 | 0.9277 | 0.0 | 86.70 Neigh | 0.018096 | 0.018096 | 0.018096 | 0.0 | 1.69 Comm | 0.029736 | 0.029736 | 0.029736 | 0.0 | 2.78 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00094461 | 0.00094461 | 0.00094461 | 0.0 | 0.09 Other | | 0.09341 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22820 ave 22820 max 22820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22820 Ave neighs/atom = 196.724 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681010 -410.11352 -410.11352 59.630423 -33.968892 50.399594 162.46057 -410.11352 0 681100 -410.11362 -410.11362 2.696806 7.5021188 -4.6249202 5.2132193 -410.11362 0 681200 -410.11362 -410.11362 -0.55966573 -1.2143 -0.20535334 -0.25934386 -410.11362 0 681300 -410.11362 -410.11362 -0.15996188 -0.13511687 -0.16048245 -0.18428632 -410.11362 0 681400 -410.11362 -410.11362 -0.013839946 -0.018115994 -0.022488932 -0.00091491213 -410.11362 0 681500 -410.11362 -410.11362 -9.2682212e-05 5.7465004e-05 -0.00022084444 -0.0001146672 -410.11362 0 681600 -410.11362 -410.11362 -2.9612883e-07 -2.3498605e-06 -1.6930436e-06 3.1545176e-06 -410.11362 0 681700 -410.11362 -410.11362 -8.1216404e-09 -7.6159995e-09 -2.0530694e-08 3.7817725e-09 -410.11362 0 681800 -410.11362 -410.11362 -2.5555228e-08 -3.2717373e-08 -3.6242747e-08 -7.7055644e-09 -410.11362 0 681899 -410.11362 -410.11362 -4.8438785e-09 -1.2268354e-08 5.3891684e-09 -7.6524494e-09 -410.11362 0 Loop time of 1.10302 on 1 procs for 889 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.113516771 -410.113619341 -410.113619341 Force two-norm initial, final = 0.152892 1.38146e-11 Force max component initial, final = 0.139178 1.0511e-11 Final line search alpha, max atom move = 1 1.0511e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95761 | 0.95761 | 0.95761 | 0.0 | 86.82 Neigh | 0.016551 | 0.016551 | 0.016551 | 0.0 | 1.50 Comm | 0.030781 | 0.030781 | 0.030781 | 0.0 | 2.79 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 0.09 Other | | 0.09696 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22820 ave 22820 max 22820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22820 Ave neighs/atom = 196.724 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 : 681899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681899 -410.11421 -410.11421 27.037978 52.588206 8.3623397 20.163388 -410.11421 0 681900 -410.11421 -410.11421 -9.4701834 5.9588736 -21.298218 -13.071206 -410.11421 0 682000 -410.11422 -410.11422 -0.035278294 -1.2233257 0.43696256 0.68052823 -410.11422 0 682100 -410.11422 -410.11422 -0.048573632 -0.069068362 -0.061276199 -0.015376335 -410.11422 0 682200 -410.11422 -410.11422 -0.00042064556 0.0088029652 -0.00029797182 -0.0097669301 -410.11422 0 682300 -410.11422 -410.11422 -0.0018394149 -0.0021370417 -0.0011135422 -0.0022676608 -410.11422 0 682400 -410.11422 -410.11422 -1.2847439e-07 -1.06471e-07 -1.4777394e-07 -1.3117822e-07 -410.11422 0 682454 -410.11422 -410.11422 8.2306549e-10 -5.2525996e-09 -1.2131768e-09 8.9349729e-09 -410.11422 0 Loop time of 0.657485 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 = -410.114211855 -410.114218174 -410.114218174 Force two-norm initial, final = 0.0498516 1.07104e-11 Force max component initial, final = 0.0450541 7.65503e-12 Final line search alpha, max atom move = 1 7.65503e-12 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57597 | 0.57597 | 0.57597 | 0.0 | 87.60 Neigh | 0.0061011 | 0.0061011 | 0.0061011 | 0.0 | 0.93 Comm | 0.017983 | 0.017983 | 0.017983 | 0.0 | 2.74 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.09 Other | | 0.05674 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 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 : 682454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682454 -410.1263 -410.1263 17.361782 156.13507 -20.015981 -84.033739 -410.1263 0 682500 -410.12639 -410.12639 -7.3923195 -9.1643941 -2.9338227 -10.078742 -410.12639 0 682600 -410.12639 -410.12639 -0.01013783 0.12356866 0.017031443 -0.1710136 -410.12639 0 682695 -410.12639 -410.12639 0.019758574 0.063171146 0.0010878793 -0.0049833042 -410.12639 0 Loop time of 0.298893 on 1 procs for 241 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 = -410.12630266 -410.126387447 -410.126387447 Force two-norm initial, final = 0.157726 5.70228e-05 Force max component initial, final = 0.133769 5.41171e-05 Final line search alpha, max atom move = 1 5.41171e-05 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25676 | 0.25676 | 0.25676 | 0.0 | 85.90 Neigh | 0.0077717 | 0.0077717 | 0.0077717 | 0.0 | 2.60 Comm | 0.0084302 | 0.0084302 | 0.0084302 | 0.0 | 2.82 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.09 Other | | 0.02564 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682695 -410.14943 -410.14943 6.8896797 258.81577 -62.196485 -175.95025 -410.14943 0 682700 -410.14965 -410.14965 64.922822 -25.667959 174.86533 45.571093 -410.14965 0 682800 -410.14972 -410.14972 -1.5293403 -3.0965404 -2.5012659 1.0097854 -410.14972 0 682900 -410.14972 -410.14972 -0.480173 -0.68828854 -0.61312046 -0.13910999 -410.14972 0 683000 -410.14972 -410.14972 -0.1350548 0.011252269 -0.33628419 -0.080132481 -410.14972 0 683100 -410.14972 -410.14972 -0.036066598 -0.0051257464 -0.070997575 -0.032076472 -410.14972 0 683200 -410.14972 -410.14972 -8.7296178e-06 6.0483517e-06 -3.6052662e-05 3.8154567e-06 -410.14972 0 683300 -410.14972 -410.14972 -1.3257137e-09 6.0234975e-09 4.1963065e-09 -1.4196945e-08 -410.14972 0 683400 -410.14972 -410.14972 4.7430103e-09 3.371799e-09 4.4043085e-10 1.0416801e-08 -410.14972 0 683446 -410.14972 -410.14972 -4.9235877e-10 -2.7429204e-09 4.641937e-10 8.016504e-10 -410.14972 0 Loop time of 0.919877 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 = -410.149430532 -410.149719176 -410.149719176 Force two-norm initial, final = 0.282162 4.0302e-12 Force max component initial, final = 0.221742 2.3496e-12 Final line search alpha, max atom move = 1 2.3496e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79964 | 0.79964 | 0.79964 | 0.0 | 86.93 Neigh | 0.013117 | 0.013117 | 0.013117 | 0.0 | 1.43 Comm | 0.025592 | 0.025592 | 0.025592 | 0.0 | 2.78 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.09 Other | | 0.08054 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683446 -410.18255 -410.18255 -18.662337 336.31957 -107.73838 -284.5682 -410.18255 0 683500 -410.18316 -410.18316 -0.13574158 -1.0892272 -1.2384157 1.9204182 -410.18316 0 683600 -410.18317 -410.18317 1.2071453 1.9279417 0.50804531 1.185449 -410.18317 0 683700 -410.18317 -410.18317 0.59754813 0.69109609 2.3982153 -1.296667 -410.18317 0 683800 -410.18317 -410.18317 -0.74171779 -0.76915881 -0.62649721 -0.82949734 -410.18317 0 683900 -410.18317 -410.18317 0.074496846 0.048136853 0.15932658 0.016027107 -410.18317 0 683998 -410.18317 -410.18317 0.0084780101 0.012420692 0.011632717 0.0013806212 -410.18317 0 Loop time of 0.6773 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 = -410.182551349 -410.183170437 -410.183170437 Force two-norm initial, final = 0.400968 2.09718e-05 Force max component initial, final = 0.28814 1.06386e-05 Final line search alpha, max atom move = 1 1.06386e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57464 | 0.57464 | 0.57464 | 0.0 | 84.84 Neigh | 0.024311 | 0.024311 | 0.024311 | 0.0 | 3.59 Comm | 0.019616 | 0.019616 | 0.019616 | 0.0 | 2.90 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.08 Other | | 0.05805 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22808 ave 22808 max 22808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22808 Ave neighs/atom = 196.621 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 : 683998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683998 -410.22344 -410.22344 -111.83279 295.70185 -211.35152 -419.84868 -410.22344 0 684000 -410.22355 -410.22355 -49.979955 -72.258851 -84.247567 6.5665534 -410.22355 0 684100 -410.22453 -410.22453 9.9209116 16.473066 2.281568 11.008101 -410.22453 0 684200 -410.22453 -410.22453 0.21744669 0.19038455 0.077587976 0.38436754 -410.22453 0 684300 -410.22453 -410.22453 0.98969081 1.781047 0.6784249 0.50960051 -410.22453 0 684400 -410.22453 -410.22453 -0.055429549 -0.075602842 -0.12004471 0.0293589 -410.22453 0 684500 -410.22453 -410.22453 -0.00096487048 -0.0018165924 0.00058249508 -0.0016605142 -410.22453 0 684600 -410.22453 -410.22453 -0.0025349437 -0.0040044086 -0.0018308511 -0.0017695714 -410.22453 0 684604 -410.22453 -410.22453 -0.00067206707 -0.0003447657 -0.0016537546 -1.768093e-05 -410.22453 0 Loop time of 0.751572 on 1 procs for 606 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.22343563 -410.224534926 -410.224534926 Force two-norm initial, final = 0.492899 1.49088e-06 Force max component initial, final = 0.359691 1.41687e-06 Final line search alpha, max atom move = 1 1.41687e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63226 | 0.63226 | 0.63226 | 0.0 | 84.12 Neigh | 0.033107 | 0.033107 | 0.033107 | 0.0 | 4.40 Comm | 0.021982 | 0.021982 | 0.021982 | 0.0 | 2.92 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.09 Other | | 0.06343 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22852 ave 22852 max 22852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22852 Ave neighs/atom = 197 Neighbor list builds = 61 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684604 -410.26837 -410.26837 -153.29981 301.9257 -255.0618 -506.76334 -410.26837 0 684700 -410.26983 -410.26983 1.0046666 -0.079237805 0.26008538 2.8331522 -410.26983 0 684800 -410.26983 -410.26983 -0.77838166 -0.48060249 -2.0853389 0.23079643 -410.26983 0 684900 -410.26983 -410.26983 -0.025589632 -0.046157119 0.26436164 -0.29497342 -410.26983 0 685000 -410.26983 -410.26983 -0.013286945 -0.045260254 0.010335338 -0.0049359207 -410.26983 0 685100 -410.26983 -410.26983 -0.0097869384 -0.019589326 -0.00662975 -0.0031417387 -410.26983 0 685200 -410.26983 -410.26983 -0.0091986588 -0.027324063 -0.013894679 0.013622766 -410.26983 0 685300 -410.26983 -410.26983 -0.00067090573 0.00018810723 -0.0010482928 -0.0011525316 -410.26983 0 685400 -410.26983 -410.26983 -0.00041659708 -0.00036635781 -0.00043445355 -0.00044897989 -410.26983 0 685500 -410.26983 -410.26983 -4.1763299e-07 -1.4874486e-06 -3.3791229e-07 5.7246188e-07 -410.26983 0 685520 -410.26983 -410.26983 -2.790917e-07 -1.6624965e-06 -2.0630096e-07 1.0315224e-06 -410.26983 0 Loop time of 1.13158 on 1 procs for 916 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.268369041 -410.269829195 -410.269829195 Force two-norm initial, final = 0.56944 1.85658e-09 Force max component initial, final = 0.434106 1.42356e-09 Final line search alpha, max atom move = 1 1.42356e-09 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96908 | 0.96908 | 0.96908 | 0.0 | 85.64 Neigh | 0.030339 | 0.030339 | 0.030339 | 0.0 | 2.68 Comm | 0.032293 | 0.032293 | 0.032293 | 0.0 | 2.85 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00098634 | 0.00098634 | 0.00098634 | 0.0 | 0.09 Other | | 0.09869 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22868 ave 22868 max 22868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22868 Ave neighs/atom = 197.138 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 : 685520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685520 -410.31361 -410.31361 -171.8001 294.17474 -260.46893 -549.10611 -410.31361 0 685600 -410.31521 -410.31521 -8.3939348 -33.805968 9.6548057 -1.0306423 -410.31521 0 685700 -410.31522 -410.31522 0.71079065 0.022058074 0.10611195 2.0042019 -410.31522 0 685800 -410.31522 -410.31522 -0.29486683 0.026332245 -0.53371039 -0.37722233 -410.31522 0 685900 -410.31522 -410.31522 -0.001696101 -0.0030630473 -0.0034264658 0.00140121 -410.31522 0 686000 -410.31522 -410.31522 0.0025375463 0.0021062747 0.0036549157 0.0018514484 -410.31522 0 686100 -410.31522 -410.31522 3.1940083e-05 0.00015962943 1.8060852e-05 -8.1870036e-05 -410.31522 0 686200 -410.31522 -410.31522 7.8005223e-05 7.5590679e-05 7.4677831e-05 8.3747157e-05 -410.31522 0 686300 -410.31522 -410.31522 -2.5978355e-08 -3.8418011e-08 -6.0346272e-08 2.0829218e-08 -410.31522 0 686326 -410.31522 -410.31522 2.1577511e-08 4.2227394e-08 -3.9687175e-08 6.2192313e-08 -410.31522 0 Loop time of 0.963603 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 = -410.313606363 -410.315220127 -410.315220127 Force two-norm initial, final = 0.597435 9.11621e-11 Force max component initial, final = 0.470312 5.32734e-11 Final line search alpha, max atom move = 1 5.32734e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82226 | 0.82226 | 0.82226 | 0.0 | 85.33 Neigh | 0.029929 | 0.029929 | 0.029929 | 0.0 | 3.11 Comm | 0.027585 | 0.027585 | 0.027585 | 0.0 | 2.86 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.09 Other | | 0.0828 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22852 ave 22852 max 22852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22852 Ave neighs/atom = 197 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 : 686326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686326 -410.35513 -410.35513 -164.58084 290.90097 -260.38909 -524.25438 -410.35513 0 686400 -410.35654 -410.35654 -21.98713 -13.034989 -50.646059 -2.280341 -410.35654 0 686500 -410.35655 -410.35655 0.41195927 1.1619136 -1.5808202 1.6547844 -410.35655 0 686600 -410.35656 -410.35656 -0.13600185 -0.34684864 -0.54875498 0.48759808 -410.35656 0 686700 -410.35656 -410.35656 -0.0051924581 -0.022614778 -0.034488954 0.041526358 -410.35656 0 686800 -410.35656 -410.35656 0.010725284 0.02702241 -0.015406658 0.020560099 -410.35656 0 686888 -410.35656 -410.35656 0.0017506373 0.00093005717 0.0034646554 0.00085719936 -410.35656 0 Loop time of 0.691127 on 1 procs for 562 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.355133998 -410.356555416 -410.356555416 Force two-norm initial, final = 0.576679 4.98319e-06 Force max component initial, final = 0.44896 2.96721e-06 Final line search alpha, max atom move = 1 2.96721e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5838 | 0.5838 | 0.5838 | 0.0 | 84.47 Neigh | 0.027292 | 0.027292 | 0.027292 | 0.0 | 3.95 Comm | 0.02035 | 0.02035 | 0.02035 | 0.0 | 2.94 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.09 Other | | 0.05899 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22661 ave 22661 max 22661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22661 Ave neighs/atom = 195.353 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 : 686888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686888 -410.38751 -410.38751 -119.18616 276.7836 -251.2241 -383.11798 -410.38751 0 686900 -410.38818 -410.38818 143.96299 -17.198066 210.43169 238.65536 -410.38818 0 687000 -410.38835 -410.38835 -0.1219837 -0.72912441 0.99311733 -0.62994401 -410.38835 0 687100 -410.38836 -410.38836 -0.028990065 -0.32262081 -0.30767691 0.54332753 -410.38836 0 687200 -410.38836 -410.38836 -0.080709217 -0.058577103 -0.11882554 -0.064725009 -410.38836 0 687300 -410.38836 -410.38836 -0.10348616 -0.058248194 -0.07730402 -0.17490627 -410.38836 0 687400 -410.38836 -410.38836 -0.057885563 -0.064344769 0.0012022471 -0.11051417 -410.38836 0 687500 -410.38836 -410.38836 -0.029404946 -0.053966927 0.0060349716 -0.040282882 -410.38836 0 687600 -410.38836 -410.38836 -0.00024007338 -0.0048249744 -0.0049840656 0.0090888199 -410.38836 0 687700 -410.38836 -410.38836 -3.4045278e-05 -3.0889538e-05 -3.9168802e-05 -3.2077494e-05 -410.38836 0 687765 -410.38836 -410.38836 -3.8876244e-06 6.7475662e-06 -1.8644042e-06 -1.6546035e-05 -410.38836 0 Loop time of 1.07308 on 1 procs for 877 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.387510451 -410.388355397 -410.388355397 Force two-norm initial, final = 0.470792 1.60115e-08 Force max component initial, final = 0.328051 1.4169e-08 Final line search alpha, max atom move = 1 1.4169e-08 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92177 | 0.92177 | 0.92177 | 0.0 | 85.90 Neigh | 0.024927 | 0.024927 | 0.024927 | 0.0 | 2.32 Comm | 0.03098 | 0.03098 | 0.03098 | 0.0 | 2.89 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.02 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.09 Other | | 0.09426 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22668 ave 22668 max 22668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22668 Ave neighs/atom = 195.414 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 : 687765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687765 -410.40514 -410.40514 -50.694599 252.67692 -229.88418 -174.87654 -410.40514 0 687800 -410.40539 -410.40539 9.1610715 0.72546479 -9.9204167 36.678166 -410.40539 0 687900 -410.40541 -410.40541 2.2313601 1.0351955 -0.40519723 6.0640821 -410.40541 0 688000 -410.40541 -410.40541 3.1320999 1.8155198 0.4977534 7.0830264 -410.40541 0 688100 -410.40541 -410.40541 1.3748601 0.86856863 0.42826525 2.8277464 -410.40541 0 688200 -410.40541 -410.40541 0.77834393 0.45105679 0.14570906 1.7382659 -410.40541 0 688300 -410.40541 -410.40541 0.25447997 0.12723365 -0.0051602965 0.64136654 -410.40541 0 688400 -410.40541 -410.40541 0.59432849 0.32393166 0.052160158 1.4068936 -410.40541 0 688500 -410.40541 -410.40541 -1.4744873 -1.8495118 -2.7509078 0.1769577 -410.40541 0 688600 -410.40541 -410.40541 0.048378072 -0.22584392 0.024676776 0.34630136 -410.40541 0 688630 -410.40541 -410.40541 0.001298058 0.0016992157 -0.014283402 0.01647836 -410.40541 0 Loop time of 1.14075 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 = -410.405144359 -410.405409855 -410.405409855 Force two-norm initial, final = 0.333848 1.88403e-05 Force max component initial, final = 0.216338 1.41093e-05 Final line search alpha, max atom move = 1 1.41093e-05 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91391 | 0.91391 | 0.91391 | 0.0 | 80.11 Neigh | 0.096444 | 0.096444 | 0.096444 | 0.0 | 8.45 Comm | 0.035693 | 0.035693 | 0.035693 | 0.0 | 3.13 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00093937 | 0.00093937 | 0.00093937 | 0.0 | 0.08 Other | | 0.09359 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22672 ave 22672 max 22672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22672 Ave neighs/atom = 195.448 Neighbor list builds = 178 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 : 688630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688630 -410.40253 -410.40253 23.927136 224.69652 -200.72582 47.810708 -410.40253 0 688700 -410.40258 -410.40258 3.7096765 2.1345618 1.0591632 7.9353043 -410.40258 0 688800 -410.40259 -410.40259 1.3580825 0.92614608 0.68195826 2.4661431 -410.40259 0 688900 -410.40259 -410.40259 1.2655958 0.76393339 0.431168 2.601686 -410.40259 0 689000 -410.40259 -410.40259 -0.18559648 -0.20568407 -0.25731465 -0.093790733 -410.40259 0 689100 -410.40259 -410.40259 -0.031623217 0.10281827 -0.21665588 0.018967958 -410.40259 0 689200 -410.40259 -410.40259 7.8781824e-05 -0.0032935794 0.0040598387 -0.00052991385 -410.40259 0 689278 -410.40259 -410.40259 -8.5947653e-05 -0.00039266542 -0.00034842011 0.00048324257 -410.40259 0 Loop time of 0.738772 on 1 procs for 648 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.402532401 -410.402585607 -410.402585607 Force two-norm initial, final = 0.262041 7.74738e-07 Force max component initial, final = 0.192377 4.13744e-07 Final line search alpha, max atom move = 1 4.13744e-07 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64105 | 0.64105 | 0.64105 | 0.0 | 86.77 Neigh | 0.012362 | 0.012362 | 0.012362 | 0.0 | 1.67 Comm | 0.02076 | 0.02076 | 0.02076 | 0.0 | 2.81 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.09 Other | | 0.06381 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22704 ave 22704 max 22704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22704 Ave neighs/atom = 195.724 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689278 -410.37637 -410.37637 58.038715 122.97579 -186.324 237.46435 -410.37637 0 689300 -410.37676 -410.37676 52.187103 91.901677 -22.265736 86.925368 -410.37676 0 689400 -410.37678 -410.37678 0.55007925 0.046324279 0.5251131 1.0788004 -410.37678 0 689500 -410.37678 -410.37678 -0.40615813 -0.42656231 -0.4272052 -0.36470686 -410.37678 0 689600 -410.37678 -410.37678 -0.03254879 -0.10638691 -0.096325941 0.10506648 -410.37678 0 689683 -410.37678 -410.37678 0.075692354 0.084496876 0.037497666 0.10508252 -410.37678 0 Loop time of 0.498799 on 1 procs for 405 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 = -410.376365516 -410.376779469 -410.376779469 Force two-norm initial, final = 0.291295 0.000121079 Force max component initial, final = 0.203315 8.99656e-05 Final line search alpha, max atom move = 1 8.99656e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42294 | 0.42294 | 0.42294 | 0.0 | 84.79 Neigh | 0.0175 | 0.0175 | 0.0175 | 0.0 | 3.51 Comm | 0.01447 | 0.01447 | 0.01447 | 0.0 | 2.90 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.09 Other | | 0.04337 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22836 ave 22836 max 22836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22836 Ave neighs/atom = 196.862 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 : 689683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689683 -410.32758 -410.32758 102.75694 25.115749 -167.02336 450.17843 -410.32758 0 689700 -410.32884 -410.32884 -20.967734 -17.391317 -6.430839 -39.081046 -410.32884 0 689800 -410.32896 -410.32896 0.31337188 -0.96545531 3.7005954 -1.7950245 -410.32896 0 689900 -410.32896 -410.32896 0.88671353 0.9111501 1.0613072 0.68768327 -410.32896 0 690000 -410.32896 -410.32896 0.017364514 0.020272676 0.044255533 -0.012434667 -410.32896 0 690100 -410.32896 -410.32896 0.0028081369 -0.084031776 0.03512894 0.057327246 -410.32896 0 690200 -410.32896 -410.32896 -0.022264507 -0.031925647 -0.018888652 -0.015979221 -410.32896 0 690265 -410.32896 -410.32896 0.0016850576 0.0012610946 0.0021167453 0.0016773328 -410.32896 0 Loop time of 0.715554 on 1 procs for 582 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.327577663 -410.328963636 -410.328963636 Force two-norm initial, final = 0.439819 2.77743e-06 Force max component initial, final = 0.385458 1.81278e-06 Final line search alpha, max atom move = 1 1.81278e-06 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61029 | 0.61029 | 0.61029 | 0.0 | 85.29 Neigh | 0.021601 | 0.021601 | 0.021601 | 0.0 | 3.02 Comm | 0.02089 | 0.02089 | 0.02089 | 0.0 | 2.92 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.09 Other | | 0.06203 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22824 ave 22824 max 22824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22824 Ave neighs/atom = 196.759 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 : 690265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690265 -410.26196 -410.26196 155.09447 -89.846265 -126.09679 681.22647 -410.26196 0 690300 -410.26465 -410.26465 -6.1766213 14.513191 -12.581759 -20.461297 -410.26465 0 690400 -410.26472 -410.26472 -1.9503115 -3.1877672 -1.5123876 -1.1507798 -410.26472 0 690500 -410.26472 -410.26472 1.178765 1.7205549 2.636598 -0.82085797 -410.26472 0 690600 -410.26472 -410.26472 -0.29318089 -0.40731532 -0.38636115 -0.0858662 -410.26472 0 690638 -410.26472 -410.26472 -0.047398951 -0.076462148 -0.0033399452 -0.06239476 -410.26472 0 Loop time of 0.471423 on 1 procs for 373 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.261964558 -410.264720917 -410.264720917 Force two-norm initial, final = 0.636254 8.46847e-05 Force max component initial, final = 0.58334 6.54927e-05 Final line search alpha, max atom move = 1 6.54927e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37718 | 0.37718 | 0.37718 | 0.0 | 80.01 Neigh | 0.041546 | 0.041546 | 0.041546 | 0.0 | 8.81 Comm | 0.014623 | 0.014623 | 0.014623 | 0.0 | 3.10 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.08 Other | | 0.03761 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22808 ave 22808 max 22808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22808 Ave neighs/atom = 196.621 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 : 690638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690638 -410.18606 -410.18606 200.41364 -183.66848 -87.50274 872.41212 -410.18606 0 690700 -410.19006 -410.19006 16.533307 -3.6076733 15.775189 37.432407 -410.19006 0 690800 -410.19013 -410.19013 2.2475377 4.1726926 4.5706649 -2.0007444 -410.19013 0 690900 -410.19014 -410.19014 0.11981699 0.0065888176 -0.1634911 0.51635324 -410.19014 0 691000 -410.19014 -410.19014 -0.034481154 -0.15996068 0.010748594 0.045768622 -410.19014 0 691100 -410.19014 -410.19014 -0.0029931641 0.1083239 0.039313859 -0.15661725 -410.19014 0 691130 -410.19014 -410.19014 -0.014297364 0.0013029156 0.080862551 -0.12505756 -410.19014 0 Loop time of 0.62996 on 1 procs for 492 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.186063891 -410.19013637 -410.19013637 Force two-norm initial, final = 0.810495 0.000128487 Force max component initial, final = 0.747165 0.000107084 Final line search alpha, max atom move = 1 0.000107084 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5307 | 0.5307 | 0.5307 | 0.0 | 84.24 Neigh | 0.025448 | 0.025448 | 0.025448 | 0.0 | 4.04 Comm | 0.018427 | 0.018427 | 0.018427 | 0.0 | 2.93 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.08 Other | | 0.05474 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22752 ave 22752 max 22752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22752 Ave neighs/atom = 196.138 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 : 691130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691130 -410.10565 -410.10565 222.57081 -237.11382 -83.167644 987.99389 -410.10565 0 691200 -410.11045 -410.11045 -8.9454881 -11.599781 -7.7053377 -7.5313458 -410.11045 0 691300 -410.1105 -410.1105 -0.56597721 -2.5980687 -0.30620935 1.2063464 -410.1105 0 691400 -410.1105 -410.1105 -0.28770415 0.86298495 -0.3761723 -1.3499251 -410.1105 0 691500 -410.1105 -410.1105 0.049942317 0.046988575 0.055099393 0.047738984 -410.1105 0 691600 -410.1105 -410.1105 0.0014936312 1.1992575e-05 0.00012868314 0.0043402179 -410.1105 0 691700 -410.1105 -410.1105 0.0056463603 0.00076681781 0.013735171 0.0024370926 -410.1105 0 691800 -410.1105 -410.1105 0.001707756 0.0020744114 -0.0003317095 0.003380566 -410.1105 0 691900 -410.1105 -410.1105 -1.0617409e-06 -1.6785328e-05 2.68647e-06 1.0913636e-05 -410.1105 0 692000 -410.1105 -410.1105 -3.3494542e-08 -3.4549017e-08 -2.3190205e-08 -4.2744402e-08 -410.1105 0 692075 -410.1105 -410.1105 4.4387352e-09 3.7073254e-09 3.743871e-09 5.8650094e-09 -410.1105 0 Loop time of 1.15445 on 1 procs for 945 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.105654158 -410.110496556 -410.110496556 Force two-norm initial, final = 0.918416 6.90262e-12 Force max component initial, final = 0.846327 5.02297e-12 Final line search alpha, max atom move = 1 5.02297e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98358 | 0.98358 | 0.98358 | 0.0 | 85.20 Neigh | 0.036284 | 0.036284 | 0.036284 | 0.0 | 3.14 Comm | 0.033251 | 0.033251 | 0.033251 | 0.0 | 2.88 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00099897 | 0.00099897 | 0.00099897 | 0.0 | 0.09 Other | | 0.1001 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22752 ave 22752 max 22752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22752 Ave neighs/atom = 196.138 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 : 692075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692075 -410.02507 -410.02507 210.44762 -330.3336 -59.305957 1020.9824 -410.02507 0 692100 -410.02957 -410.02957 96.293522 109.6757 18.455463 160.7494 -410.02957 0 692200 -410.02994 -410.02994 3.9031347 -3.9400154 22.607187 -6.9577677 -410.02994 0 692300 -410.02994 -410.02994 -0.0057898357 0.17128121 0.098472272 -0.28712299 -410.02994 0 692400 -410.02994 -410.02994 0.34320249 1.3010145 -0.39837489 0.12696791 -410.02994 0 692500 -410.02994 -410.02994 -0.057611979 -0.11309502 -0.040372379 -0.01936854 -410.02994 0 692600 -410.02994 -410.02994 -0.00055939008 -0.0010493651 -0.0020879551 0.00145915 -410.02994 0 692700 -410.02994 -410.02994 -0.00031485283 0.00024496504 -0.0029078252 0.0017183017 -410.02994 0 692742 -410.02994 -410.02994 -0.00033824372 -0.002355742 0.00012657119 0.0012144397 -410.02994 0 Loop time of 0.814242 on 1 procs for 667 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.025066106 -410.02994288 -410.02994288 Force two-norm initial, final = 0.964278 2.34392e-06 Force max component initial, final = 0.874779 2.01939e-06 Final line search alpha, max atom move = 1 2.01939e-06 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69114 | 0.69114 | 0.69114 | 0.0 | 84.88 Neigh | 0.0286 | 0.0286 | 0.0286 | 0.0 | 3.51 Comm | 0.023701 | 0.023701 | 0.023701 | 0.0 | 2.91 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.08 Other | | 0.06995 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22752 ave 22752 max 22752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22752 Ave neighs/atom = 196.138 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 : 692742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692742 -410.00523 -410.00523 74.634651 42.054976 -129.00328 310.85225 -410.00523 0 692800 -410.00566 -410.00566 14.986537 16.743033 11.225921 16.990657 -410.00566 0 692900 -410.00566 -410.00566 0.64091222 -0.14996358 0.055431031 2.0172692 -410.00566 0 693000 -410.00566 -410.00566 -0.21029517 -0.6896366 -0.49023676 0.54898784 -410.00566 0 693100 -410.00566 -410.00566 1.0158506 1.2297243 1.1399032 0.67792433 -410.00566 0 693200 -410.00566 -410.00566 -0.050407557 -0.081663457 -0.02179088 -0.047768333 -410.00566 0 693300 -410.00566 -410.00566 -0.0086526095 -0.013850649 -0.0010631714 -0.011044008 -410.00566 0 693400 -410.00566 -410.00566 -0.00025187066 -0.00032605146 6.7636926e-06 -0.00043632421 -410.00566 0 693500 -410.00566 -410.00566 7.835258e-06 7.1301321e-06 7.5019152e-06 8.8737267e-06 -410.00566 0 693570 -410.00566 -410.00566 1.725667e-09 -1.0421766e-08 -7.7719653e-09 2.3370732e-08 -410.00566 0 Loop time of 0.982693 on 1 procs for 828 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.005225607 -410.005662276 -410.005662276 Force two-norm initial, final = 0.302238 2.50101e-11 Force max component initial, final = 0.266393 2.0027e-11 Final line search alpha, max atom move = 1 2.0027e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8333 | 0.8333 | 0.8333 | 0.0 | 84.80 Neigh | 0.036718 | 0.036718 | 0.036718 | 0.0 | 3.74 Comm | 0.028878 | 0.028878 | 0.028878 | 0.0 | 2.94 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.09 Other | | 0.08271 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22772 ave 22772 max 22772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22772 Ave neighs/atom = 196.31 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 : 693570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693570 -409.92081 -409.92081 148.26065 -405.18504 -111.07722 961.04422 -409.92081 0 693600 -409.92493 -409.92493 137.60436 101.025 204.15006 107.63802 -409.92493 0 693700 -409.92518 -409.92518 7.0434508 7.9755301 8.7652599 4.3895626 -409.92518 0 693800 -409.92518 -409.92518 0.33517213 0.52183226 0.60221188 -0.11852773 -409.92518 0 693900 -409.92518 -409.92518 0.64405086 0.5530118 0.40426022 0.97488055 -409.92518 0 694000 -409.92518 -409.92518 0.091942683 0.17443843 0.018741505 0.08264812 -409.92518 0 694100 -409.92518 -409.92518 0.0020009758 0.0071609564 -0.0033085119 0.0021504828 -409.92518 0 694200 -409.92518 -409.92518 1.7567043e-05 2.7464883e-05 2.6688955e-06 2.2567352e-05 -409.92518 0 694300 -409.92518 -409.92518 3.5051743e-07 -1.9207633e-06 6.18416e-06 -3.2118444e-06 -409.92518 0 694400 -409.92518 -409.92518 -7.9088078e-08 -9.7701056e-08 -7.9363718e-08 -6.0199461e-08 -409.92518 0 694493 -409.92518 -409.92518 8.6858636e-09 1.6880371e-09 1.3646291e-08 1.0723263e-08 -409.92518 0 Loop time of 1.14174 on 1 procs for 923 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.920810362 -409.925180953 -409.925180953 Force two-norm initial, final = 0.940226 1.54271e-11 Force max component initial, final = 0.823651 1.16968e-11 Final line search alpha, max atom move = 1 1.16968e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98013 | 0.98013 | 0.98013 | 0.0 | 85.85 Neigh | 0.028664 | 0.028664 | 0.028664 | 0.0 | 2.51 Comm | 0.03243 | 0.03243 | 0.03243 | 0.0 | 2.84 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.09 Other | | 0.09933 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22988 ave 22988 max 22988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22988 Ave neighs/atom = 198.172 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 : 694493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694493 -409.84779 -409.84779 119.45095 -399.55855 -106.94705 864.85843 -409.84779 0 694500 -409.85054 -409.85054 -70.217864 -53.408496 -102.29148 -54.953618 -409.85054 0 694600 -409.85134 -409.85134 6.0073062 10.239701 7.2416104 0.5406074 -409.85134 0 694700 -409.85134 -409.85134 -0.94622995 -1.6766192 -1.6104777 0.44840707 -409.85134 0 694800 -409.85134 -409.85134 -0.14304199 -0.49185181 0.37454812 -0.31182227 -409.85134 0 694900 -409.85134 -409.85134 -0.23134705 -0.031648465 -0.27977108 -0.38262161 -409.85134 0 694977 -409.85134 -409.85134 0.083862819 0.10041279 0.10694824 0.044227429 -409.85134 0 Loop time of 0.63304 on 1 procs for 484 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.847787757 -409.851342458 -409.851342458 Force two-norm initial, final = 0.858775 0.000131803 Force max component initial, final = 0.741334 9.16832e-05 Final line search alpha, max atom move = 1 9.16832e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50468 | 0.50468 | 0.50468 | 0.0 | 79.72 Neigh | 0.057606 | 0.057606 | 0.057606 | 0.0 | 9.10 Comm | 0.019722 | 0.019722 | 0.019722 | 0.0 | 3.12 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.08 Other | | 0.05046 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23000 ave 23000 max 23000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23000 Ave neighs/atom = 198.276 Neighbor list builds = 106 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694977 -409.78394 -409.78394 90.890881 -361.19914 -101.71971 735.59149 -409.78394 0 695000 -409.78639 -409.78639 -34.262318 -71.432061 17.672822 -49.027714 -409.78639 0 695100 -409.78659 -409.78659 0.2648089 1.5996928 -1.0674386 0.26217256 -409.78659 0 695200 -409.78659 -409.78659 1.2574106 1.4588712 1.8149505 0.49841006 -409.78659 0 695300 -409.78659 -409.78659 1.1171129 0.74723256 1.3034374 1.3006687 -409.78659 0 695400 -409.78659 -409.78659 0.39630735 -0.036741614 0.33702964 0.88863403 -409.78659 0 695500 -409.78659 -409.78659 0.00082795933 -0.011348127 0.011844301 0.0019877036 -409.78659 0 695600 -409.78659 -409.78659 0.00030033057 0.00072632515 0.00044391451 -0.00026924794 -409.78659 0 695700 -409.78659 -409.78659 0.00028249702 9.5036706e-05 0.00045981993 0.00029263444 -409.78659 0 695800 -409.78659 -409.78659 -1.9747803e-09 4.8615407e-08 -3.7279866e-08 -1.7259882e-08 -409.78659 0 695861 -409.78659 -409.78659 -1.0019613e-09 -1.6505144e-09 -1.5166284e-09 1.6125891e-10 -409.78659 0 Loop time of 1.14233 on 1 procs for 884 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.783943037 -409.786593528 -409.786593528 Force two-norm initial, final = 0.740205 2.66207e-12 Force max component initial, final = 0.630619 1.41546e-12 Final line search alpha, max atom move = 1 1.41546e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97148 | 0.97148 | 0.97148 | 0.0 | 85.04 Neigh | 0.037211 | 0.037211 | 0.037211 | 0.0 | 3.26 Comm | 0.03281 | 0.03281 | 0.03281 | 0.0 | 2.87 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.02 Modify | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.09 Other | | 0.0996 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22988 ave 22988 max 22988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22988 Ave neighs/atom = 198.172 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 : 695861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695861 -409.73087 -409.73087 60.857198 -310.17962 -97.203742 589.95495 -409.73087 0 695900 -409.73254 -409.73254 5.4706188 -38.479003 -9.7450241 64.635883 -409.73254 0 696000 -409.73261 -409.73261 4.4359656 -4.4326657 -3.3471031 21.087666 -409.73261 0 696100 -409.73262 -409.73262 2.6463419 1.2590177 0.56573792 6.1142701 -409.73262 0 696200 -409.73262 -409.73262 -1.5147186 -1.0768816 -0.84971056 -2.6175635 -409.73262 0 696300 -409.73262 -409.73262 -0.03812912 -0.054765501 -0.024132675 -0.035489184 -409.73262 0 696400 -409.73262 -409.73262 -0.0022927338 -0.0048950827 -0.00074147954 -0.0012416394 -409.73262 0 696500 -409.73262 -409.73262 -0.00012702789 -0.00032390416 0.00017755218 -0.00023473171 -409.73262 0 696515 -409.73262 -409.73262 5.4467918e-05 0.00017950829 -0.0001464428 0.00013033826 -409.73262 0 Loop time of 0.913663 on 1 procs for 654 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.730865067 -409.732621099 -409.732621099 Force two-norm initial, final = 0.604327 2.52677e-07 Force max component initial, final = 0.505829 1.53952e-07 Final line search alpha, max atom move = 1 1.53952e-07 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69081 | 0.69081 | 0.69081 | 0.0 | 75.61 Neigh | 0.12243 | 0.12243 | 0.12243 | 0.0 | 13.40 Comm | 0.029995 | 0.029995 | 0.029995 | 0.0 | 3.28 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.09 Other | | 0.06949 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23012 ave 23012 max 23012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23012 Ave neighs/atom = 198.379 Neighbor list builds = 224 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696515 -409.68938 -409.68938 50.959806 -232.40389 -79.887429 465.17074 -409.68938 0 696600 -409.69045 -409.69045 -0.55764797 -0.43958946 -0.28567995 -0.9476745 -409.69045 0 696700 -409.69045 -409.69045 -0.22918851 -0.16154729 -0.12246927 -0.40354897 -409.69045 0 696800 -409.69045 -409.69045 0.017866845 -0.052694595 0.054435112 0.051860019 -409.69045 0 696900 -409.69045 -409.69045 -0.00058296838 -0.0019371464 0.00049247553 -0.0003042343 -409.69045 0 696984 -409.69045 -409.69045 -6.7045449e-06 -2.6209743e-05 8.0531511e-06 -1.9570428e-06 -409.69045 0 Loop time of 0.60877 on 1 procs for 469 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.689377061 -409.69045239 -409.69045239 Force two-norm initial, final = 0.472074 2.9239e-08 Force max component initial, final = 0.398876 2.24789e-08 Final line search alpha, max atom move = 1 2.24789e-08 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51348 | 0.51348 | 0.51348 | 0.0 | 84.35 Neigh | 0.025083 | 0.025083 | 0.025083 | 0.0 | 4.12 Comm | 0.017506 | 0.017506 | 0.017506 | 0.0 | 2.88 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.09 Other | | 0.0521 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 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 : 696984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696984 -409.66012 -409.66012 36.104582 -153.43048 -65.724837 327.46906 -409.66012 0 697000 -409.6606 -409.6606 -17.68165 -43.887238 -7.4397461 -1.7179646 -409.6606 0 697100 -409.66066 -409.66066 0.89430371 0.561318 1.3043225 0.81727061 -409.66066 0 697200 -409.66066 -409.66066 0.04218804 -0.10721723 0.13727374 0.096507615 -409.66066 0 697300 -409.66066 -409.66066 0.00029999974 0.0021114038 -0.0039673775 0.0027559729 -409.66066 0 697400 -409.66066 -409.66066 -1.2627349e-09 -1.6878789e-08 1.6787455e-09 1.1411839e-08 -409.66066 0 697500 -409.66066 -409.66066 2.3806921e-08 3.9967764e-08 4.1864198e-08 -1.04112e-08 -409.66066 0 697600 -409.66066 -409.66066 -3.1354892e-10 1.2602905e-09 -1.590973e-09 -6.0996423e-10 -409.66066 0 697700 -409.66066 -409.66066 1.1546195e-09 -9.8638524e-10 9.8443035e-10 3.4658134e-09 -409.66066 0 697712 -409.66066 -409.66066 -1.775177e-09 -4.1348195e-09 3.467061e-09 -4.6577724e-09 -409.66066 0 Loop time of 0.865092 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 = -409.66012103 -409.660655576 -409.660655576 Force two-norm initial, final = 0.330079 6.20979e-12 Force max component initial, final = 0.28082 3.99393e-12 Final line search alpha, max atom move = 1 3.99393e-12 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75072 | 0.75072 | 0.75072 | 0.0 | 86.78 Neigh | 0.015089 | 0.015089 | 0.015089 | 0.0 | 1.74 Comm | 0.024028 | 0.024028 | 0.024028 | 0.0 | 2.78 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.09 Other | | 0.07434 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 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 : 697712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697712 -409.6434 -409.6434 19.519844 -72.826162 -52.973491 184.35919 -409.6434 0 697800 -409.64357 -409.64357 6.1263547 11.175384 -2.9552936 10.158974 -409.64357 0 697900 -409.64357 -409.64357 0.025391022 -0.034833463 0.080287642 0.030718887 -409.64357 0 698000 -409.64357 -409.64357 0.027255708 0.022944703 -0.001548441 0.060370863 -409.64357 0 698100 -409.64357 -409.64357 0.0002277011 0.0009296862 -0.00039348003 0.00014689714 -409.64357 0 698200 -409.64357 -409.64357 1.69513e-06 8.8358561e-07 5.0354225e-07 3.6982622e-06 -409.64357 0 698300 -409.64357 -409.64357 -2.1667585e-08 -3.3178498e-08 -1.8424452e-08 -1.3399805e-08 -409.64357 0 698353 -409.64357 -409.64357 -5.7111787e-09 -8.3391405e-09 -2.4872472e-09 -6.3071485e-09 -409.64357 0 Loop time of 0.798486 on 1 procs for 641 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.643398895 -409.643574488 -409.643574488 Force two-norm initial, final = 0.184721 1.07079e-11 Force max component initial, final = 0.158105 7.15203e-12 Final line search alpha, max atom move = 1 7.15203e-12 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69237 | 0.69237 | 0.69237 | 0.0 | 86.71 Neigh | 0.013446 | 0.013446 | 0.013446 | 0.0 | 1.68 Comm | 0.022213 | 0.022213 | 0.022213 | 0.0 | 2.78 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.09 Other | | 0.06963 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23008 ave 23008 max 23008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23008 Ave neighs/atom = 198.345 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698353 -409.63938 -409.63938 2.5427164 8.6727962 -41.005775 39.961128 -409.63938 0 698400 -409.6394 -409.6394 -0.22913123 -0.10392378 -0.19582994 -0.38763996 -409.6394 0 698500 -409.6394 -409.6394 0.011512097 -0.12936033 -0.41560363 0.57950025 -409.6394 0 698600 -409.6394 -409.6394 0.33575359 0.59762573 0.5270003 -0.11736528 -409.6394 0 698700 -409.6394 -409.6394 0.39409034 0.41059097 0.43748129 0.33419877 -409.6394 0 698800 -409.6394 -409.6394 0.04169607 -0.035176787 0.039645679 0.12061932 -409.6394 0 698836 -409.6394 -409.6394 0.0033181472 0.012474359 -0.001082033 -0.0014378848 -409.6394 0 Loop time of 0.591978 on 1 procs for 483 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.639382204 -409.639397888 -409.639397888 Force two-norm initial, final = 0.0524707 2.62603e-05 Force max component initial, final = 0.0351674 1.06981e-05 Final line search alpha, max atom move = 1 1.06981e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51915 | 0.51915 | 0.51915 | 0.0 | 87.70 Neigh | 0.0037279 | 0.0037279 | 0.0037279 | 0.0 | 0.63 Comm | 0.016362 | 0.016362 | 0.016362 | 0.0 | 2.76 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.09 Other | | 0.05209 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23008 ave 23008 max 23008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23008 Ave neighs/atom = 198.345 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698836 -409.64814 -409.64814 -13.659604 90.505563 -29.272475 -102.2119 -409.64814 0 698900 -409.64819 -409.64819 -1.0176399 0.51995712 -4.3243691 0.75149218 -409.64819 0 699000 -409.6482 -409.6482 -0.39075877 -0.21160671 -0.53460513 -0.42606447 -409.6482 0 699100 -409.6482 -409.6482 -0.15335653 0.035474495 -0.54692943 0.051385338 -409.6482 0 699200 -409.6482 -409.6482 0.011285544 0.010984908 0.044520797 -0.021649072 -409.6482 0 699300 -409.6482 -409.6482 0.001391849 0.025426949 -0.014507197 -0.0067442049 -409.6482 0 699400 -409.6482 -409.6482 0.00064544599 8.3976214e-05 0.0010139929 0.00083836886 -409.6482 0 699500 -409.6482 -409.6482 0.00033117213 0.00051491054 0.00010787185 0.00037073398 -409.6482 0 699600 -409.6482 -409.6482 -4.4113727e-08 -4.1734103e-06 4.0551055e-06 -1.4036311e-08 -409.6482 0 699650 -409.6482 -409.6482 1.5213827e-07 -2.2058311e-07 2.5156612e-07 4.2543181e-07 -409.6482 0 Loop time of 0.970602 on 1 procs for 814 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.648136629 -409.648195508 -409.648195508 Force two-norm initial, final = 0.123756 4.65951e-10 Force max component initial, final = 0.0876595 3.6487e-10 Final line search alpha, max atom move = 1 3.6487e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84904 | 0.84904 | 0.84904 | 0.0 | 87.48 Neigh | 0.0098617 | 0.0098617 | 0.0098617 | 0.0 | 1.02 Comm | 0.026775 | 0.026775 | 0.026775 | 0.0 | 2.76 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.08 Other | | 0.08391 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22984 ave 22984 max 22984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22984 Ave neighs/atom = 198.138 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 : 699650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699650 -409.66963 -409.66963 -27.985697 172.17927 -17.243785 -238.89258 -409.66963 0 699700 -409.66992 -409.66992 -0.86221206 -1.8912231 -4.1768633 3.4814503 -409.66992 0 699800 -409.66993 -409.66993 -0.68541951 -0.42686242 -1.209876 -0.41952007 -409.66993 0 699900 -409.66993 -409.66993 -0.044488322 -0.024922259 -0.057258499 -0.051284209 -409.66993 0 700000 -409.66993 -409.66993 -0.002837975 0.0036359063 -0.0098972793 -0.0022525519 -409.66993 0 700100 -409.66993 -409.66993 4.3907864e-07 1.2479516e-05 3.3527483e-06 -1.4515029e-05 -409.66993 0 700200 -409.66993 -409.66993 2.2175339e-07 3.8016479e-07 -2.1959606e-07 5.0469145e-07 -409.66993 0 700296 -409.66993 -409.66993 -1.9848651e-08 7.6024176e-09 -4.5784814e-08 -2.1363555e-08 -409.66993 0 Loop time of 0.798562 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 = -409.669628223 -409.669926532 -409.669926532 Force two-norm initial, final = 0.262682 4.40039e-11 Force max component initial, final = 0.204876 3.92658e-11 Final line search alpha, max atom move = 1 3.92658e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68586 | 0.68586 | 0.68586 | 0.0 | 85.89 Neigh | 0.021163 | 0.021163 | 0.021163 | 0.0 | 2.65 Comm | 0.022461 | 0.022461 | 0.022461 | 0.0 | 2.81 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.08 Other | | 0.06829 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22988 ave 22988 max 22988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22988 Ave neighs/atom = 198.172 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 : 700296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700296 -409.70371 -409.70371 -39.261177 253.34354 -4.378627 -366.74845 -409.70371 0 700300 -409.70414 -409.70414 359.5757 501.8812 305.97472 270.87119 -409.70414 0 700400 -409.70441 -409.70441 15.478398 19.195397 17.364734 9.8750618 -409.70441 0 700500 -409.70442 -409.70442 2.3078522 5.651722 5.3162211 -4.0443863 -409.70442 0 700600 -409.70442 -409.70442 0.25569759 -0.31251096 -0.27009281 1.3496965 -409.70442 0 700700 -409.70442 -409.70442 -0.23265096 -0.45212977 -0.12372898 -0.12209414 -409.70442 0 700800 -409.70442 -409.70442 0.020068942 -0.044824277 0.14094216 -0.035911058 -409.70442 0 700900 -409.70442 -409.70442 0.0015857765 0.0021698296 0.00059660239 0.0019908974 -409.70442 0 700922 -409.70442 -409.70442 0.00073808885 0.00014671097 0.0018165433 0.00025101229 -409.70442 0 Loop time of 0.869386 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 = -409.70370503 -409.704421572 -409.704421572 Force two-norm initial, final = 0.39759 1.58092e-06 Force max component initial, final = 0.314514 1.55782e-06 Final line search alpha, max atom move = 1 1.55782e-06 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68751 | 0.68751 | 0.68751 | 0.0 | 79.08 Neigh | 0.083615 | 0.083615 | 0.083615 | 0.0 | 9.62 Comm | 0.027217 | 0.027217 | 0.027217 | 0.0 | 3.13 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.08 Other | | 0.07019 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22968 ave 22968 max 22968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22968 Ave neighs/atom = 198 Neighbor list builds = 150 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700922 -409.75005 -409.75005 -46.171238 333.62539 9.9273639 -482.06647 -409.75005 0 701000 -409.75132 -409.75132 -5.4850267 14.437063 -15.160284 -15.73186 -409.75132 0 701100 -409.75134 -409.75134 -0.27005363 -0.093058578 -0.40371705 -0.31338525 -409.75134 0 701200 -409.75134 -409.75134 0.011570195 0.098255886 -0.018992774 -0.044552528 -409.75134 0 701300 -409.75134 -409.75134 -0.0098520264 0.013225275 -0.0446528 0.0018714455 -409.75134 0 701400 -409.75134 -409.75134 -0.006343638 -0.019206207 -0.0051528213 0.0053281147 -409.75134 0 701500 -409.75134 -409.75134 -0.0017821064 -0.0049642844 0.00043114524 -0.00081317991 -409.75134 0 701600 -409.75134 -409.75134 -3.0999946e-05 -3.7097342e-05 -1.838722e-05 -3.7515275e-05 -409.75134 0 701700 -409.75134 -409.75134 2.9632052e-08 2.1935394e-08 5.7262969e-08 9.697792e-09 -409.75134 0 701800 -409.75134 -409.75134 -2.9121448e-08 -6.070935e-09 -3.8816659e-08 -4.247675e-08 -409.75134 0 701900 -409.75134 -409.75134 -5.4417129e-08 -9.3640314e-08 -1.1069903e-08 -5.854117e-08 -409.75134 0 701909 -409.75134 -409.75134 2.1229294e-08 -3.8192701e-08 1.8892093e-08 8.2988489e-08 -409.75134 0 Loop time of 1.26163 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 = -409.750053619 -409.751336324 -409.751336324 Force two-norm initial, final = 0.523399 8.2079e-11 Force max component initial, final = 0.413381 7.11738e-11 Final line search alpha, max atom move = 1 7.11738e-11 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0834 | 1.0834 | 1.0834 | 0.0 | 85.87 Neigh | 0.031245 | 0.031245 | 0.031245 | 0.0 | 2.48 Comm | 0.035878 | 0.035878 | 0.035878 | 0.0 | 2.84 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.02 Modify | 0.0010533 | 0.0010533 | 0.0010533 | 0.0 | 0.08 Other | | 0.1098 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22972 ave 22972 max 22972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22972 Ave neighs/atom = 198.034 Neighbor list builds = 57 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701909 -409.8081 -409.8081 -55.763924 401.13517 24.676622 -593.10356 -409.8081 0 702000 -409.81005 -409.81005 -17.642254 -18.475528 -28.138191 -6.3130415 -409.81005 0 702100 -409.81007 -409.81007 -2.1272664 -4.3980045 -4.4173849 2.4335902 -409.81007 0 702200 -409.81007 -409.81007 -0.0054821519 -0.20097727 -0.25138199 0.4359128 -409.81007 0 702300 -409.81007 -409.81007 0.062039108 -0.037325424 0.088211451 0.1352313 -409.81007 0 702400 -409.81007 -409.81007 0.033078009 0.010361274 0.046228221 0.042644531 -409.81007 0 702500 -409.81007 -409.81007 0.0019228887 0.0032105499 0.0029877229 -0.00042960668 -409.81007 0 702600 -409.81007 -409.81007 0.00022462178 0.00028270976 0.00033174523 5.941037e-05 -409.81007 0 702700 -409.81007 -409.81007 7.1464196e-08 1.3305975e-08 1.2913617e-07 7.1950446e-08 -409.81007 0 702800 -409.81007 -409.81007 8.0132401e-09 2.4540892e-08 -5.4502872e-09 4.9491157e-09 -409.81007 0 702838 -409.81007 -409.81007 9.0016968e-09 1.4538761e-08 9.0439122e-09 3.4224168e-09 -409.81007 0 Loop time of 1.27927 on 1 procs for 929 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.808104428 -409.810074301 -409.810074301 Force two-norm initial, final = 0.639824 1.52714e-11 Force max component initial, final = 0.508555 1.24618e-11 Final line search alpha, max atom move = 1 1.24618e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0095 | 1.0095 | 1.0095 | 0.0 | 78.92 Neigh | 0.12653 | 0.12653 | 0.12653 | 0.0 | 9.89 Comm | 0.040081 | 0.040081 | 0.040081 | 0.0 | 3.13 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.0010419 | 0.0010419 | 0.0010419 | 0.0 | 0.08 Other | | 0.1019 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22976 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 198.069 Neighbor list builds = 218 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702838 -409.87646 -409.87646 -85.133675 428.46425 37.072739 -720.93801 -409.87646 0 702900 -409.87925 -409.87925 -3.5052836 -33.435626 3.1216809 19.798094 -409.87925 0 703000 -409.87928 -409.87928 -2.3687377 -4.1917414 -4.8359992 1.9215275 -409.87928 0 703100 -409.87929 -409.87929 -0.25398577 -0.50077988 -0.12733136 -0.13384605 -409.87929 0 703197 -409.87929 -409.87929 0.0066612213 4.123206e-05 -0.012816102 0.032758534 -409.87929 0 Loop time of 0.472688 on 1 procs for 359 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.876458606 -409.879285136 -409.879285136 Force two-norm initial, final = 0.749796 3.07872e-05 Force max component initial, final = 0.618107 2.80919e-05 Final line search alpha, max atom move = 1 2.80919e-05 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38585 | 0.38585 | 0.38585 | 0.0 | 81.63 Neigh | 0.033155 | 0.033155 | 0.033155 | 0.0 | 7.01 Comm | 0.014157 | 0.014157 | 0.014157 | 0.0 | 3.00 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.10 Other | | 0.03901 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 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 : 703197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703197 -409.95328 -409.95328 -112.86649 439.71888 51.45746 -829.77582 -409.95328 0 703200 -409.95402 -409.95402 26.530232 -705.90407 607.00278 178.49198 -409.95402 0 703300 -409.95694 -409.95694 2.8584754 -7.905337 5.7686445 10.712119 -409.95694 0 703400 -409.95694 -409.95694 1.6117946 -0.70806839 4.2981674 1.2452849 -409.95694 0 703500 -409.95694 -409.95694 0.0046128507 0.0018887715 0.013716752 -0.0017669718 -409.95694 0 703600 -409.95694 -409.95694 0.00055595654 -0.002325833 0.0038984343 9.526832e-05 -409.95694 0 703700 -409.95694 -409.95694 8.6236662e-08 -1.2267234e-06 -9.0004252e-07 2.3854759e-06 -409.95694 0 703800 -409.95694 -409.95694 6.7813814e-09 -2.1355861e-08 1.3321334e-08 2.8378671e-08 -409.95694 0 703887 -409.95694 -409.95694 -5.6861252e-09 -2.5479194e-09 -7.4221635e-09 -7.0882928e-09 -409.95694 0 Loop time of 0.891875 on 1 procs for 690 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.953279568 -409.956944201 -409.956944201 Force two-norm initial, final = 0.840056 1.00843e-11 Force max component initial, final = 0.71133 6.36227e-12 Final line search alpha, max atom move = 1 6.36227e-12 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74679 | 0.74679 | 0.74679 | 0.0 | 83.73 Neigh | 0.04237 | 0.04237 | 0.04237 | 0.0 | 4.75 Comm | 0.026218 | 0.026218 | 0.026218 | 0.0 | 2.94 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.09 Other | | 0.07556 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22757 ave 22757 max 22757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22757 Ave neighs/atom = 196.181 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 : 703887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703887 -410.03587 -410.03587 -190.62781 331.59113 50.018424 -953.49299 -410.03587 0 703900 -410.03964 -410.03964 -87.731708 1.6755931 -8.9786481 -255.89207 -410.03964 0 704000 -410.04047 -410.04047 -34.895167 -55.333925 -12.817334 -36.534243 -410.04047 0 704100 -410.04049 -410.04049 -0.61223394 -0.33266127 -0.42405207 -1.0799885 -410.04049 0 704200 -410.04049 -410.04049 0.098468767 -0.25354429 0.40070155 0.14824904 -410.04049 0 704300 -410.04049 -410.04049 0.37533294 0.46940008 0.65114122 0.0054575293 -410.04049 0 704400 -410.04049 -410.04049 0.17267301 0.21874857 0.21403097 0.085239484 -410.04049 0 704500 -410.04049 -410.04049 0.0025900751 0.0022042 0.0058477928 -0.00028176763 -410.04049 0 704600 -410.04049 -410.04049 -9.3691411e-05 -9.022307e-05 -8.6786529e-05 -0.00010406463 -410.04049 0 704700 -410.04049 -410.04049 -3.4825174e-07 -2.8805482e-07 -1.5542042e-07 -6.0127998e-07 -410.04049 0 704745 -410.04049 -410.04049 3.388383e-09 4.4237166e-09 4.8902969e-09 8.5113552e-10 -410.04049 0 Loop time of 1.08023 on 1 procs for 858 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.035872341 -410.040492127 -410.040492127 Force two-norm initial, final = 0.90451 7.59874e-12 Force max component initial, final = 0.817266 4.19094e-12 Final line search alpha, max atom move = 1 4.19094e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91465 | 0.91465 | 0.91465 | 0.0 | 84.67 Neigh | 0.042105 | 0.042105 | 0.042105 | 0.0 | 3.90 Comm | 0.030949 | 0.030949 | 0.030949 | 0.0 | 2.87 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.09 Other | | 0.09141 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22769 ave 22769 max 22769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22769 Ave neighs/atom = 196.284 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 : 704745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704745 -410.12146 -410.12146 -260.69609 207.9039 64.950482 -1054.9427 -410.12146 0 704800 -410.12671 -410.12671 -68.380486 -66.568536 -26.536179 -112.03674 -410.12671 0 704900 -410.12681 -410.12681 -0.44642855 -2.1987276 -3.8231588 4.6826008 -410.12681 0 705000 -410.12681 -410.12681 -1.4027066 1.5781251 -2.9305864 -2.8556585 -410.12681 0 705100 -410.12681 -410.12681 -0.15510467 -0.15265955 -0.15373486 -0.15891959 -410.12681 0 705200 -410.12681 -410.12681 0.0017822232 -0.010422484 -0.0028359303 0.018605084 -410.12681 0 705300 -410.12681 -410.12681 1.0061246e-06 3.1504866e-05 -2.3286759e-05 -5.1997332e-06 -410.12681 0 705342 -410.12681 -410.12681 1.121419e-05 2.058514e-05 -7.3490717e-06 2.0406501e-05 -410.12681 0 Loop time of 0.762596 on 1 procs for 597 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.121455952 -410.126807303 -410.126807303 Force two-norm initial, final = 0.963017 3.27998e-08 Force max component initial, final = 0.904028 1.76318e-08 Final line search alpha, max atom move = 1 1.76318e-08 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64586 | 0.64586 | 0.64586 | 0.0 | 84.69 Neigh | 0.029292 | 0.029292 | 0.029292 | 0.0 | 3.84 Comm | 0.021893 | 0.021893 | 0.021893 | 0.0 | 2.87 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.08 Other | | 0.06477 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705342 -410.20754 -410.20754 -340.95791 12.962996 87.80207 -1123.6388 -410.20754 0 705400 -410.21316 -410.21316 8.3874414 59.630697 -62.327226 27.858853 -410.21316 0 705500 -410.21332 -410.21332 -6.8856868 0.061740968 -10.8965 -9.8223016 -410.21332 0 705600 -410.21333 -410.21333 -0.81551954 -0.82802173 -1.117208 -0.50132891 -410.21333 0 705700 -410.21333 -410.21333 0.00031552499 -0.00084698207 0.011895204 -0.010101647 -410.21333 0 705800 -410.21333 -410.21333 -0.00025157168 -0.00017800779 -0.00017855407 -0.00039815319 -410.21333 0 705829 -410.21333 -410.21333 2.7359604e-05 -0.00014565125 0.00023876186 -1.1031798e-05 -410.21333 0 Loop time of 0.639924 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 = -410.207544947 -410.21332575 -410.21332575 Force two-norm initial, final = 1.00514 4.33204e-07 Force max component initial, final = 0.962635 2.04471e-07 Final line search alpha, max atom move = 1 2.04471e-07 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52227 | 0.52227 | 0.52227 | 0.0 | 81.61 Neigh | 0.045532 | 0.045532 | 0.045532 | 0.0 | 7.12 Comm | 0.019351 | 0.019351 | 0.019351 | 0.0 | 3.02 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.08 Other | | 0.05215 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705829 -410.29077 -410.29077 -361.93547 -101.89047 88.091421 -1072.0073 -410.29077 0 705900 -410.29582 -410.29582 -32.98229 -14.971599 -18.681127 -65.294145 -410.29582 0 706000 -410.29598 -410.29598 -5.691191 2.6152081 2.0217883 -21.71057 -410.29598 0 706100 -410.29599 -410.29599 0.19873691 -2.3401178 -1.8963902 4.8327188 -410.29599 0 706200 -410.29599 -410.29599 -0.070575973 0.54830459 -0.91557393 0.15554143 -410.29599 0 706300 -410.29599 -410.29599 -0.086539997 0.10335855 -0.17095089 -0.19202766 -410.29599 0 706400 -410.29599 -410.29599 0.46104045 0.55640397 0.67680865 0.14990872 -410.29599 0 706500 -410.29599 -410.29599 -0.0067870583 -0.068178764 0.013183755 0.034633834 -410.29599 0 706600 -410.29599 -410.29599 -0.016421941 -0.032351912 -0.015949438 -0.00096447248 -410.29599 0 706700 -410.29599 -410.29599 -0.00075152249 -0.0017199172 -0.00013752478 -0.00039712549 -410.29599 0 706800 -410.29599 -410.29599 -3.6162415e-06 -1.2563228e-05 9.896738e-06 -8.1822349e-06 -410.29599 0 706835 -410.29599 -410.29599 1.0310367e-06 -3.69712e-06 -3.4347744e-06 1.0225005e-05 -410.29599 0 Loop time of 1.3916 on 1 procs for 1006 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.29077221 -410.295992744 -410.295992744 Force two-norm initial, final = 0.962275 1.00252e-08 Force max component initial, final = 0.918098 8.75824e-09 Final line search alpha, max atom move = 1 8.75824e-09 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0708 | 1.0708 | 1.0708 | 0.0 | 76.95 Neigh | 0.16767 | 0.16767 | 0.16767 | 0.0 | 12.05 Comm | 0.044731 | 0.044731 | 0.044731 | 0.0 | 3.21 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.02 Modify | 0.0011442 | 0.0011442 | 0.0011442 | 0.0 | 0.08 Other | | 0.107 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22816 ave 22816 max 22816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22816 Ave neighs/atom = 196.69 Neighbor list builds = 283 Dangerous builds = 231 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 706835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706835 -410.36518 -410.36518 -345.10314 -233.90991 103.98967 -905.38919 -410.36518 0 706900 -410.36887 -410.36887 -21.016667 -45.235187 -11.52854 -6.2862753 -410.36887 0 707000 -410.36892 -410.36892 3.7667426 3.2244227 3.3767321 4.6990731 -410.36892 0 707100 -410.36892 -410.36892 -0.50458647 -0.69848055 -1.3483388 0.53305998 -410.36892 0 707200 -410.36892 -410.36892 -0.10346979 -0.51667286 0.018874194 0.1873893 -410.36892 0 707300 -410.36892 -410.36892 0.11389518 0.23969562 0.0021040701 0.099885846 -410.36892 0 707400 -410.36892 -410.36892 0.010086196 0.016638274 0.0083367267 0.0052835881 -410.36892 0 707500 -410.36892 -410.36892 0.0021758702 0.0026077204 0.0037915554 0.00012833466 -410.36892 0 707600 -410.36892 -410.36892 -0.0001929363 -0.00035316335 0.00011825145 -0.000343897 -410.36892 0 707700 -410.36892 -410.36892 -1.9618623e-08 1.574623e-06 7.6153653e-08 -1.7096325e-06 -410.36892 0 707800 -410.36892 -410.36892 2.3593106e-08 -1.2675721e-08 7.795929e-08 5.4957473e-09 -410.36892 0 707846 -410.36892 -410.36892 -1.2296965e-08 -1.4107981e-08 -8.19817e-09 -1.4584744e-08 -410.36892 0 Loop time of 1.26705 on 1 procs for 1011 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.365175127 -410.36892397 -410.36892397 Force two-norm initial, final = 0.837335 1.88718e-11 Force max component initial, final = 0.775148 1.24882e-11 Final line search alpha, max atom move = 1 1.24882e-11 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0938 | 1.0938 | 1.0938 | 0.0 | 86.33 Neigh | 0.027184 | 0.027184 | 0.027184 | 0.0 | 2.15 Comm | 0.035211 | 0.035211 | 0.035211 | 0.0 | 2.78 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.02 Modify | 0.0012102 | 0.0012102 | 0.0012102 | 0.0 | 0.10 Other | | 0.1094 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22832 ave 22832 max 22832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22832 Ave neighs/atom = 196.828 Neighbor list builds = 49 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707846 -410.42179 -410.42179 -258.08647 -274.04843 159.68231 -659.89328 -410.42179 0 707900 -410.42376 -410.42376 2.0833476 7.5589785 -19.195539 17.886603 -410.42376 0 708000 -410.4238 -410.4238 2.1109053 4.6119364 3.4510799 -1.7303003 -410.4238 0 708100 -410.4238 -410.4238 -0.69692281 -2.0462347 -2.324854 2.2803203 -410.4238 0 708200 -410.4238 -410.4238 -0.29320214 -0.15559746 -0.45743353 -0.26657544 -410.4238 0 708300 -410.4238 -410.4238 -0.021257518 -0.030267267 -0.0012260004 -0.032279288 -410.4238 0 708400 -410.4238 -410.4238 -0.00061848362 0.0018024832 -0.015406131 0.011748197 -410.4238 0 708436 -410.4238 -410.4238 0.00038902202 0.0006301577 0.012284192 -0.011747284 -410.4238 0 Loop time of 0.790579 on 1 procs for 590 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.421785104 -410.423798785 -410.423798785 Force two-norm initial, final = 0.649042 1.74582e-05 Force max component initial, final = 0.564818 1.05105e-05 Final line search alpha, max atom move = 1 1.05105e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66065 | 0.66065 | 0.66065 | 0.0 | 83.56 Neigh | 0.039134 | 0.039134 | 0.039134 | 0.0 | 4.95 Comm | 0.023043 | 0.023043 | 0.023043 | 0.0 | 2.91 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.08 Other | | 0.06699 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22840 ave 22840 max 22840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22840 Ave neighs/atom = 196.897 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708436 -410.45449 -410.45449 -144.82007 -287.61258 221.24298 -368.0906 -410.45449 0 708500 -410.45514 -410.45514 -5.7137343 -12.971055 -2.5384714 -1.6316761 -410.45514 0 708600 -410.45515 -410.45515 0.012989894 -0.34779661 2.5310331 -2.1442668 -410.45515 0 708700 -410.45515 -410.45515 2.2505142 3.6862843 1.6297915 1.4354668 -410.45515 0 708800 -410.45516 -410.45516 -0.32912903 0.054119165 -0.22332795 -0.8181783 -410.45516 0 708900 -410.45516 -410.45516 0.027129768 0.11345476 0.011979336 -0.044044789 -410.45516 0 709000 -410.45516 -410.45516 0.0083240778 0.012842189 0.0052691563 0.0068608876 -410.45516 0 709100 -410.45516 -410.45516 -0.0011944407 -0.0016991124 0.00068343527 -0.0025676449 -410.45516 0 709125 -410.45516 -410.45516 0.00015828479 0.00013381236 -4.0245592e-05 0.00038128761 -410.45516 0 Loop time of 0.887191 on 1 procs for 689 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.454491283 -410.455155112 -410.455155112 Force two-norm initial, final = 0.452394 9.24339e-07 Force max component initial, final = 0.315 3.26314e-07 Final line search alpha, max atom move = 1 3.26314e-07 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76455 | 0.76455 | 0.76455 | 0.0 | 86.18 Neigh | 0.019456 | 0.019456 | 0.019456 | 0.0 | 2.19 Comm | 0.024881 | 0.024881 | 0.024881 | 0.0 | 2.80 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.09 Other | | 0.07734 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22844 ave 22844 max 22844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22844 Ave neighs/atom = 196.931 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 : 709125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709125 -410.46153 -410.46153 -30.499352 -297.99956 275.04853 -68.547027 -410.46153 0 709200 -410.46163 -410.46163 5.319707 3.1584639 0.44122372 12.359433 -410.46163 0 709300 -410.46163 -410.46163 2.3880559 1.5128286 0.41628336 5.2350556 -410.46163 0 709400 -410.46163 -410.46163 2.5121074 1.7460236 0.92520965 4.865089 -410.46163 0 709500 -410.46163 -410.46163 2.8094192 1.9191492 0.88196381 5.6271445 -410.46163 0 709600 -410.46164 -410.46164 0.2860073 0.20374428 0.11721128 0.53706634 -410.46164 0 709700 -410.46164 -410.46164 0.25608638 0.17887826 0.092919005 0.49646188 -410.46164 0 709800 -410.46164 -410.46164 0.42690057 0.22897437 -0.08313812 1.1348655 -410.46164 0 709900 -410.46164 -410.46164 -0.15921861 -0.10934105 -0.049585433 -0.31872936 -410.46164 0 710000 -410.46164 -410.46164 -0.35530725 -0.38226047 -0.58742444 -0.096236848 -410.46164 0 710100 -410.46164 -410.46164 0.079078671 0.10163135 0.18713838 -0.051533722 -410.46164 0 710200 -410.46164 -410.46164 -2.9124194e-05 -0.00010567682 0.00043415886 -0.00041585462 -410.46164 0 710300 -410.46164 -410.46164 -0.00025615214 -9.5610235e-06 -0.00053852831 -0.00022036709 -410.46164 0 710400 -410.46164 -410.46164 6.612605e-07 4.6629053e-07 1.9816337e-06 -4.6414273e-07 -410.46164 0 710500 -410.46164 -410.46164 -2.7612337e-08 1.6312789e-08 -2.4812391e-08 -7.433741e-08 -410.46164 0 710600 -410.46164 -410.46164 2.7994819e-08 2.3543765e-08 3.7548582e-08 2.289211e-08 -410.46164 0 710700 -410.46164 -410.46164 -5.4114029e-09 -2.58853e-09 -4.8611333e-09 -8.7845456e-09 -410.46164 0 710747 -410.46164 -410.46164 -1.8970176e-11 1.2995628e-09 2.0425641e-09 -3.3990375e-09 -410.46164 0 Loop time of 2.00715 on 1 procs for 1622 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.461534093 -410.461635152 -410.461635152 Force two-norm initial, final = 0.352868 3.68922e-12 Force max component initial, final = 0.254995 2.90849e-12 Final line search alpha, max atom move = 1 2.90849e-12 Iterations, force evaluations = 1622 3244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7382 | 1.7382 | 1.7382 | 0.0 | 86.60 Neigh | 0.035617 | 0.035617 | 0.035617 | 0.0 | 1.77 Comm | 0.056174 | 0.056174 | 0.056174 | 0.0 | 2.80 Output | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.02 Modify | 0.0018282 | 0.0018282 | 0.0018282 | 0.0 | 0.09 Other | | 0.1749 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22656 ave 22656 max 22656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22656 Ave neighs/atom = 195.31 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 : 710747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710747 -410.44571 -410.44571 74.937846 -293.31531 315.51855 202.6103 -410.44571 0 710800 -410.446 -410.446 14.400441 16.348458 7.6193654 19.233499 -410.446 0 710900 -410.44601 -410.44601 -5.5190446 -7.0460844 -8.1732849 -1.3377646 -410.44601 0 711000 -410.44601 -410.44601 -0.4791716 -0.47254007 -0.52596982 -0.43900492 -410.44601 0 711100 -410.44601 -410.44601 0.15838006 0.074656968 0.16701411 0.23346911 -410.44601 0 711200 -410.44601 -410.44601 0.028081065 0.027531389 0.058083624 -0.0013718176 -410.44601 0 711211 -410.44601 -410.44601 -0.014313837 -0.047052307 0.012819742 -0.0087089466 -410.44601 0 Loop time of 0.573545 on 1 procs for 464 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.445709149 -410.446010473 -410.446010473 Force two-norm initial, final = 0.412105 4.38166e-05 Force max component initial, final = 0.269977 4.02728e-05 Final line search alpha, max atom move = 1 4.02728e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49086 | 0.49086 | 0.49086 | 0.0 | 85.58 Neigh | 0.017475 | 0.017475 | 0.017475 | 0.0 | 3.05 Comm | 0.01624 | 0.01624 | 0.01624 | 0.0 | 2.83 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.08 Other | | 0.04838 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22648 ave 22648 max 22648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22648 Ave neighs/atom = 195.241 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 : 711211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711211 -410.41253 -410.41253 122.15416 -375.40919 339.30881 402.56286 -410.41253 0 711300 -410.41339 -410.41339 -3.7900108 -11.472646 -1.2994477 1.4020615 -410.41339 0 711400 -410.4134 -410.4134 5.792149 8.0900793 3.6541423 5.6322254 -410.4134 0 711500 -410.4134 -410.4134 0.44747312 0.029759883 0.04071504 1.2719444 -410.4134 0 711600 -410.4134 -410.4134 -0.11518472 0.18005571 -0.7620282 0.23641833 -410.4134 0 711700 -410.4134 -410.4134 -0.16697439 -0.060428541 0.15062147 -0.59111609 -410.4134 0 711800 -410.4134 -410.4134 -0.015349532 -0.00022193157 -0.015386704 -0.03043996 -410.4134 0 711839 -410.4134 -410.4134 0.034292052 0.032422439 0.027973523 0.042480195 -410.4134 0 Loop time of 0.794547 on 1 procs for 628 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.41252844 -410.413399464 -410.413399464 Force two-norm initial, final = 0.564534 5.6872e-05 Force max component initial, final = 0.344464 3.63459e-05 Final line search alpha, max atom move = 1 3.63459e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67231 | 0.67231 | 0.67231 | 0.0 | 84.62 Neigh | 0.031543 | 0.031543 | 0.031543 | 0.0 | 3.97 Comm | 0.023023 | 0.023023 | 0.023023 | 0.0 | 2.90 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.09 Other | | 0.06686 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 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 : 711839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711839 -410.3681 -410.3681 168.94708 -379.77678 347.86764 538.75036 -410.3681 0 711900 -410.36947 -410.36947 -6.7516929 -2.1113674 4.0611947 -22.204906 -410.36947 0 712000 -410.3695 -410.3695 0.33659638 0.75667854 -0.85889429 1.1120049 -410.3695 0 712100 -410.3695 -410.3695 -0.21060782 -0.20454953 -0.49934019 0.07206626 -410.3695 0 712200 -410.3695 -410.3695 -0.048015733 -0.0010962917 -0.087719008 -0.0552319 -410.3695 0 712219 -410.3695 -410.3695 0.025243992 0.036241675 0.024459159 0.015031141 -410.3695 0 Loop time of 0.479839 on 1 procs for 380 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.368100932 -410.369499153 -410.369499153 Force two-norm initial, final = 0.654077 8.63022e-05 Force max component initial, final = 0.461033 3.10282e-05 Final line search alpha, max atom move = 1 3.10282e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40922 | 0.40922 | 0.40922 | 0.0 | 85.28 Neigh | 0.016068 | 0.016068 | 0.016068 | 0.0 | 3.35 Comm | 0.013743 | 0.013743 | 0.013743 | 0.0 | 2.86 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.02 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.09 Other | | 0.04031 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22868 ave 22868 max 22868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22868 Ave neighs/atom = 197.138 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 : 712219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712219 -410.31917 -410.31917 209.96672 -323.37413 344.08536 609.18893 -410.31917 0 712300 -410.32083 -410.32083 6.5917074 -1.5117544 16.912651 4.3742253 -410.32083 0 712400 -410.32083 -410.32083 0.026789478 -0.37089577 0.47369111 -0.022426902 -410.32083 0 712500 -410.32083 -410.32083 -0.47685897 -0.18586309 -0.43643282 -0.808281 -410.32083 0 712600 -410.32083 -410.32083 0.14338675 0.20142522 0.130731 0.098004022 -410.32083 0 712700 -410.32083 -410.32083 -0.074198155 0.1760638 -0.1307349 -0.26792337 -410.32083 0 712800 -410.32083 -410.32083 3.0667546e-05 0.0004813228 0.00043383048 -0.00082315064 -410.32083 0 712900 -410.32083 -410.32083 8.6235719e-05 0.00015064231 0.00025046517 -0.00014240032 -410.32083 0 713000 -410.32083 -410.32083 1.2151714e-08 1.4530329e-08 2.9217487e-08 -7.2926735e-09 -410.32083 0 713032 -410.32083 -410.32083 3.2935728e-09 3.2160325e-09 5.0225667e-09 1.642119e-09 -410.32083 0 Loop time of 1.04187 on 1 procs for 813 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.319168845 -410.320829958 -410.320829958 Force two-norm initial, final = 0.678589 7.38226e-12 Force max component initial, final = 0.521369 4.29824e-12 Final line search alpha, max atom move = 1 4.29824e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90525 | 0.90525 | 0.90525 | 0.0 | 86.89 Neigh | 0.015028 | 0.015028 | 0.015028 | 0.0 | 1.44 Comm | 0.028941 | 0.028941 | 0.028941 | 0.0 | 2.78 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00093174 | 0.00093174 | 0.00093174 | 0.0 | 0.09 Other | | 0.09155 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22860 ave 22860 max 22860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22860 Ave neighs/atom = 197.069 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 : 713032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713032 -410.27148 -410.27148 234.46198 -247.02049 331.58524 618.8212 -410.27148 0 713100 -410.27307 -410.27307 -8.4376195 -10.480988 5.9706956 -20.802566 -410.27307 0 713200 -410.2731 -410.2731 -0.31892582 0.1072451 -0.86216553 -0.20185702 -410.2731 0 713300 -410.2731 -410.2731 -0.82131867 -1.1287774 -1.0784109 -0.25676762 -410.2731 0 713400 -410.2731 -410.2731 -0.17375855 -0.19296192 0.2756183 -0.60393203 -410.2731 0 713500 -410.2731 -410.2731 0.032150389 0.015753414 0.02425911 0.056438641 -410.2731 0 713600 -410.2731 -410.2731 -4.0752986e-06 -3.1941926e-05 1.9771971e-05 -5.5941228e-08 -410.2731 0 713665 -410.2731 -410.2731 -1.2343097e-06 -1.4856565e-06 -3.7428371e-06 1.5255645e-06 -410.2731 0 Loop time of 0.784591 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 = -410.271476252 -410.273096542 -410.273096542 Force two-norm initial, final = 0.655926 3.74871e-09 Force max component initial, final = 0.529691 3.20374e-09 Final line search alpha, max atom move = 1 3.20374e-09 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66802 | 0.66802 | 0.66802 | 0.0 | 85.14 Neigh | 0.026744 | 0.026744 | 0.026744 | 0.0 | 3.41 Comm | 0.022295 | 0.022295 | 0.022295 | 0.0 | 2.84 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.08 Other | | 0.06675 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22856 ave 22856 max 22856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22856 Ave neighs/atom = 197.034 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 : 713665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713665 -410.22955 -410.22955 229.80415 -184.18007 297.96871 575.62381 -410.22955 0 713700 -410.23081 -410.23081 -18.003285 -5.9108546 -19.734244 -28.364757 -410.23081 0 713800 -410.23088 -410.23088 0.19409267 -2.5781131 1.9967637 1.1636274 -410.23088 0 713900 -410.23088 -410.23088 -0.034669382 0.1730749 -0.025936289 -0.25114675 -410.23088 0 714000 -410.23088 -410.23088 -0.18838953 -0.27282681 -0.2572816 -0.035060183 -410.23088 0 714100 -410.23088 -410.23088 -0.017284852 -0.020327907 -0.021498493 -0.010028156 -410.23088 0 714200 -410.23088 -410.23088 -8.2498089e-05 -0.0011353407 -0.00092723493 0.0018150813 -410.23088 0 714300 -410.23088 -410.23088 -1.2729964e-07 2.2628677e-06 -1.353204e-06 -1.2915626e-06 -410.23088 0 714400 -410.23088 -410.23088 -4.6151248e-07 -5.1214499e-07 -4.6899665e-07 -4.0339579e-07 -410.23088 0 714402 -410.23088 -410.23088 -5.4802038e-09 7.123603e-08 -7.797735e-08 -9.6992913e-09 -410.23088 0 Loop time of 0.931197 on 1 procs for 737 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.229552267 -410.2308812 -410.2308812 Force two-norm initial, final = 0.593273 1.15874e-10 Force max component initial, final = 0.492802 6.67604e-11 Final line search alpha, max atom move = 1 6.67604e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80511 | 0.80511 | 0.80511 | 0.0 | 86.46 Neigh | 0.018259 | 0.018259 | 0.018259 | 0.0 | 1.96 Comm | 0.025993 | 0.025993 | 0.025993 | 0.0 | 2.79 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.09 Other | | 0.08082 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22852 ave 22852 max 22852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22852 Ave neighs/atom = 197 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 : 714402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714402 -410.19706 -410.19706 190.77921 -147.06311 228.61443 490.7863 -410.19706 0 714500 -410.19794 -410.19794 -1.3830833 -1.13669 0.62952289 -3.6420829 -410.19794 0 714600 -410.19795 -410.19795 -0.10415796 1.5165635 -1.2087469 -0.62029051 -410.19795 0 714700 -410.19795 -410.19795 0.039822134 0.033472105 0.040789787 0.045204509 -410.19795 0 714706 -410.19795 -410.19795 0.023780586 0.0048972873 -0.0021826475 0.068627118 -410.19795 0 Loop time of 0.432589 on 1 procs for 304 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.197057058 -410.197945465 -410.197945465 Force two-norm initial, final = 0.49266 6.38526e-05 Force max component initial, final = 0.42025 5.87621e-05 Final line search alpha, max atom move = 1 5.87621e-05 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33323 | 0.33323 | 0.33323 | 0.0 | 77.03 Neigh | 0.050283 | 0.050283 | 0.050283 | 0.0 | 11.62 Comm | 0.014059 | 0.014059 | 0.014059 | 0.0 | 3.25 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.09 Other | | 0.03457 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22856 ave 22856 max 22856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22856 Ave neighs/atom = 197.034 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714706 -410.17531 -410.17531 160.79159 -70.187451 176.00641 376.55581 -410.17531 0 714800 -410.17578 -410.17578 -20.712156 -32.805659 -17.401613 -11.929195 -410.17578 0 714900 -410.17578 -410.17578 -0.036786915 -0.24681911 -0.16857742 0.30503578 -410.17578 0 715000 -410.17578 -410.17578 0.014240179 0.047237815 0.021016106 -0.025533383 -410.17578 0 715100 -410.17578 -410.17578 8.0648473e-05 0.0041725039 -0.0014388549 -0.0024917036 -410.17578 0 715200 -410.17578 -410.17578 -0.0001029035 -4.0867318e-05 -0.00018362178 -8.4221409e-05 -410.17578 0 715300 -410.17578 -410.17578 1.0201356e-05 5.6340139e-06 1.3017771e-05 1.1952283e-05 -410.17578 0 715391 -410.17578 -410.17578 -2.5343044e-08 -3.563628e-08 -2.9139956e-08 -1.1252896e-08 -410.17578 0 Loop time of 0.878363 on 1 procs for 685 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.17530949 -410.175783121 -410.175783121 Force two-norm initial, final = 0.368989 5.86967e-11 Force max component initial, final = 0.322489 3.05262e-11 Final line search alpha, max atom move = 1 3.05262e-11 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74734 | 0.74734 | 0.74734 | 0.0 | 85.08 Neigh | 0.029534 | 0.029534 | 0.029534 | 0.0 | 3.36 Comm | 0.025075 | 0.025075 | 0.025075 | 0.0 | 2.85 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.09 Other | | 0.07551 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22848 ave 22848 max 22848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22848 Ave neighs/atom = 196.966 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 : 715391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715391 -410.16466 -410.16466 108.408 -1.5096386 119.30775 207.4259 -410.16466 0 715400 -410.16475 -410.16475 25.78097 -1.3554381 50.16243 28.535916 -410.16475 0 715500 -410.1648 -410.1648 1.2022295 3.4669467 0.010544763 0.12919703 -410.1648 0 715600 -410.1648 -410.1648 0.37837605 0.96968073 0.52004901 -0.35460157 -410.1648 0 715700 -410.1648 -410.1648 0.029878532 0.052431603 -0.019568996 0.056772988 -410.1648 0 715800 -410.1648 -410.1648 -0.0018332756 0.029646606 -0.014601815 -0.020544618 -410.1648 0 715900 -410.1648 -410.1648 -0.00023015143 -0.00014998511 -0.00031862057 -0.00022184861 -410.1648 0 716000 -410.1648 -410.1648 -5.1082642e-08 -3.4477654e-08 -1.381513e-07 1.9381027e-08 -410.1648 0 716100 -410.1648 -410.1648 -2.2554794e-09 -1.8758802e-08 1.0760378e-08 1.2319857e-09 -410.1648 0 716107 -410.1648 -410.1648 4.4979393e-09 4.4420919e-09 3.6935722e-09 5.3581539e-09 -410.1648 0 Loop time of 0.903032 on 1 procs for 716 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.164658132 -410.164803292 -410.164803292 Force two-norm initial, final = 0.208842 7.70833e-12 Force max component initial, final = 0.177667 4.58952e-12 Final line search alpha, max atom move = 1 4.58952e-12 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78382 | 0.78382 | 0.78382 | 0.0 | 86.80 Neigh | 0.013661 | 0.013661 | 0.013661 | 0.0 | 1.51 Comm | 0.02512 | 0.02512 | 0.02512 | 0.0 | 2.78 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.09 Other | | 0.07947 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22844 ave 22844 max 22844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22844 Ave neighs/atom = 196.931 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 : 716107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716107 -410.16522 -410.16522 26.383264 58.475328 -7.5968183 28.271284 -410.16522 0 716200 -410.16523 -410.16523 2.0616063 2.0743325 4.2245832 -0.11409669 -410.16523 0 716300 -410.16523 -410.16523 0.094828094 0.075854225 0.025667896 0.18296216 -410.16523 0 716400 -410.16523 -410.16523 0.033046415 0.02046932 0.0087725927 0.069897331 -410.16523 0 716409 -410.16523 -410.16523 -0.034535986 -0.055352707 -0.03078345 -0.0174718 -410.16523 0 Loop time of 0.36111 on 1 procs for 302 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.165216321 -410.1652278 -410.1652278 Force two-norm initial, final = 0.0573955 7.90908e-05 Force max component initial, final = 0.0500906 4.7415e-05 Final line search alpha, max atom move = 1 4.7415e-05 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.319 | 0.319 | 0.319 | 0.0 | 88.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098264 | 0.0098264 | 0.0098264 | 0.0 | 2.72 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.09 Other | | 0.0319 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22828 ave 22828 max 22828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22828 Ave neighs/atom = 196.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716409 -410.17709 -410.17709 2.8548977 156.8255 -58.950383 -89.310421 -410.17709 0 716500 -410.17718 -410.17718 -0.79094844 -1.8302348 -0.41984641 -0.12276407 -410.17718 0 716600 -410.17718 -410.17718 -0.022115056 -0.016906292 -0.040932059 -0.0085068155 -410.17718 0 716700 -410.17718 -410.17718 -0.0027544212 0.00075367798 -0.0050310217 -0.0039859199 -410.17718 0 716800 -410.17718 -410.17718 -3.9728799e-06 -0.0001742184 0.00017715881 -1.4859042e-05 -410.17718 0 716900 -410.17718 -410.17718 4.2613993e-08 5.3199733e-08 3.7051935e-08 3.7590311e-08 -410.17718 0 716955 -410.17718 -410.17718 -2.9095183e-09 -1.0025599e-08 -4.2688558e-11 1.3397325e-09 -410.17718 0 Loop time of 0.666037 on 1 procs for 546 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.177085627 -410.177176457 -410.177176457 Force two-norm initial, final = 0.167369 9.63191e-12 Force max component initial, final = 0.134341 8.58726e-12 Final line search alpha, max atom move = 1 8.58726e-12 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58375 | 0.58375 | 0.58375 | 0.0 | 87.65 Neigh | 0.0047271 | 0.0047271 | 0.0047271 | 0.0 | 0.71 Comm | 0.018248 | 0.018248 | 0.018248 | 0.0 | 2.74 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.09 Other | | 0.05859 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22832 ave 22832 max 22832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22832 Ave neighs/atom = 196.828 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 : 716955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716955 -410.19974 -410.19974 7.1858993 267.69623 -74.565445 -171.57308 -410.19974 0 717000 -410.20002 -410.20002 -3.7389041 -7.2455058 -0.42197981 -3.5492266 -410.20002 0 717100 -410.20002 -410.20002 -0.10504574 -0.077686537 -0.44198594 0.20453524 -410.20002 0 717200 -410.20002 -410.20002 -0.27997275 -0.31661723 -0.94224427 0.41894325 -410.20002 0 717300 -410.20002 -410.20002 0.0020254481 0.0016965992 0.0024833863 0.0018963587 -410.20002 0 717400 -410.20002 -410.20002 -1.0391967e-08 -1.6581956e-08 -1.740513e-08 2.8111853e-09 -410.20002 0 717484 -410.20002 -410.20002 3.1151766e-09 3.6840002e-09 1.2199641e-08 -6.5381118e-09 -410.20002 0 Loop time of 0.660168 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 = -410.199740325 -410.200021849 -410.200021849 Force two-norm initial, final = 0.287952 2.0982e-11 Force max component initial, final = 0.229315 1.04513e-11 Final line search alpha, max atom move = 1 1.04513e-11 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57098 | 0.57098 | 0.57098 | 0.0 | 86.49 Neigh | 0.012659 | 0.012659 | 0.012659 | 0.0 | 1.92 Comm | 0.018434 | 0.018434 | 0.018434 | 0.0 | 2.79 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.09 Other | | 0.05742 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22840 ave 22840 max 22840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22840 Ave neighs/atom = 196.897 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717484 -410.23218 -410.23218 -35.776775 303.56345 -139.77675 -271.11703 -410.23218 0 717500 -410.23273 -410.23273 -47.115344 -77.341645 -98.262689 34.258301 -410.23273 0 717600 -410.23278 -410.23278 1.9213655 3.2869682 0.63019118 1.846937 -410.23278 0 717700 -410.23278 -410.23278 -0.14837065 -0.27411634 0.058648811 -0.22964442 -410.23278 0 717800 -410.23278 -410.23278 0.013278656 0.050232884 -0.015604062 0.005207145 -410.23278 0 717900 -410.23278 -410.23278 5.3197616e-07 -1.7811471e-06 2.2176764e-05 -1.8799688e-05 -410.23278 0 717970 -410.23278 -410.23278 -6.1685313e-06 2.8469801e-07 -9.5972677e-06 -9.1930242e-06 -410.23278 0 Loop time of 0.596676 on 1 procs for 486 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.232177335 -410.232775312 -410.232775312 Force two-norm initial, final = 0.381364 1.18415e-08 Force max component initial, final = 0.260036 8.22177e-09 Final line search alpha, max atom move = 1 8.22177e-09 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51009 | 0.51009 | 0.51009 | 0.0 | 85.49 Neigh | 0.016808 | 0.016808 | 0.016808 | 0.0 | 2.82 Comm | 0.01706 | 0.01706 | 0.01706 | 0.0 | 2.86 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.09 Other | | 0.05209 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22844 ave 22844 max 22844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22844 Ave neighs/atom = 196.931 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 : 717970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717970 -410.27172 -410.27172 -91.590779 294.30058 -199.97541 -369.09751 -410.27172 0 718000 -410.27264 -410.27264 -0.87542088 -5.2488827 -0.79785344 3.4204735 -410.27264 0 718100 -410.27269 -410.27269 -0.27489707 2.3160194 0.37096459 -3.5116752 -410.27269 0 718200 -410.27269 -410.27269 0.5241825 0.28228046 0.71642707 0.57383996 -410.27269 0 718300 -410.27269 -410.27269 0.33717512 1.0665887 0.13393524 -0.18899863 -410.27269 0 718400 -410.27269 -410.27269 0.093428057 0.041894729 0.065665535 0.17272391 -410.27269 0 718500 -410.27269 -410.27269 0.026680292 0.014698493 0.039702671 0.025639713 -410.27269 0 718600 -410.27269 -410.27269 0.00017993991 0.0003560253 0.00035624827 -0.00017245384 -410.27269 0 718700 -410.27269 -410.27269 4.0089026e-05 4.1720609e-05 3.8979185e-05 3.9567286e-05 -410.27269 0 718800 -410.27269 -410.27269 -1.269173e-09 -3.2453416e-09 4.0285138e-09 -4.5906912e-09 -410.27269 0 718863 -410.27269 -410.27269 -9.3118313e-10 -8.2721395e-10 -2.4392968e-09 4.7296136e-10 -410.27269 0 Loop time of 1.10457 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 = -410.271724238 -410.272687482 -410.272687482 Force two-norm initial, final = 0.455742 5.18257e-12 Force max component initial, final = 0.316158 2.08955e-12 Final line search alpha, max atom move = 1 2.08955e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94543 | 0.94543 | 0.94543 | 0.0 | 85.59 Neigh | 0.030767 | 0.030767 | 0.030767 | 0.0 | 2.79 Comm | 0.031785 | 0.031785 | 0.031785 | 0.0 | 2.88 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 0.09 Other | | 0.09539 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22864 ave 22864 max 22864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22864 Ave neighs/atom = 197.103 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 : 718863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718863 -410.31417 -410.31417 -124.86925 314.33067 -241.08265 -447.85577 -410.31417 0 718900 -410.31538 -410.31538 -4.2364593 -3.6062851 -8.872522 -0.23057098 -410.31538 0 719000 -410.31543 -410.31543 -5.0603378 -4.9183679 -6.2620193 -4.000626 -410.31543 0 719100 -410.31543 -410.31543 0.025798817 0.024917022 -0.12191585 0.17439527 -410.31543 0 719200 -410.31543 -410.31543 0.059303351 -0.032193904 -0.062804435 0.27290839 -410.31543 0 719300 -410.31543 -410.31543 -0.0080501377 -0.013221538 -0.0085505264 -0.0023783484 -410.31543 0 719400 -410.31543 -410.31543 0.0046399263 0.007563917 -0.011516572 0.017872434 -410.31543 0 719484 -410.31543 -410.31543 0.00011538871 8.4297511e-06 0.00022385342 0.00011388297 -410.31543 0 Loop time of 0.76498 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 = -410.314174253 -410.31542796 -410.31542796 Force two-norm initial, final = 0.529627 3.31553e-07 Force max component initial, final = 0.383584 1.91739e-07 Final line search alpha, max atom move = 1 1.91739e-07 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65236 | 0.65236 | 0.65236 | 0.0 | 85.28 Neigh | 0.023658 | 0.023658 | 0.023658 | 0.0 | 3.09 Comm | 0.022108 | 0.022108 | 0.022108 | 0.0 | 2.89 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.08 Other | | 0.06609 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22864 ave 22864 max 22864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22864 Ave neighs/atom = 197.103 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 : 719484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719484 -410.35582 -410.35582 -142.39462 318.06713 -264.84937 -480.40161 -410.35582 0 719500 -410.35702 -410.35702 10.602747 -44.884601 -22.6097 99.302542 -410.35702 0 719600 -410.35714 -410.35714 -0.85647742 -0.44052651 -0.85834529 -1.2705605 -410.35714 0 719700 -410.35714 -410.35714 1.1188049 1.3138971 0.5361682 1.5063494 -410.35714 0 719800 -410.35714 -410.35714 0.071690193 0.11549499 0.062032202 0.037543384 -410.35714 0 719900 -410.35714 -410.35714 -0.0067632226 0.040898842 0.0030771474 -0.064265657 -410.35714 0 720000 -410.35714 -410.35714 -0.0012824861 -0.001762588 -0.0010942832 -0.00099058707 -410.35714 0 720100 -410.35714 -410.35714 -1.6132437e-05 -1.9187063e-05 -8.486875e-06 -2.0723375e-05 -410.35714 0 720200 -410.35714 -410.35714 -3.7528739e-07 -4.2931298e-07 -4.5648252e-07 -2.4006666e-07 -410.35714 0 720201 -410.35714 -410.35714 5.463475e-09 6.2571911e-09 6.1643215e-09 3.9689124e-09 -410.35714 0 Loop time of 0.90148 on 1 procs for 717 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.355823134 -410.357141592 -410.357141592 Force two-norm initial, final = 0.559772 7.27178e-11 Force max component initial, final = 0.411411 1.94573e-11 Final line search alpha, max atom move = 1 1.94573e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76762 | 0.76762 | 0.76762 | 0.0 | 85.15 Neigh | 0.028265 | 0.028265 | 0.028265 | 0.0 | 3.14 Comm | 0.025675 | 0.025675 | 0.025675 | 0.0 | 2.85 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.09 Other | | 0.07892 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22848 ave 22848 max 22848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22848 Ave neighs/atom = 196.966 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 : 720201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720201 -410.39218 -410.39218 -143.63502 309.98953 -283.65297 -457.24163 -410.39218 0 720300 -410.39328 -410.39328 12.366756 6.4498435 12.719912 17.930513 -410.39328 0 720400 -410.39328 -410.39328 1.6279175 3.1442014 0.98584554 0.75370563 -410.39328 0 720500 -410.39328 -410.39328 0.69728931 -0.40758232 1.6745835 0.82486673 -410.39328 0 720600 -410.39328 -410.39328 -0.10014859 0.045505683 -0.30466004 -0.041291415 -410.39328 0 720700 -410.39328 -410.39328 -0.095169234 -0.12994772 -0.14653364 -0.0090263413 -410.39328 0 720800 -410.39328 -410.39328 0.036443233 0.10359987 0.0015181013 0.0042117308 -410.39328 0 720900 -410.39328 -410.39328 -0.081535102 -0.096945014 -0.047975501 -0.09968479 -410.39328 0 721000 -410.39328 -410.39328 -0.0025028565 -0.031049235 -0.0071875519 0.030728217 -410.39328 0 721100 -410.39328 -410.39328 -0.0039840758 0.0042602986 -0.0048580052 -0.011354521 -410.39328 0 721200 -410.39328 -410.39328 0.001496661 0.0052214562 0.0013248268 -0.0020562999 -410.39328 0 721300 -410.39328 -410.39328 -7.3976099e-05 0.00012597829 0.00021014618 -0.00055805277 -410.39328 0 721400 -410.39328 -410.39328 7.0404072e-06 2.5670288e-05 -1.033034e-05 5.7812743e-06 -410.39328 0 721500 -410.39328 -410.39328 -1.7260701e-08 2.4032456e-07 -2.1782965e-07 -7.4277014e-08 -410.39328 0 721600 -410.39328 -410.39328 1.630608e-08 1.8772258e-08 -7.5717273e-10 3.0903154e-08 -410.39328 0 721700 -410.39328 -410.39328 2.4360148e-09 3.3223125e-09 2.573405e-09 1.4123268e-09 -410.39328 0 721779 -410.39328 -410.39328 9.7411152e-10 1.2390071e-09 1.7300021e-09 -4.6674568e-11 -410.39328 0 Loop time of 1.88493 on 1 procs for 1578 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.392177833 -410.393280641 -410.393280641 Force two-norm initial, final = 0.54534 2.15246e-12 Force max component initial, final = 0.39153 1.48152e-12 Final line search alpha, max atom move = 1 1.48152e-12 Iterations, force evaluations = 1578 3156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6387 | 1.6387 | 1.6387 | 0.0 | 86.94 Neigh | 0.024217 | 0.024217 | 0.024217 | 0.0 | 1.28 Comm | 0.053371 | 0.053371 | 0.053371 | 0.0 | 2.83 Output | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.02 Modify | 0.0016384 | 0.0016384 | 0.0016384 | 0.0 | 0.09 Other | | 0.1667 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22665 ave 22665 max 22665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22665 Ave neighs/atom = 195.388 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 : 721779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721779 -410.41752 -410.41752 -98.248289 280.91981 -275.02929 -300.63539 -410.41752 0 721800 -410.41802 -410.41802 36.156758 55.760565 59.709359 -6.9996492 -410.41802 0 721900 -410.41808 -410.41808 -0.50998596 -0.31649086 -0.56952402 -0.64394302 -410.41808 0 722000 -410.41808 -410.41808 0.095967475 -0.12444494 -0.043317708 0.45566507 -410.41808 0 722100 -410.41808 -410.41808 -0.01270224 0.0092586307 -0.041751094 -0.0056142558 -410.41808 0 722200 -410.41808 -410.41808 -0.0041089861 -0.0096538846 -0.0035955604 0.00092248684 -410.41808 0 722300 -410.41808 -410.41808 -0.00027208035 -0.00039997665 -0.00038839847 -2.7865914e-05 -410.41808 0 722400 -410.41808 -410.41808 -4.0803843e-05 -3.864841e-05 -7.7034462e-05 -6.7286572e-06 -410.41808 0 722500 -410.41808 -410.41808 -2.7717881e-06 -2.8264228e-06 -2.67052e-06 -2.8184214e-06 -410.41808 0 722600 -410.41808 -410.41808 -1.7230346e-08 1.4702425e-08 -2.1251937e-09 -6.426827e-08 -410.41808 0 722700 -410.41808 -410.41808 2.6046008e-09 1.8680812e-09 3.6947134e-09 2.2510079e-09 -410.41808 0 722735 -410.41808 -410.41808 8.9853921e-10 -1.6443669e-09 3.6165332e-09 7.2345136e-10 -410.41808 0 Loop time of 1.19487 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 = -410.41752035 -410.418075851 -410.418075851 Force two-norm initial, final = 0.432284 3.83318e-12 Force max component initial, final = 0.257402 3.09689e-12 Final line search alpha, max atom move = 1 3.09689e-12 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0273 | 1.0273 | 1.0273 | 0.0 | 85.98 Neigh | 0.02654 | 0.02654 | 0.02654 | 0.0 | 2.22 Comm | 0.034089 | 0.034089 | 0.034089 | 0.0 | 2.85 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.02 Modify | 0.0010643 | 0.0010643 | 0.0010643 | 0.0 | 0.09 Other | | 0.1056 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22644 ave 22644 max 22644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22644 Ave neighs/atom = 195.207 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 : 722735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722735 -410.42646 -410.42646 -34.542012 260.00943 -269.42838 -94.207093 -410.42646 0 722800 -410.42659 -410.42659 -10.512169 -5.768081 -5.6041126 -20.164314 -410.42659 0 722900 -410.42659 -410.42659 -4.9093274 -2.8041224 -1.7529404 -10.17092 -410.42659 0 723000 -410.42659 -410.42659 -1.931955 -0.9552854 -0.37661278 -4.4639667 -410.42659 0 723100 -410.42659 -410.42659 -1.039394 -0.91964703 -0.95193188 -1.2466032 -410.42659 0 723200 -410.42659 -410.42659 -0.5365627 -0.38913281 -0.3363945 -0.8841608 -410.42659 0 723300 -410.42659 -410.42659 -0.76276922 -0.3998715 -0.19813766 -1.6902985 -410.42659 0 723400 -410.42659 -410.42659 -0.97709686 -0.52478824 -0.2762198 -2.1302826 -410.42659 0 723500 -410.42659 -410.42659 0.080258167 0.010570828 -0.023802074 0.25400575 -410.42659 0 723530 -410.42659 -410.42659 0.035478321 0.020037095 0.1126137 -0.026215829 -410.42659 0 Loop time of 0.98081 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 = energy tolerance Energy initial, next-to-last, final = -410.426462221 -410.426591442 -410.426591442 Force two-norm initial, final = 0.332375 0.000115878 Force max component initial, final = 0.230666 9.64302e-05 Final line search alpha, max atom move = 1 9.64302e-05 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81836 | 0.81836 | 0.81836 | 0.0 | 83.44 Neigh | 0.049907 | 0.049907 | 0.049907 | 0.0 | 5.09 Comm | 0.029123 | 0.029123 | 0.029123 | 0.0 | 2.97 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.09 Other | | 0.08242 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22660 ave 22660 max 22660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22660 Ave neighs/atom = 195.345 Neighbor list builds = 98 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 : 723530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723530 -410.41434 -410.41434 41.056246 239.89751 -252.33922 135.61045 -410.41434 0 723600 -410.41449 -410.41449 2.0376664 2.6668922 3.9912213 -0.5451142 -410.41449 0 723700 -410.4145 -410.4145 3.2211007 4.9918681 7.8098444 -3.1384103 -410.4145 0 723800 -410.4145 -410.4145 0.70788875 0.89065519 1.244374 -0.011362939 -410.4145 0 723900 -410.4145 -410.4145 1.7056327 2.5296301 3.8614374 -1.2741693 -410.4145 0 724000 -410.4145 -410.4145 0.4845239 0.59976868 0.82857312 0.025229885 -410.4145 0 724100 -410.4145 -410.4145 0.28656168 0.40928748 0.61205895 -0.16166139 -410.4145 0 724200 -410.4145 -410.4145 0.64852763 0.87549114 1.2688 -0.19870827 -410.4145 0 724300 -410.4145 -410.4145 -0.1047855 -0.14629947 -0.18112131 0.013064285 -410.4145 0 724400 -410.4145 -410.4145 -0.014601774 -0.031539892 -0.012356196 9.0764442e-05 -410.4145 0 724410 -410.4145 -410.4145 -0.0028835059 -0.0081808238 0.0025868973 -0.0030565914 -410.4145 0 Loop time of 1.08185 on 1 procs for 880 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.414340044 -410.414496672 -410.414496672 Force two-norm initial, final = 0.322975 8.38507e-06 Force max component initial, final = 0.21603 7.00289e-06 Final line search alpha, max atom move = 1 7.00289e-06 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92238 | 0.92238 | 0.92238 | 0.0 | 85.26 Neigh | 0.033619 | 0.033619 | 0.033619 | 0.0 | 3.11 Comm | 0.031167 | 0.031167 | 0.031167 | 0.0 | 2.88 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.02 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.09 Other | | 0.09356 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22684 ave 22684 max 22684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22684 Ave neighs/atom = 195.552 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 : 724410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724410 -410.37865 -410.37865 93.66404 147.77187 -219.47904 352.69929 -410.37865 0 724500 -410.37946 -410.37946 5.5331319 7.8629 2.5803631 6.1561327 -410.37946 0 724600 -410.37947 -410.37947 -0.13270974 1.7653069 -1.9107605 -0.2526757 -410.37947 0 724700 -410.37947 -410.37947 0.004212211 0.133949 -0.10198032 -0.019332045 -410.37947 0 724800 -410.37947 -410.37947 0.031457897 0.027038907 0.035040276 0.03229451 -410.37947 0 724900 -410.37947 -410.37947 1.5222328e-05 0.022271366 -0.048539826 0.026314127 -410.37947 0 725000 -410.37947 -410.37947 -0.014657325 -0.040189816 0.031746865 -0.035529023 -410.37947 0 725100 -410.37947 -410.37947 -0.0002433692 -0.00059746399 -0.00030650142 0.00017385782 -410.37947 0 725200 -410.37947 -410.37947 -8.4717317e-05 -0.00024610445 3.6145021e-05 -4.4192524e-05 -410.37947 0 725300 -410.37947 -410.37947 -6.7401464e-06 9.3992861e-06 -1.6329259e-05 -1.3290466e-05 -410.37947 0 725321 -410.37947 -410.37947 1.3506094e-06 -6.2073271e-06 8.111031e-06 2.1481244e-06 -410.37947 0 Loop time of 1.12038 on 1 procs for 911 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.378654509 -410.379466141 -410.379466141 Force two-norm initial, final = 0.394885 9.51484e-09 Force max component initial, final = 0.301966 6.94592e-09 Final line search alpha, max atom move = 1 6.94592e-09 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9591 | 0.9591 | 0.9591 | 0.0 | 85.60 Neigh | 0.029773 | 0.029773 | 0.029773 | 0.0 | 2.66 Comm | 0.032141 | 0.032141 | 0.032141 | 0.0 | 2.87 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.02 Modify | 0.00097084 | 0.00097084 | 0.00097084 | 0.0 | 0.09 Other | | 0.09817 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22816 ave 22816 max 22816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22816 Ave neighs/atom = 196.69 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 : 725321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725321 -410.32105 -410.32105 156.90992 61.767013 -172.83152 581.79428 -410.32105 0 725400 -410.32311 -410.32311 4.9149648 10.072137 -1.7611035 6.4338609 -410.32311 0 725500 -410.32313 -410.32313 -0.33236799 -1.4940864 0.49664034 0.00034209854 -410.32313 0 725600 -410.32313 -410.32313 -0.17282275 -0.21461134 -0.075539713 -0.22831721 -410.32313 0 725700 -410.32313 -410.32313 -0.017787965 -0.078784175 -0.064815982 0.090236262 -410.32313 0 725800 -410.32313 -410.32313 -0.12240835 -0.13817625 -0.083117787 -0.145931 -410.32313 0 725900 -410.32313 -410.32313 0.001341205 -0.00012881426 -0.00047822836 0.0046306576 -410.32313 0 725949 -410.32313 -410.32313 -0.0010903873 -0.0012629049 -0.00074860719 -0.0012596497 -410.32313 0 Loop time of 0.770004 on 1 procs for 628 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.32105385 -410.323131965 -410.323131965 Force two-norm initial, final = 0.554869 1.69904e-06 Force max component initial, final = 0.498144 1.08148e-06 Final line search alpha, max atom move = 1 1.08148e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6478 | 0.6478 | 0.6478 | 0.0 | 84.13 Neigh | 0.033105 | 0.033105 | 0.033105 | 0.0 | 4.30 Comm | 0.022501 | 0.022501 | 0.022501 | 0.0 | 2.92 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.09 Other | | 0.06578 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 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 : 725949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725949 -410.24809 -410.24809 191.15663 -69.503881 -135.4404 778.41416 -410.24809 0 726000 -410.25151 -410.25151 6.3408491 5.9513746 6.8828792 6.1882936 -410.25151 0 726100 -410.25157 -410.25157 -6.5389586 -15.025721 -15.440419 10.849264 -410.25157 0 726200 -410.25158 -410.25158 1.9001111 -0.023528148 0.18075699 5.5431044 -410.25158 0 726300 -410.25158 -410.25158 1.0183608 1.6225135 0.991449 0.44111983 -410.25158 0 726400 -410.25158 -410.25158 0.14121219 0.5381678 0.12184914 -0.23638036 -410.25158 0 726500 -410.25158 -410.25158 -0.11542954 -0.16779219 -0.17506521 -0.0034312227 -410.25158 0 726600 -410.25158 -410.25158 -0.017619237 -0.021788166 -0.046973789 0.015904245 -410.25158 0 726694 -410.25158 -410.25158 -0.00043079033 -0.017118542 0.006522069 0.0093041017 -410.25158 0 Loop time of 1.03021 on 1 procs for 745 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.248092906 -410.251583341 -410.251583341 Force two-norm initial, final = 0.72158 1.7739e-05 Force max component initial, final = 0.666582 1.46635e-05 Final line search alpha, max atom move = 1 1.46635e-05 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80567 | 0.80567 | 0.80567 | 0.0 | 78.20 Neigh | 0.10743 | 0.10743 | 0.10743 | 0.0 | 10.43 Comm | 0.033049 | 0.033049 | 0.033049 | 0.0 | 3.21 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.08 Other | | 0.08307 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22800 ave 22800 max 22800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22800 Ave neighs/atom = 196.552 Neighbor list builds = 194 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 : 726694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726694 -410.1668 -410.1668 207.96802 -189.65609 -131.57585 945.13598 -410.1668 0 726700 -410.17036 -410.17036 -16.623722 11.548944 -60.512046 -0.90806324 -410.17036 0 726800 -410.17148 -410.17148 -11.616323 -0.41043689 -21.519811 -12.918722 -410.17148 0 726900 -410.17149 -410.17149 -0.7557188 -1.5793834 -1.3518523 0.66407926 -410.17149 0 727000 -410.17149 -410.17149 -0.88208463 -1.2269246 -0.34560452 -1.0737247 -410.17149 0 727100 -410.17149 -410.17149 -0.12730412 -0.088195145 -0.23909081 -0.054626401 -410.17149 0 727200 -410.17149 -410.17149 0.0017039836 -0.0041397492 0.0066169539 0.0026347462 -410.17149 0 727300 -410.17149 -410.17149 -0.0051550348 -0.0074227847 -0.0014177868 -0.006624533 -410.17149 0 727400 -410.17149 -410.17149 0.0017862587 0.0017828444 0.0018569423 0.0017189893 -410.17149 0 727500 -410.17149 -410.17149 6.2843893e-08 -1.0631533e-07 -9.223483e-08 3.8708184e-07 -410.17149 0 727600 -410.17149 -410.17149 3.9182602e-09 -6.9970506e-10 1.272714e-08 -2.7265441e-10 -410.17149 0 727610 -410.17149 -410.17149 -2.4527431e-09 -5.8150944e-09 -5.1784863e-09 3.6353515e-09 -410.17149 0 Loop time of 1.15518 on 1 procs for 916 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.166800959 -410.171489155 -410.171489155 Force two-norm initial, final = 0.879196 7.47923e-12 Force max component initial, final = 0.809499 4.98257e-12 Final line search alpha, max atom move = 1 4.98257e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98888 | 0.98888 | 0.98888 | 0.0 | 85.60 Neigh | 0.029556 | 0.029556 | 0.029556 | 0.0 | 2.56 Comm | 0.033238 | 0.033238 | 0.033238 | 0.0 | 2.88 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.02 Modify | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.09 Other | | 0.1023 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22760 ave 22760 max 22760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22760 Ave neighs/atom = 196.207 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 : 727610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727610 -410.08246 -410.08246 229.75973 -252.12575 -103.01261 1044.4175 -410.08246 0 727700 -410.08777 -410.08777 -20.86036 -27.835305 -1.0624248 -33.683352 -410.08777 0 727800 -410.08779 -410.08779 -0.70964143 -0.46496817 -2.5560715 0.89211538 -410.08779 0 727900 -410.08779 -410.08779 -0.032100608 -0.056743375 0.090712873 -0.13027132 -410.08779 0 728000 -410.08779 -410.08779 0.058923892 0.092871201 0.022620161 0.061280314 -410.08779 0 728100 -410.08779 -410.08779 0.0024374587 0.0024505035 0.0013746635 0.003487209 -410.08779 0 728200 -410.08779 -410.08779 -1.8719546e-07 2.1946511e-05 -2.6720083e-05 4.211986e-06 -410.08779 0 728300 -410.08779 -410.08779 -1.0357951e-07 -1.1332771e-07 -6.5938391e-08 -1.3147243e-07 -410.08779 0 728397 -410.08779 -410.08779 -3.7217716e-09 -4.0910254e-10 -1.4806129e-08 4.0499172e-09 -410.08779 0 Loop time of 0.972755 on 1 procs for 787 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.082455098 -410.087790436 -410.087790436 Force two-norm initial, final = 0.971666 1.75272e-11 Force max component initial, final = 0.894725 1.26868e-11 Final line search alpha, max atom move = 1 1.26868e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82087 | 0.82087 | 0.82087 | 0.0 | 84.39 Neigh | 0.038052 | 0.038052 | 0.038052 | 0.0 | 3.91 Comm | 0.028593 | 0.028593 | 0.028593 | 0.0 | 2.94 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.09 Other | | 0.08422 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22740 ave 22740 max 22740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22740 Ave neighs/atom = 196.034 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 : 728397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728397 -409.99902 -409.99902 198.06553 -346.11763 -92.67381 1032.988 -409.99902 0 728400 -410.00027 -410.00027 -599.31957 499.35185 -867.78131 -1429.5292 -410.00027 0 728500 -410.0041 -410.0041 6.8830048 18.72967 6.2050031 -4.2856591 -410.0041 0 728600 -410.00411 -410.00411 -0.24165973 -1.9452156 0.68698071 0.53325567 -410.00411 0 728700 -410.00411 -410.00411 0.25194496 0.72029811 0.19408407 -0.15854731 -410.00411 0 728800 -410.00411 -410.00411 0.16236549 0.08426651 0.26719544 0.13563451 -410.00411 0 728900 -410.00411 -410.00411 0.0076961508 0.01236144 0.0023549406 0.0083720717 -410.00411 0 729000 -410.00411 -410.00411 0.0049836412 0.010517394 -0.0011802555 0.005613785 -410.00411 0 729100 -410.00411 -410.00411 0.00036563968 0.0042468665 -0.0059884342 0.0028384868 -410.00411 0 729200 -410.00411 -410.00411 3.0744332e-08 -9.1942462e-07 9.5985788e-07 5.1799731e-08 -410.00411 0 729300 -410.00411 -410.00411 1.2824244e-08 7.5249885e-09 3.7201403e-09 2.7227602e-08 -410.00411 0 729400 -410.00411 -410.00411 -2.6956473e-09 -7.3999594e-10 -8.6525138e-09 1.3055678e-09 -410.00411 0 729437 -410.00411 -410.00411 2.3923938e-09 2.8431727e-09 1.903418e-09 2.4305907e-09 -410.00411 0 Loop time of 1.25554 on 1 procs for 1040 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.999023057 -410.004114494 -410.004114494 Force two-norm initial, final = 0.982023 3.98322e-12 Force max component initial, final = 0.885138 2.43741e-12 Final line search alpha, max atom move = 1 2.43741e-12 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0829 | 1.0829 | 1.0829 | 0.0 | 86.25 Neigh | 0.026243 | 0.026243 | 0.026243 | 0.0 | 2.09 Comm | 0.035556 | 0.035556 | 0.035556 | 0.0 | 2.83 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.02 Modify | 0.0012257 | 0.0012257 | 0.0012257 | 0.0 | 0.10 Other | | 0.1094 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22772 ave 22772 max 22772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22772 Ave neighs/atom = 196.31 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 : 729437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729437 -409.98263 -409.98263 45.339169 15.704302 -129.56816 249.88137 -409.98263 0 729500 -409.98293 -409.98293 0.84634299 3.583457 -1.9399712 0.89554317 -409.98293 0 729600 -409.98293 -409.98293 -0.87670268 -0.59916468 -0.84137609 -1.1895673 -409.98293 0 729700 -409.98293 -409.98293 -0.054169753 0.078493541 0.090783056 -0.33178586 -409.98293 0 729800 -409.98293 -409.98293 -0.02632144 0.037849348 -0.099185397 -0.017628273 -409.98293 0 729900 -409.98293 -409.98293 1.8959408e-05 0.00022577386 -0.00020063394 3.1738308e-05 -409.98293 0 730000 -409.98293 -409.98293 -1.5347557e-08 -1.3283093e-07 -4.5772241e-08 1.325605e-07 -409.98293 0 730053 -409.98293 -409.98293 8.4385416e-09 1.4847052e-08 -3.1104148e-09 1.3578988e-08 -409.98293 0 Loop time of 0.751076 on 1 procs for 616 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.982630518 -409.982933499 -409.982933499 Force two-norm initial, final = 0.25156 2.218e-11 Force max component initial, final = 0.214158 1.27249e-11 Final line search alpha, max atom move = 1 1.27249e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64711 | 0.64711 | 0.64711 | 0.0 | 86.16 Neigh | 0.015699 | 0.015699 | 0.015699 | 0.0 | 2.09 Comm | 0.021431 | 0.021431 | 0.021431 | 0.0 | 2.85 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.09 Other | | 0.06605 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22772 ave 22772 max 22772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22772 Ave neighs/atom = 196.31 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 : 730053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730053 -409.89595 -409.89595 136.51133 -426.39635 -132.34762 968.27798 -409.89595 0 730100 -409.90026 -409.90026 -1.6628274 -24.379864 16.204635 3.1867469 -409.90026 0 730200 -409.90046 -409.90046 0.023795195 -0.03787539 0.60413959 -0.49487861 -409.90046 0 730300 -409.90046 -409.90046 0.41363545 -0.19396116 0.85114349 0.58372401 -409.90046 0 730400 -409.90046 -409.90046 0.20365994 0.37558259 0.19967605 0.035721167 -409.90046 0 730500 -409.90046 -409.90046 0.0084911738 0.0073424324 -0.0086563084 0.026787397 -409.90046 0 730552 -409.90046 -409.90046 0.013425804 0.0038243176 0.017207987 0.019245106 -409.90046 0 Loop time of 0.683532 on 1 procs for 499 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.895952009 -409.900456557 -409.900456557 Force two-norm initial, final = 0.95582 2.671e-05 Force max component initial, final = 0.829894 1.64904e-05 Final line search alpha, max atom move = 1 1.64904e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56239 | 0.56239 | 0.56239 | 0.0 | 82.28 Neigh | 0.041846 | 0.041846 | 0.041846 | 0.0 | 6.12 Comm | 0.020569 | 0.020569 | 0.020569 | 0.0 | 3.01 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.01 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.08 Other | | 0.05806 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22996 ave 22996 max 22996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22996 Ave neighs/atom = 198.241 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 : 730552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730552 -409.8219 -409.8219 111.74855 -406.12805 -122.53044 863.90414 -409.8219 0 730600 -409.8254 -409.8254 -4.5557632 -14.208608 -9.8947736 10.436092 -409.8254 0 730700 -409.82549 -409.82549 -0.2561697 -0.30675758 -0.31907248 -0.14267904 -409.82549 0 730800 -409.82549 -409.82549 -0.1353596 -0.38366119 -0.092696066 0.070278462 -409.82549 0 730874 -409.82549 -409.82549 -0.033824576 -0.030425433 -0.026624865 -0.044423431 -409.82549 0 Loop time of 0.437373 on 1 procs for 322 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.821898161 -409.825491943 -409.825491943 Force two-norm initial, final = 0.862733 6.24199e-05 Force max component initial, final = 0.740555 3.80719e-05 Final line search alpha, max atom move = 1 3.80719e-05 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34718 | 0.34718 | 0.34718 | 0.0 | 79.38 Neigh | 0.040853 | 0.040853 | 0.040853 | 0.0 | 9.34 Comm | 0.013666 | 0.013666 | 0.013666 | 0.0 | 3.12 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.08 Other | | 0.03527 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22976 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 198.069 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 : 730874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730874 -409.75755 -409.75755 82.675348 -367.06071 -115.0575 730.14425 -409.75755 0 730900 -409.76002 -409.76002 -7.449809 -5.746283 -8.7996192 -7.8035247 -409.76002 0 731000 -409.76019 -409.76019 -2.6838535 -4.0876064 1.9115435 -5.8754976 -409.76019 0 731100 -409.76019 -409.76019 -0.12701567 -0.20534992 -0.15474256 -0.020954538 -409.76019 0 731200 -409.76019 -409.76019 -0.0090191667 -0.0082993491 -0.0050582637 -0.013699887 -409.76019 0 731300 -409.76019 -409.76019 -3.0464766e-05 -1.3076573e-05 -4.9804912e-05 -2.8512813e-05 -409.76019 0 731400 -409.76019 -409.76019 -9.7521797e-08 -1.0342321e-07 -1.117506e-07 -7.7391583e-08 -409.76019 0 731500 -409.76019 -409.76019 4.6218056e-09 1.7857669e-09 -1.253363e-09 1.3333013e-08 -409.76019 0 731523 -409.76019 -409.76019 9.296287e-10 -1.3498097e-09 2.1800769e-09 1.9586189e-09 -409.76019 0 Loop time of 0.819724 on 1 procs for 649 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.757553598 -409.760189721 -409.760189721 Force two-norm initial, final = 0.740231 3.76639e-12 Force max component initial, final = 0.625981 1.86924e-12 Final line search alpha, max atom move = 1 1.86924e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69536 | 0.69536 | 0.69536 | 0.0 | 84.83 Neigh | 0.029564 | 0.029564 | 0.029564 | 0.0 | 3.61 Comm | 0.02356 | 0.02356 | 0.02356 | 0.0 | 2.87 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.09 Other | | 0.07038 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22996 ave 22996 max 22996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22996 Ave neighs/atom = 198.241 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 : 731523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731523 -409.70427 -409.70427 66.891701 -302.65599 -99.48674 602.81783 -409.70427 0 731600 -409.70605 -409.70605 -4.5422846 -8.3026656 -0.90780531 -4.4163829 -409.70605 0 731700 -409.70607 -409.70607 1.6342109 1.4124316 1.4567772 2.0334238 -409.70607 0 731800 -409.70607 -409.70607 -0.8001346 -1.1353163 -1.4399211 0.17483363 -409.70607 0 731900 -409.70607 -409.70607 0.1082622 0.12099541 0.063446343 0.14034485 -409.70607 0 732000 -409.70607 -409.70607 0.0054461874 0.0024878568 0.0067666929 0.0070840124 -409.70607 0 732100 -409.70607 -409.70607 0.0001099175 0.00013389971 0.00010917648 8.6676322e-05 -409.70607 0 732154 -409.70607 -409.70607 1.0738396e-05 3.0816627e-05 8.4748229e-06 -7.076261e-06 -409.70607 0 Loop time of 0.809651 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 = -409.704273761 -409.706065552 -409.706065552 Force two-norm initial, final = 0.611686 3.31207e-08 Force max component initial, final = 0.516879 2.64304e-08 Final line search alpha, max atom move = 1 2.64304e-08 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67932 | 0.67932 | 0.67932 | 0.0 | 83.90 Neigh | 0.037236 | 0.037236 | 0.037236 | 0.0 | 4.60 Comm | 0.023836 | 0.023836 | 0.023836 | 0.0 | 2.94 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.09 Other | | 0.06841 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22992 ave 22992 max 22992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22992 Ave neighs/atom = 198.207 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 : 732154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732154 -409.66285 -409.66285 54.083446 -227.2495 -82.176251 471.67608 -409.66285 0 732200 -409.66391 -409.66391 -1.3317382 -2.8960422 0.326387 -1.4255594 -409.66391 0 732300 -409.66393 -409.66393 -2.3582874 -1.7702069 -3.709563 -1.5950924 -409.66393 0 732400 -409.66393 -409.66393 0.10943942 -2.0985011 -0.073496215 2.5003156 -409.66393 0 732500 -409.66393 -409.66393 0.65836021 0.41698366 1.1326374 0.42545957 -409.66393 0 732600 -409.66393 -409.66393 -0.03001958 -0.040410671 -0.024640882 -0.025007186 -409.66393 0 732700 -409.66393 -409.66393 0.033482662 0.021280171 0.031783758 0.047384057 -409.66393 0 732712 -409.66393 -409.66393 0.002058314 0.00042646645 0.0090921861 -0.0033437105 -409.66393 0 Loop time of 0.727958 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 = -409.66284622 -409.663932259 -409.663932259 Force two-norm initial, final = 0.475532 1.25298e-05 Force max component initial, final = 0.404473 7.79732e-06 Final line search alpha, max atom move = 1 7.79732e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61729 | 0.61729 | 0.61729 | 0.0 | 84.80 Neigh | 0.02614 | 0.02614 | 0.02614 | 0.0 | 3.59 Comm | 0.02079 | 0.02079 | 0.02079 | 0.0 | 2.86 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.09 Other | | 0.06299 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23012 ave 23012 max 23012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23012 Ave neighs/atom = 198.379 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 : 732712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732712 -409.63376 -409.63376 38.223143 -149.27087 -67.001095 330.94139 -409.63376 0 732800 -409.63429 -409.63429 -0.46398431 0.087960409 -0.62950102 -0.8504123 -409.63429 0 732900 -409.63429 -409.63429 -0.0022796848 0.072039603 -1.1041452 1.0252665 -409.63429 0 733000 -409.63429 -409.63429 0.051446337 0.060311819 0.00062416814 0.093403024 -409.63429 0 733100 -409.63429 -409.63429 -0.0046977425 0.056481459 -0.068506385 -0.0020683012 -409.63429 0 733129 -409.63429 -409.63429 0.0017554098 0.0029758011 0.003711346 -0.0014209175 -409.63429 0 Loop time of 0.503202 on 1 procs for 417 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.633755054 -409.63429124 -409.63429124 Force two-norm initial, final = 0.331497 5.67396e-06 Force max component initial, final = 0.283812 3.183e-06 Final line search alpha, max atom move = 1 3.183e-06 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43219 | 0.43219 | 0.43219 | 0.0 | 85.89 Neigh | 0.013688 | 0.013688 | 0.013688 | 0.0 | 2.72 Comm | 0.014262 | 0.014262 | 0.014262 | 0.0 | 2.83 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.08 Other | | 0.04255 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23020 ave 23020 max 23020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23020 Ave neighs/atom = 198.448 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 : 733129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733129 -409.61727 -409.61727 20.848233 -69.651557 -53.244031 185.44029 -409.61727 0 733200 -409.61744 -409.61744 4.984236 0.92897951 6.759026 7.2647024 -409.61744 0 733300 -409.61745 -409.61745 2.5926932 2.2068917 0.65502631 4.9161615 -409.61745 0 733400 -409.61745 -409.61745 0.51571859 0.62668807 0.872058 0.048409696 -409.61745 0 733500 -409.61745 -409.61745 0.2413654 -1.0750075 1.1552333 0.64387038 -409.61745 0 733600 -409.61745 -409.61745 0.0033922421 -0.035224633 0.040153695 0.0052476648 -409.61745 0 733700 -409.61745 -409.61745 -0.0019741161 -0.0034269675 -0.0017209685 -0.00077441239 -409.61745 0 733800 -409.61745 -409.61745 -1.9271942e-06 -2.345052e-05 -4.5908394e-06 2.2259776e-05 -409.61745 0 733900 -409.61745 -409.61745 2.7932879e-08 -2.9712811e-08 9.1021371e-08 2.2490075e-08 -409.61745 0 733931 -409.61745 -409.61745 -9.9291305e-08 -1.4596796e-07 -3.2772665e-08 -1.1913329e-07 -409.61745 0 Loop time of 0.979545 on 1 procs for 802 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.61727145 -409.617445625 -409.617445625 Force two-norm initial, final = 0.184619 1.65312e-10 Force max component initial, final = 0.15904 1.25195e-10 Final line search alpha, max atom move = 1 1.25195e-10 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85736 | 0.85736 | 0.85736 | 0.0 | 87.53 Neigh | 0.0076413 | 0.0076413 | 0.0076413 | 0.0 | 0.78 Comm | 0.027288 | 0.027288 | 0.027288 | 0.0 | 2.79 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.02 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.09 Other | | 0.08616 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23008 ave 23008 max 23008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23008 Ave neighs/atom = 198.345 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 : 733931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733931 -409.61355 -409.61355 3.2086205 10.863246 -40.275123 39.037739 -409.61355 0 734000 -409.61356 -409.61356 0.7082609 2.3359252 -0.23585068 0.024708222 -409.61356 0 734100 -409.61356 -409.61356 0.083514521 0.0087439648 0.15331872 0.08848088 -409.61356 0 734200 -409.61356 -409.61356 0.0082163406 0.0063385024 0.0067170158 0.011593504 -409.61356 0 734300 -409.61356 -409.61356 1.046032e-05 2.5720505e-05 0.00010787535 -0.0001022149 -409.61356 0 734400 -409.61356 -409.61356 7.5834686e-08 7.0582744e-08 6.7289129e-08 8.9632185e-08 -409.61356 0 734500 -409.61356 -409.61356 6.5526196e-09 3.2224199e-09 8.2555484e-09 8.1798905e-09 -409.61356 0 734600 -409.61356 -409.61356 3.6050998e-09 2.1123469e-09 4.4456787e-09 4.2572738e-09 -409.61356 0 734633 -409.61356 -409.61356 -3.6900188e-09 -3.6471126e-09 -3.6243729e-09 -3.798571e-09 -409.61356 0 Loop time of 0.858069 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 = -409.613547225 -409.613562271 -409.613562271 Force two-norm initial, final = 0.0517178 7.1152e-12 Force max component initial, final = 0.0345425 3.25786e-12 Final line search alpha, max atom move = 1 3.25786e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75412 | 0.75412 | 0.75412 | 0.0 | 87.89 Neigh | 0.0026298 | 0.0026298 | 0.0026298 | 0.0 | 0.31 Comm | 0.023494 | 0.023494 | 0.023494 | 0.0 | 2.74 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.09 Other | | 0.07687 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23008 ave 23008 max 23008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23008 Ave neighs/atom = 198.345 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734633 -409.62264 -409.62264 -13.594059 91.711601 -27.542338 -104.95144 -409.62264 0 734700 -409.6227 -409.6227 -0.33850688 -0.1564129 -0.67993469 -0.17917305 -409.6227 0 734800 -409.6227 -409.6227 0.43666523 0.6067782 1.1626346 -0.45941714 -409.6227 0 734900 -409.6227 -409.6227 0.16430141 0.28229255 0.020945351 0.18966632 -409.6227 0 735000 -409.6227 -409.6227 -0.095626884 -0.32252046 -0.24354729 0.2791871 -409.6227 0 735100 -409.6227 -409.6227 -0.0045969089 -0.032539265 0.013072132 0.0056764061 -409.6227 0 735200 -409.6227 -409.6227 -0.0005846482 -0.00029739845 -0.00081707105 -0.00063947509 -409.6227 0 735235 -409.6227 -409.6227 0.00027025201 0.00054608758 2.5417995e-05 0.00023925044 -409.6227 0 Loop time of 0.741178 on 1 procs for 602 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.622643013 -409.622704754 -409.622704754 Force two-norm initial, final = 0.126021 5.20958e-07 Force max component initial, final = 0.0900136 4.68324e-07 Final line search alpha, max atom move = 1 4.68324e-07 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64778 | 0.64778 | 0.64778 | 0.0 | 87.40 Neigh | 0.0077741 | 0.0077741 | 0.0077741 | 0.0 | 1.05 Comm | 0.020193 | 0.020193 | 0.020193 | 0.0 | 2.72 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.09 Other | | 0.06467 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22976 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 198.069 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 : 735235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735235 -409.64453 -409.64453 -28.508786 172.43476 -14.522755 -243.43837 -409.64453 0 735300 -409.64484 -409.64484 -4.9151272 -19.355803 -5.2698972 9.8803187 -409.64484 0 735400 -409.64484 -409.64484 -3.1628264 -3.5459997 -3.4951271 -2.4473523 -409.64484 0 735500 -409.64484 -409.64484 0.6265047 0.4051458 0.49826182 0.97610649 -409.64484 0 735600 -409.64484 -409.64484 0.0013230441 -0.021857257 0.084583291 -0.058756901 -409.64484 0 735700 -409.64484 -409.64484 -0.015408802 -0.020583584 -0.023054722 -0.0025881006 -409.64484 0 735800 -409.64484 -409.64484 -0.0016486689 -0.0024896961 -0.0016996655 -0.0007566451 -409.64484 0 735876 -409.64484 -409.64484 -0.00025745451 -0.0011401844 0.00031659192 5.1228933e-05 -409.64484 0 Loop time of 0.807225 on 1 procs for 641 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.644533428 -409.644840824 -409.644840824 Force two-norm initial, final = 0.266088 1.02401e-06 Force max component initial, final = 0.208786 9.77732e-07 Final line search alpha, max atom move = 1 9.77732e-07 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68798 | 0.68798 | 0.68798 | 0.0 | 85.23 Neigh | 0.027075 | 0.027075 | 0.027075 | 0.0 | 3.35 Comm | 0.022928 | 0.022928 | 0.022928 | 0.0 | 2.84 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.09 Other | | 0.06839 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22980 ave 22980 max 22980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22980 Ave neighs/atom = 198.103 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 : 735876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735876 -409.67909 -409.67909 -40.432646 252.641 -0.67164725 -373.26729 -409.67909 0 735900 -409.67976 -409.67976 -27.686049 -25.231723 -36.937566 -20.888858 -409.67976 0 736000 -409.67982 -409.67982 -13.414782 -18.500179 -17.28852 -4.4556475 -409.67982 0 736100 -409.67982 -409.67982 -0.56442836 -2.3562289 -1.8036022 2.4665461 -409.67982 0 736200 -409.67983 -409.67983 0.40145905 0.68193722 0.66916085 -0.14672092 -409.67983 0 736300 -409.67983 -409.67983 -0.30535921 -0.43516683 -0.42002709 -0.060883722 -409.67983 0 736400 -409.67983 -409.67983 -0.0068137248 -0.014745354 -0.0061000336 0.00040421285 -409.67983 0 736500 -409.67983 -409.67983 -0.0052435818 0.00016686614 -0.0055440344 -0.010353577 -409.67983 0 736600 -409.67983 -409.67983 6.7597748e-06 -0.00027869629 0.00022693547 7.2040138e-05 -409.67983 0 736700 -409.67983 -409.67983 -1.4981066e-07 -3.234846e-08 -3.4608522e-07 -7.0998302e-08 -409.67983 0 736783 -409.67983 -409.67983 -2.6754974e-09 -6.0953979e-09 -4.2593323e-11 -1.8885009e-09 -409.67983 0 Loop time of 1.25221 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 = -409.67909008 -409.679825301 -409.679825301 Force two-norm initial, final = 0.402157 7.77628e-12 Force max component initial, final = 0.32012 5.22634e-12 Final line search alpha, max atom move = 1 5.22634e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98361 | 0.98361 | 0.98361 | 0.0 | 78.55 Neigh | 0.12846 | 0.12846 | 0.12846 | 0.0 | 10.26 Comm | 0.039344 | 0.039344 | 0.039344 | 0.0 | 3.14 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.0010161 | 0.0010161 | 0.0010161 | 0.0 | 0.08 Other | | 0.09958 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22988 ave 22988 max 22988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22988 Ave neighs/atom = 198.172 Neighbor list builds = 222 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736783 -409.72604 -409.72604 -48.111709 331.97613 14.611558 -490.92281 -409.72604 0 736800 -409.72721 -409.72721 -15.09199 -78.662074 4.2237566 29.162347 -409.72721 0 736900 -409.72734 -409.72734 0.82839743 4.430488 5.7173186 -7.6626142 -409.72734 0 737000 -409.72735 -409.72735 12.919896 16.014515 16.747222 5.9979524 -409.72735 0 737100 -409.72736 -409.72736 2.2929625 3.9452174 4.2110345 -1.2773645 -409.72736 0 737200 -409.72736 -409.72736 -0.60744133 0.15216242 0.18433332 -2.1588197 -409.72736 0 737300 -409.72736 -409.72736 -0.028959343 0.0025663945 -0.059628513 -0.02981591 -409.72736 0 737317 -409.72736 -409.72736 -0.0034240004 0.0010168664 -0.01201538 0.00072651227 -409.72736 0 Loop time of 0.777583 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 = -409.726040475 -409.727356546 -409.727356546 Force two-norm initial, final = 0.529356 1.18961e-05 Force max component initial, final = 0.420996 1.03038e-05 Final line search alpha, max atom move = 1 1.03038e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56408 | 0.56408 | 0.56408 | 0.0 | 72.54 Neigh | 0.12931 | 0.12931 | 0.12931 | 0.0 | 16.63 Comm | 0.02687 | 0.02687 | 0.02687 | 0.0 | 3.46 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.08 Other | | 0.05661 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22976 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 198.069 Neighbor list builds = 254 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737317 -409.7849 -409.7849 -53.36197 405.63697 31.402276 -597.12515 -409.7849 0 737400 -409.78686 -409.78686 -15.791573 -0.50440636 -4.6469456 -42.223368 -409.78686 0 737500 -409.7869 -409.7869 -4.8113174 -2.3367458 -0.057572042 -12.039634 -409.7869 0 737600 -409.7869 -409.7869 -0.11126194 -1.6811984 -1.4924693 2.8398819 -409.7869 0 737700 -409.7869 -409.7869 0.3361691 0.18741007 0.5490316 0.27206564 -409.7869 0 737800 -409.7869 -409.7869 0.083201034 0.038503583 0.15631914 0.054780378 -409.7869 0 737900 -409.7869 -409.7869 0.18726172 0.1581545 0.37314122 0.030489442 -409.7869 0 737907 -409.7869 -409.7869 -0.033377019 -0.016461121 -0.035804236 -0.047865701 -409.7869 0 Loop time of 0.890622 on 1 procs for 590 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.784896913 -409.786902074 -409.786902074 Force two-norm initial, final = 0.64553 6.74679e-05 Force max component initial, final = 0.512028 4.10515e-05 Final line search alpha, max atom move = 1 4.10515e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64891 | 0.64891 | 0.64891 | 0.0 | 72.86 Neigh | 0.14493 | 0.14493 | 0.14493 | 0.0 | 16.27 Comm | 0.030164 | 0.030164 | 0.030164 | 0.0 | 3.39 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.07 Other | | 0.06582 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22984 ave 22984 max 22984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22984 Ave neighs/atom = 198.138 Neighbor list builds = 244 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737907 -409.85441 -409.85441 -85.102917 430.48469 44.925284 -730.71872 -409.85441 0 738000 -409.85732 -409.85732 -8.9306406 5.9011866 -16.060144 -16.632964 -409.85732 0 738100 -409.85732 -409.85732 -2.3334658 -1.8043863 -2.7508222 -2.4451889 -409.85732 0 738200 -409.85732 -409.85732 0.019777432 0.034872189 -0.0094711304 0.033931238 -409.85732 0 738295 -409.85732 -409.85732 -0.10591442 -0.17736752 -0.084527291 -0.055848445 -409.85732 0 Loop time of 0.494804 on 1 procs for 388 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.854408595 -409.857323697 -409.857323697 Force two-norm initial, final = 0.758844 0.000179103 Force max component initial, final = 0.626522 0.000152012 Final line search alpha, max atom move = 1 0.000152012 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40858 | 0.40858 | 0.40858 | 0.0 | 82.57 Neigh | 0.030124 | 0.030124 | 0.030124 | 0.0 | 6.09 Comm | 0.014765 | 0.014765 | 0.014765 | 0.0 | 2.98 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.08 Other | | 0.04084 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22780 ave 22780 max 22780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22780 Ave neighs/atom = 196.379 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 : 738295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738295 -409.93294 -409.93294 -108.24256 449.86421 62.187602 -836.7795 -409.93294 0 738300 -409.93571 -409.93571 -260.1454 -46.053322 -223.13844 -511.24443 -409.93571 0 738400 -409.93664 -409.93664 12.445015 -6.1708007 -0.82780652 44.333651 -409.93664 0 738500 -409.9367 -409.9367 4.8897098 -2.4928713 -1.0748347 18.236835 -409.9367 0 738600 -409.93671 -409.93671 -1.1453802 -1.9729431 -2.5764066 1.113209 -409.93671 0 738700 -409.93671 -409.93671 0.19163578 0.2053919 0.45155552 -0.082040091 -409.93671 0 738800 -409.93671 -409.93671 0.098031911 0.2050168 0.053852921 0.03522601 -409.93671 0 738900 -409.93671 -409.93671 0.00015265356 -0.084805602 0.0088630802 0.076400483 -409.93671 0 739000 -409.93671 -409.93671 -0.0056267896 -0.004823827 -0.0053484353 -0.0067081064 -409.93671 0 739100 -409.93671 -409.93671 4.2603975e-05 1.2402481e-05 6.6175322e-05 4.9234122e-05 -409.93671 0 739200 -409.93671 -409.93671 -7.3599082e-09 -5.4555458e-08 -6.5385345e-08 9.7861078e-08 -409.93671 0 739300 -409.93671 -409.93671 4.231811e-09 4.3420974e-09 4.2586988e-09 4.0946367e-09 -409.93671 0 739400 -409.93671 -409.93671 -7.8809033e-09 -4.0914453e-09 -1.1034693e-08 -8.5165719e-09 -409.93671 0 739421 -409.93671 -409.93671 -2.7626333e-09 -3.9456199e-09 -3.6063888e-09 -7.3589129e-10 -409.93671 0 Loop time of 1.57751 on 1 procs for 1126 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.932936078 -409.936707339 -409.936707339 Force two-norm initial, final = 0.850756 5.12735e-12 Force max component initial, final = 0.717364 3.38094e-12 Final line search alpha, max atom move = 1 3.38094e-12 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2257 | 1.2257 | 1.2257 | 0.0 | 77.70 Neigh | 0.17595 | 0.17595 | 0.17595 | 0.0 | 11.15 Comm | 0.050293 | 0.050293 | 0.050293 | 0.0 | 3.19 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.02 Modify | 0.001267 | 0.001267 | 0.001267 | 0.0 | 0.08 Other | | 0.1241 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22769 ave 22769 max 22769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22769 Ave neighs/atom = 196.284 Neighbor list builds = 316 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739421 -410.01781 -410.01781 -183.4169 356.08153 69.837432 -976.16967 -410.01781 0 739500 -410.02257 -410.02257 -20.968548 -28.616439 -27.086233 -7.2029713 -410.02257 0 739600 -410.02262 -410.02262 -2.0990993 -7.2354131 1.5817198 -0.64360453 -410.02262 0 739700 -410.02263 -410.02263 -1.1507127 1.5637059 -2.1433693 -2.8724747 -410.02263 0 739800 -410.02263 -410.02263 1.1537023 -0.27649454 1.771836 1.9657654 -410.02263 0 739900 -410.02263 -410.02263 0.23501575 0.20744816 0.51126726 -0.013668148 -410.02263 0 740000 -410.02263 -410.02263 0.45774451 0.37425326 1.1491762 -0.15019593 -410.02263 0 740100 -410.02263 -410.02263 0.010167108 0.036240597 -0.017700611 0.011961337 -410.02263 0 740200 -410.02263 -410.02263 -0.00054781355 -0.00058998737 -0.0004798781 -0.0005735752 -410.02263 0 740300 -410.02263 -410.02263 8.963525e-06 8.4831614e-06 9.238411e-06 9.1690027e-06 -410.02263 0 740400 -410.02263 -410.02263 -4.944701e-07 -3.3081473e-07 -8.9047497e-07 -2.6212059e-07 -410.02263 0 740458 -410.02263 -410.02263 -6.4869064e-08 -5.0169239e-08 -3.2217662e-07 1.7773867e-07 -410.02263 0 Loop time of 1.35079 on 1 procs for 1037 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.017814387 -410.022626189 -410.022626189 Force two-norm initial, final = 0.931239 3.28175e-10 Force max component initial, final = 0.836737 2.76113e-10 Final line search alpha, max atom move = 1 2.76113e-10 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1204 | 1.1204 | 1.1204 | 0.0 | 82.94 Neigh | 0.075745 | 0.075745 | 0.075745 | 0.0 | 5.61 Comm | 0.039886 | 0.039886 | 0.039886 | 0.0 | 2.95 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.02 Modify | 0.0011244 | 0.0011244 | 0.0011244 | 0.0 | 0.08 Other | | 0.1134 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22777 ave 22777 max 22777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22777 Ave neighs/atom = 196.353 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 : 740458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740458 -410.10638 -410.10638 -267.15951 212.6847 77.568563 -1091.7318 -410.10638 0 740500 -410.11194 -410.11194 -75.498565 -45.942898 -24.339176 -156.21362 -410.11194 0 740600 -410.11213 -410.11213 -6.0068206 -9.6039004 -2.1295463 -6.2870151 -410.11213 0 740700 -410.11213 -410.11213 -0.11668335 1.8053709 -1.6281536 -0.52726732 -410.11213 0 740800 -410.11213 -410.11213 -0.14642829 -0.1095089 -0.11921252 -0.21056346 -410.11213 0 740900 -410.11213 -410.11213 0.14321664 0.056265989 0.35839756 0.014986375 -410.11213 0 741000 -410.11213 -410.11213 0.047107321 0.058910165 0.16712579 -0.08471399 -410.11213 0 741068 -410.11213 -410.11213 0.021709393 0.029297071 -0.0073476375 0.043178744 -410.11213 0 Loop time of 0.804383 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 = -410.106383251 -410.11213104 -410.11213104 Force two-norm initial, final = 0.996543 4.60648e-05 Force max component initial, final = 0.935594 3.70112e-05 Final line search alpha, max atom move = 1 3.70112e-05 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67012 | 0.67012 | 0.67012 | 0.0 | 83.31 Neigh | 0.042979 | 0.042979 | 0.042979 | 0.0 | 5.34 Comm | 0.023472 | 0.023472 | 0.023472 | 0.0 | 2.92 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.09 Other | | 0.06698 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22792 ave 22792 max 22792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22792 Ave neighs/atom = 196.483 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 : 741068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741068 -410.1967 -410.1967 -348.49623 19.888732 102.36802 -1167.7455 -410.1967 0 741100 -410.20251 -410.20251 -15.669192 18.654925 0.6290739 -66.291573 -410.20251 0 741200 -410.203 -410.203 9.5555947 9.5667473 20.709705 -1.6096683 -410.203 0 741300 -410.20301 -410.20301 -1.4332374 -0.79499618 -0.41708657 -3.0876296 -410.20301 0 741400 -410.20301 -410.20301 0.26527722 0.14418018 0.32842647 0.323225 -410.20301 0 741500 -410.20301 -410.20301 -0.23193701 -0.073552094 -0.24981827 -0.37244065 -410.20301 0 741600 -410.20301 -410.20301 -0.0056894597 -0.0051752019 -0.0082065585 -0.0036866187 -410.20301 0 741700 -410.20301 -410.20301 0.00027613586 0.00092481159 0.00099675895 -0.001093163 -410.20301 0 741704 -410.20301 -410.20301 -0.0010637865 -0.00073673929 -0.0014222036 -0.0010324166 -410.20301 0 Loop time of 0.863604 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 = -410.196700587 -410.203010431 -410.203010431 Force two-norm initial, final = 1.04569 1.63358e-06 Force max component initial, final = 1.00045 1.21795e-06 Final line search alpha, max atom move = 1 1.21795e-06 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69392 | 0.69392 | 0.69392 | 0.0 | 80.35 Neigh | 0.072651 | 0.072651 | 0.072651 | 0.0 | 8.41 Comm | 0.02668 | 0.02668 | 0.02668 | 0.0 | 3.09 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.08 Other | | 0.06949 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22808 ave 22808 max 22808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22808 Ave neighs/atom = 196.621 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 : 741704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741704 -410.28583 -410.28583 -375.0036 -125.50111 130.87846 -1130.3882 -410.28583 0 741800 -410.29165 -410.29165 23.830684 29.803975 9.5676887 32.120388 -410.29165 0 741900 -410.29166 -410.29166 -2.5805554 -1.6715485 -2.8761042 -3.1940135 -410.29166 0 742000 -410.29166 -410.29166 -3.2794048 -2.626739 -3.2527364 -3.9587389 -410.29166 0 742100 -410.29167 -410.29167 1.5242783 0.070574462 1.4766263 3.0256341 -410.29167 0 742200 -410.29167 -410.29167 0.081672178 0.086159193 0.10738396 0.051473381 -410.29167 0 742300 -410.29167 -410.29167 0.0095436926 0.0064791483 -0.029573409 0.051725338 -410.29167 0 742400 -410.29167 -410.29167 -0.0033306191 -0.0019580025 -0.0030583384 -0.0049755164 -410.29167 0 742500 -410.29167 -410.29167 1.3250878e-05 5.6966938e-05 -6.7637245e-05 5.042294e-05 -410.29167 0 742600 -410.29167 -410.29167 -1.768979e-06 -9.0112688e-07 -2.7895734e-06 -1.6162368e-06 -410.29167 0 742700 -410.29167 -410.29167 5.7691851e-08 1.2460509e-07 -2.0329307e-08 6.8799765e-08 -410.29167 0 742738 -410.29167 -410.29167 -3.6731747e-09 -2.4703657e-09 -5.8451369e-09 -2.7040214e-09 -410.29167 0 Loop time of 1.31999 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 = -410.285828066 -410.291667396 -410.291667396 Force two-norm initial, final = 1.01971 7.06423e-12 Force max component initial, final = 0.968106 5.00372e-12 Final line search alpha, max atom move = 1 5.00372e-12 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1283 | 1.1283 | 1.1283 | 0.0 | 85.48 Neigh | 0.040004 | 0.040004 | 0.040004 | 0.0 | 3.03 Comm | 0.037388 | 0.037388 | 0.037388 | 0.0 | 2.83 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.02 Modify | 0.0011404 | 0.0011404 | 0.0011404 | 0.0 | 0.09 Other | | 0.1129 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22820 ave 22820 max 22820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22820 Ave neighs/atom = 196.724 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742738 -410.36716 -410.36716 -370.2524 -255.17308 125.28938 -980.87349 -410.36716 0 742800 -410.37145 -410.37145 2.8384714 16.121241 32.112938 -39.718765 -410.37145 0 742900 -410.3716 -410.3716 -7.1913287 0.071581185 -1.1725007 -20.473067 -410.3716 0 743000 -410.37161 -410.37161 -0.37620562 -1.8234084 -1.5918526 2.2866441 -410.37161 0 743100 -410.37161 -410.37161 -0.98918684 0.40803697 -1.8924736 -1.4831238 -410.37161 0 743200 -410.37161 -410.37161 0.29801879 0.41232739 0.18447605 0.29725294 -410.37161 0 743300 -410.37161 -410.37161 0.12785649 0.10695468 0.26815906 0.0084557167 -410.37161 0 743400 -410.37161 -410.37161 0.061230664 0.11979106 -0.018484616 0.082385548 -410.37161 0 743500 -410.37161 -410.37161 0.0023073989 -0.0025300168 0.011813321 -0.0023611072 -410.37161 0 743600 -410.37161 -410.37161 0.0062520175 0.0054690135 0.010712057 0.0025749821 -410.37161 0 743700 -410.37161 -410.37161 0.0093761147 0.0041892959 0.010710186 0.013228862 -410.37161 0 743800 -410.37161 -410.37161 -0.0017293248 -0.0018044738 -0.0015784762 -0.0018050245 -410.37161 0 743900 -410.37161 -410.37161 -2.7128438e-05 -0.00016397778 0.00015456877 -7.1976301e-05 -410.37161 0 744000 -410.37161 -410.37161 -2.8196454e-07 -2.066297e-06 -1.5208912e-06 2.7412945e-06 -410.37161 0 744072 -410.37161 -410.37161 -2.9998745e-07 -9.5988095e-08 -5.7326555e-07 -2.3070872e-07 -410.37161 0 Loop time of 1.74862 on 1 procs for 1334 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.367164195 -410.371612418 -410.371612418 Force two-norm initial, final = 0.909195 8.39737e-10 Force max component initial, final = 0.839773 4.90586e-10 Final line search alpha, max atom move = 1 4.90586e-10 Iterations, force evaluations = 1334 2668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3986 | 1.3986 | 1.3986 | 0.0 | 79.98 Neigh | 0.1552 | 0.1552 | 0.1552 | 0.0 | 8.88 Comm | 0.054153 | 0.054153 | 0.054153 | 0.0 | 3.10 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.02 Modify | 0.0014448 | 0.0014448 | 0.0014448 | 0.0 | 0.08 Other | | 0.1389 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22824 ave 22824 max 22824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22824 Ave neighs/atom = 196.759 Neighbor list builds = 290 Dangerous builds = 234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744072 -410.43198 -410.43198 -284.2129 -281.35055 175.24599 -746.53415 -410.43198 0 744100 -410.4344 -410.4344 65.597898 -0.13744254 79.456203 117.47493 -410.4344 0 744200 -410.43455 -410.43455 2.947379 14.040666 13.130451 -18.328979 -410.43455 0 744300 -410.43459 -410.43459 7.773733 10.089691 9.6540347 3.5774728 -410.43459 0 744400 -410.4346 -410.4346 -1.2507953 -0.24298756 -1.9553899 -1.5540084 -410.4346 0 744500 -410.4346 -410.4346 -0.70289806 -1.3982833 -0.12113609 -0.58927477 -410.4346 0 744600 -410.4346 -410.4346 -0.18379998 -0.0013581559 -0.10764085 -0.44240095 -410.4346 0 744700 -410.4346 -410.4346 -0.084203864 -0.028448905 -0.14840778 -0.075754908 -410.4346 0 744800 -410.4346 -410.4346 -0.11772559 -0.16051623 -0.19652848 0.0038679419 -410.4346 0 744900 -410.4346 -410.4346 -0.019595056 0.03655967 -0.056300038 -0.039044801 -410.4346 0 745000 -410.4346 -410.4346 0.017496972 0.012241995 0.030493955 0.0097549665 -410.4346 0 745028 -410.4346 -410.4346 0.0041910381 0.0064749294 -0.01136134 0.017459525 -410.4346 0 Loop time of 1.33137 on 1 procs for 956 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.431983961 -410.434596935 -410.434596935 Force two-norm initial, final = 0.725279 2.42661e-05 Force max component initial, final = 0.638962 1.49454e-05 Final line search alpha, max atom move = 1 1.49454e-05 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0291 | 1.0291 | 1.0291 | 0.0 | 77.30 Neigh | 0.15474 | 0.15474 | 0.15474 | 0.0 | 11.62 Comm | 0.042657 | 0.042657 | 0.042657 | 0.0 | 3.20 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.02 Modify | 0.0010738 | 0.0010738 | 0.0010738 | 0.0 | 0.08 Other | | 0.1036 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22836 ave 22836 max 22836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22836 Ave neighs/atom = 196.862 Neighbor list builds = 280 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745028 -410.47359 -410.47359 -173.04867 -296.83315 239.63048 -461.94333 -410.47359 0 745100 -410.47462 -410.47462 -5.2184819 -7.8423282 -7.5471264 -0.2659911 -410.47462 0 745200 -410.47463 -410.47463 1.5613082 4.9839578 5.1369821 -5.4370152 -410.47463 0 745300 -410.47463 -410.47463 -3.5987835 -0.69620287 -4.8121509 -5.2879969 -410.47463 0 745400 -410.47463 -410.47463 0.16184319 0.36816084 0.061368362 0.05600037 -410.47463 0 745498 -410.47463 -410.47463 -0.027230224 -0.022196145 -0.024884109 -0.034610418 -410.47463 0 Loop time of 0.674734 on 1 procs for 470 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.473586754 -410.474631073 -410.474631073 Force two-norm initial, final = 0.526734 4.86362e-05 Force max component initial, final = 0.395301 2.96198e-05 Final line search alpha, max atom move = 1 2.96198e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52398 | 0.52398 | 0.52398 | 0.0 | 77.66 Neigh | 0.075102 | 0.075102 | 0.075102 | 0.0 | 11.13 Comm | 0.02142 | 0.02142 | 0.02142 | 0.0 | 3.17 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.08 Other | | 0.05363 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22844 ave 22844 max 22844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22844 Ave neighs/atom = 196.931 Neighbor list builds = 132 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745498 -410.4893 -410.4893 -58.899125 -309.92511 296.1849 -162.95716 -410.4893 0 745500 -410.48937 -410.48937 -19.766603 0.63220073 -92.14062 32.20861 -410.48937 0 745600 -410.4895 -410.4895 -17.352056 -15.202416 -16.696615 -20.157137 -410.4895 0 745700 -410.4895 -410.4895 -1.7956708 -1.2908908 -0.80471716 -3.2914044 -410.4895 0 745800 -410.4895 -410.4895 -3.1834494 -2.4153395 -1.8322988 -5.3027098 -410.4895 0 745900 -410.4895 -410.4895 1.289778 0.81049972 0.26172793 2.7971063 -410.4895 0 746000 -410.4895 -410.4895 0.34365636 0.20609579 0.014777967 0.81009531 -410.4895 0 746100 -410.4895 -410.4895 0.94853541 0.68448904 0.42199405 1.7391231 -410.4895 0 746200 -410.4895 -410.4895 0.26039535 0.21386606 0.2017689 0.36555109 -410.4895 0 746300 -410.4895 -410.4895 0.012849792 -0.0079460206 -0.057657842 0.10415324 -410.4895 0 746400 -410.4895 -410.4895 0.0066461437 0.014067033 0.0034904183 0.0023809796 -410.4895 0 746500 -410.4895 -410.4895 -0.0004326072 0.0014594851 -0.0016542182 -0.0011030886 -410.4895 0 746600 -410.4895 -410.4895 -9.9696898e-06 -1.2376244e-05 -1.0378899e-05 -7.1539261e-06 -410.4895 0 746650 -410.4895 -410.4895 -2.0114085e-05 -3.4865139e-05 -5.3831648e-05 2.8354533e-05 -410.4895 0 Loop time of 1.42378 on 1 procs for 1152 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.489303828 -410.489504614 -410.489504614 Force two-norm initial, final = 0.395042 6.02158e-08 Force max component initial, final = 0.265184 4.60476e-08 Final line search alpha, max atom move = 1 4.60476e-08 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2125 | 1.2125 | 1.2125 | 0.0 | 85.16 Neigh | 0.048691 | 0.048691 | 0.048691 | 0.0 | 3.42 Comm | 0.040679 | 0.040679 | 0.040679 | 0.0 | 2.86 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.02 Modify | 0.0012136 | 0.0012136 | 0.0012136 | 0.0 | 0.09 Other | | 0.1204 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22656 ave 22656 max 22656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22656 Ave neighs/atom = 195.31 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746650 -410.48104 -410.48104 49.650496 -304.92273 338.75653 115.11769 -410.48104 0 746700 -410.48121 -410.48121 5.1624406 0.71045641 4.9373688 9.8394965 -410.48121 0 746800 -410.48121 -410.48121 -1.6949586 -3.4033635 0.14642563 -1.8279379 -410.48121 0 746900 -410.48121 -410.48121 0.25028893 -0.04514412 0.79222689 0.0037840218 -410.48121 0 747000 -410.48121 -410.48121 -0.044597607 -0.15674506 0.04230363 -0.019351391 -410.48121 0 747100 -410.48121 -410.48121 0.027974853 -0.0095976293 0.032042362 0.061479827 -410.48121 0 747200 -410.48121 -410.48121 0.0029366718 -0.00025617965 0.0021671325 0.0068990626 -410.48121 0 747300 -410.48121 -410.48121 0.0021624424 0.00076735411 -0.00033829848 0.0060582716 -410.48121 0 747400 -410.48121 -410.48121 -0.00051375435 -0.00049978638 -0.000525598 -0.00051587867 -410.48121 0 747500 -410.48121 -410.48121 3.3065445e-06 5.4119857e-06 4.5456084e-06 -3.7960721e-08 -410.48121 0 747600 -410.48121 -410.48121 -6.058477e-09 -9.8960732e-08 1.5428792e-07 -7.3502616e-08 -410.48121 0 747640 -410.48121 -410.48121 3.2450981e-09 -2.0751242e-09 4.1730803e-09 7.6373381e-09 -410.48121 0 Loop time of 1.19658 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 = -410.481040669 -410.481209751 -410.481209751 Force two-norm initial, final = 0.4042 1.05213e-11 Force max component initial, final = 0.289836 6.53416e-12 Final line search alpha, max atom move = 1 6.53416e-12 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0491 | 1.0491 | 1.0491 | 0.0 | 87.67 Neigh | 0.0090284 | 0.0090284 | 0.0090284 | 0.0 | 0.75 Comm | 0.032752 | 0.032752 | 0.032752 | 0.0 | 2.74 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.001044 | 0.001044 | 0.001044 | 0.0 | 0.09 Other | | 0.1045 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22648 ave 22648 max 22648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22648 Ave neighs/atom = 195.241 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747640 -410.45385 -410.45385 100.59669 -388.30999 363.35927 326.7408 -410.45385 0 747700 -410.45446 -410.45446 -7.0428716 -12.005036 -3.3527796 -5.7707994 -410.45446 0 747800 -410.45447 -410.45447 -0.26910506 -0.92736199 0.57988445 -0.45983765 -410.45447 0 747900 -410.45447 -410.45447 -0.059201688 -0.082154038 -0.05112946 -0.044321566 -410.45447 0 747969 -410.45447 -410.45447 0.0017337895 -0.0028305071 -0.0061957535 0.014227629 -410.45447 0 Loop time of 0.403028 on 1 procs for 329 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 = -410.453847766 -410.45447322 -410.45447322 Force two-norm initial, final = 0.541807 3.55651e-05 Force max component initial, final = 0.332237 1.21722e-05 Final line search alpha, max atom move = 1 1.21722e-05 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33978 | 0.33978 | 0.33978 | 0.0 | 84.31 Neigh | 0.018257 | 0.018257 | 0.018257 | 0.0 | 4.53 Comm | 0.011489 | 0.011489 | 0.011489 | 0.0 | 2.85 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.09 Other | | 0.03309 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22868 ave 22868 max 22868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22868 Ave neighs/atom = 197.138 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 : 747969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747969 -410.41371 -410.41371 149.8948 -397.23122 370.91579 475.99984 -410.41371 0 748000 -410.41479 -410.41479 0.31350734 -24.501131 57.662093 -32.22044 -410.41479 0 748100 -410.41484 -410.41484 2.9624188 2.9449473 4.6992753 1.2430336 -410.41484 0 748200 -410.41484 -410.41484 0.064173257 -0.10706017 0.66147058 -0.36189064 -410.41484 0 748300 -410.41484 -410.41484 0.053473195 0.039924615 0.090874803 0.029620167 -410.41484 0 748400 -410.41484 -410.41484 0.00050167149 0.00039539026 -0.00064884309 0.0017584673 -410.41484 0 748457 -410.41484 -410.41484 -1.4008767e-05 0.0002548727 -0.00014746549 -0.00014943352 -410.41484 0 Loop time of 0.658394 on 1 procs for 488 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.413706222 -410.414838584 -410.414838584 Force two-norm initial, final = 0.631369 3.68204e-07 Force max component initial, final = 0.407291 2.18185e-07 Final line search alpha, max atom move = 1 2.18185e-07 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55734 | 0.55734 | 0.55734 | 0.0 | 84.65 Neigh | 0.025296 | 0.025296 | 0.025296 | 0.0 | 3.84 Comm | 0.018775 | 0.018775 | 0.018775 | 0.0 | 2.85 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.09 Other | | 0.05631 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 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 : 748457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748457 -410.36749 -410.36749 194.28705 -341.04575 364.37498 559.53191 -410.36749 0 748500 -410.36887 -410.36887 3.8261194 14.301085 18.337583 -21.16031 -410.36887 0 748600 -410.36892 -410.36892 0.16636214 -0.16764718 0.74590727 -0.079173681 -410.36892 0 748700 -410.36892 -410.36892 -0.012370239 -0.021234337 0.072320573 -0.088196951 -410.36892 0 748800 -410.36892 -410.36892 -0.078540551 -0.13711223 -0.0069238262 -0.091585598 -410.36892 0 748900 -410.36892 -410.36892 0.0017323711 -0.0028115909 0.011323106 -0.0033144017 -410.36892 0 748966 -410.36892 -410.36892 -1.6592694e-05 -8.247141e-05 8.5813001e-05 -5.3119674e-05 -410.36892 0 Loop time of 0.63189 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 = -410.367489686 -410.368922271 -410.368922271 Force two-norm initial, final = 0.65814 4.12955e-07 Force max component initial, final = 0.478812 8.88483e-08 Final line search alpha, max atom move = 1 8.88483e-08 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53679 | 0.53679 | 0.53679 | 0.0 | 84.95 Neigh | 0.023201 | 0.023201 | 0.023201 | 0.0 | 3.67 Comm | 0.017899 | 0.017899 | 0.017899 | 0.0 | 2.83 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.08 Other | | 0.05338 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22872 ave 22872 max 22872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22872 Ave neighs/atom = 197.172 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748966 -410.32122 -410.32122 221.56129 -263.8368 347.85935 580.66131 -410.32122 0 749000 -410.3226 -410.3226 45.719649 127.6357 -59.590546 69.113792 -410.3226 0 749100 -410.32266 -410.32266 0.66036037 -0.1735701 1.5914396 0.56321165 -410.32266 0 749200 -410.32266 -410.32266 0.29000334 0.16093709 -0.20941596 0.91848889 -410.32266 0 749300 -410.32266 -410.32266 0.0064986442 0.055923141 -0.038472959 0.002045751 -410.32266 0 749400 -410.32266 -410.32266 -0.013256048 -0.0084409834 -0.012633818 -0.018693343 -410.32266 0 749500 -410.32266 -410.32266 -2.8692449e-07 -9.2855121e-07 1.4433742e-06 -1.3755964e-06 -410.32266 0 749591 -410.32266 -410.32266 5.8850055e-08 5.6595625e-08 7.0918721e-08 4.9035819e-08 -410.32266 0 Loop time of 0.777482 on 1 procs for 625 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.321217424 -410.322660601 -410.322660601 Force two-norm initial, final = 0.63891 1.13669e-10 Force max component initial, final = 0.496959 6.06938e-11 Final line search alpha, max atom move = 1 6.06938e-11 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67239 | 0.67239 | 0.67239 | 0.0 | 86.48 Neigh | 0.01554 | 0.01554 | 0.01554 | 0.0 | 2.00 Comm | 0.021686 | 0.021686 | 0.021686 | 0.0 | 2.79 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.09 Other | | 0.06707 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22856 ave 22856 max 22856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22856 Ave neighs/atom = 197.034 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 : 749591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749591 -410.27958 -410.27958 229.0805 -182.08265 318.86392 550.46024 -410.27958 0 749600 -410.28052 -410.28052 173.7523 159.8367 35.626844 325.79336 -410.28052 0 749700 -410.28079 -410.28079 20.120139 16.457128 14.846516 29.056774 -410.28079 0 749800 -410.28079 -410.28079 -2.2867076 -2.9824319 -2.9337444 -0.94394656 -410.28079 0 749900 -410.2808 -410.2808 0.66309217 1.5033101 1.4368776 -0.95091115 -410.2808 0 750000 -410.2808 -410.2808 0.057247466 0.084750517 -0.15654343 0.24353531 -410.2808 0 750100 -410.2808 -410.2808 0.016669189 -0.02094153 0.0880578 -0.017108703 -410.2808 0 750200 -410.2808 -410.2808 0.060873618 0.31974831 -0.1268491 -0.01027836 -410.2808 0 750300 -410.2808 -410.2808 0.00082863883 0.084724903 -0.051024151 -0.031214835 -410.2808 0 750400 -410.2808 -410.2808 -0.00091460056 -0.00097781432 -0.0011339268 -0.0006320606 -410.2808 0 750500 -410.2808 -410.2808 -8.5916761e-05 -6.9623806e-05 -0.00014075318 -4.7373296e-05 -410.2808 0 750600 -410.2808 -410.2808 -3.2881238e-07 -3.5741877e-06 1.2402692e-06 1.3474813e-06 -410.2808 0 750700 -410.2808 -410.2808 8.1097937e-09 -7.0874946e-08 -1.5610134e-08 1.1081446e-07 -410.2808 0 750701 -410.2808 -410.2808 -4.8567457e-07 -7.0278293e-07 -1.9661206e-07 -5.5762871e-07 -410.2808 0 Loop time of 1.35515 on 1 procs for 1110 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.27957786 -410.280795349 -410.280795349 Force two-norm initial, final = 0.581808 7.89625e-10 Force max component initial, final = 0.471185 6.01789e-10 Final line search alpha, max atom move = 1 6.01789e-10 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1636 | 1.1636 | 1.1636 | 0.0 | 85.86 Neigh | 0.03777 | 0.03777 | 0.03777 | 0.0 | 2.79 Comm | 0.038111 | 0.038111 | 0.038111 | 0.0 | 2.81 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.02 Modify | 0.0011904 | 0.0011904 | 0.0011904 | 0.0 | 0.09 Other | | 0.1142 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22860 ave 22860 max 22860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22860 Ave neighs/atom = 197.069 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 : 750701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750701 -410.24649 -410.24649 204.08966 -127.23828 262.25756 477.24971 -410.24649 0 750800 -410.24733 -410.24733 2.0118898 0.68204873 5.7352978 -0.38167702 -410.24733 0 750900 -410.24734 -410.24734 -1.011617 -12.083378 0.058133417 8.9903941 -410.24734 0 751000 -410.24734 -410.24734 -0.14306304 -0.24698494 0.033205814 -0.21541001 -410.24734 0 751100 -410.24734 -410.24734 0.23516799 0.32046364 0.059597486 0.32544285 -410.24734 0 751200 -410.24734 -410.24734 0.0006655412 -0.0014550344 0.0026999398 0.00075171825 -410.24734 0 751300 -410.24734 -410.24734 0.00024151539 0.00036731188 0.00017354739 0.00018368692 -410.24734 0 751400 -410.24734 -410.24734 5.4200676e-07 8.9771296e-07 1.6775503e-06 -9.4924297e-07 -410.24734 0 751500 -410.24734 -410.24734 -7.2044952e-09 -3.7985287e-08 -1.2451092e-08 2.8822893e-08 -410.24734 0 751600 -410.24734 -410.24734 -6.2607919e-09 4.8409407e-09 -1.0182109e-08 -1.3441207e-08 -410.24734 0 751700 -410.24734 -410.24734 -1.6764314e-09 -2.996512e-09 -2.8365285e-09 8.0374627e-10 -410.24734 0 751705 -410.24734 -410.24734 -3.0188087e-09 -6.3589639e-09 -3.157659e-09 4.6019683e-10 -410.24734 0 Loop time of 1.24765 on 1 procs for 1004 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.246491487 -410.247336334 -410.247336334 Force two-norm initial, final = 0.490592 6.20734e-12 Force max component initial, final = 0.408588 5.44573e-12 Final line search alpha, max atom move = 1 5.44573e-12 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0741 | 1.0741 | 1.0741 | 0.0 | 86.09 Neigh | 0.028724 | 0.028724 | 0.028724 | 0.0 | 2.30 Comm | 0.03535 | 0.03535 | 0.03535 | 0.0 | 2.83 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.02 Modify | 0.0011122 | 0.0011122 | 0.0011122 | 0.0 | 0.09 Other | | 0.1081 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22860 ave 22860 max 22860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22860 Ave neighs/atom = 197.069 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 : 751705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751705 -410.2242 -410.2242 164.13078 -59.765928 171.94647 380.2118 -410.2242 0 751800 -410.22467 -410.22467 -6.6486935 -11.806299 -5.4913608 -2.648421 -410.22467 0 751900 -410.22467 -410.22467 0.10733778 -0.10345161 0.44960673 -0.024141787 -410.22467 0 752000 -410.22467 -410.22467 0.077043669 0.099632572 0.028982634 0.1025158 -410.22467 0 752100 -410.22467 -410.22467 -0.017947951 -0.016596713 -0.019660675 -0.017586465 -410.22467 0 752200 -410.22467 -410.22467 -0.0024259326 -0.0011202711 -0.0034031706 -0.0027543562 -410.22467 0 752300 -410.22467 -410.22467 -4.8133495e-06 -1.4321736e-05 -7.0312409e-06 6.9129288e-06 -410.22467 0 752400 -410.22467 -410.22467 1.2352347e-07 3.91658e-07 -2.5701716e-06 2.549084e-06 -410.22467 0 752500 -410.22467 -410.22467 3.2321649e-09 9.4787087e-09 -2.1665301e-09 2.3843162e-09 -410.22467 0 752539 -410.22467 -410.22467 -4.5978745e-09 -4.340356e-09 -2.3395187e-09 -7.1137489e-09 -410.22467 0 Loop time of 1.02489 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 = -410.224203307 -410.22467048 -410.22467048 Force two-norm initial, final = 0.368574 7.75599e-12 Force max component initial, final = 0.325564 6.09123e-12 Final line search alpha, max atom move = 1 6.09123e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88544 | 0.88544 | 0.88544 | 0.0 | 86.39 Neigh | 0.021156 | 0.021156 | 0.021156 | 0.0 | 2.06 Comm | 0.028749 | 0.028749 | 0.028749 | 0.0 | 2.81 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.09 Other | | 0.08851 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22848 ave 22848 max 22848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22848 Ave neighs/atom = 196.966 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 : 752539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752539 -410.21328 -410.21328 107.01762 7.3606728 87.964515 225.72768 -410.21328 0 752600 -410.21343 -410.21343 10.488683 0.39878406 20.206558 10.860705 -410.21343 0 752700 -410.21343 -410.21343 -0.13656911 -0.3075527 -0.49930591 0.39715129 -410.21343 0 752800 -410.21343 -410.21343 0.023904668 0.085246837 -0.022598581 0.0090657471 -410.21343 0 752900 -410.21343 -410.21343 -0.0086825771 -0.16626601 0.28363342 -0.14341515 -410.21343 0 753000 -410.21343 -410.21343 -0.00016938901 -0.00023067655 -0.00032805061 5.0560126e-05 -410.21343 0 753100 -410.21343 -410.21343 -4.0032806e-06 -2.9407941e-06 -4.0572386e-06 -5.0118089e-06 -410.21343 0 753200 -410.21343 -410.21343 -1.3353034e-08 -3.4118442e-08 4.7961399e-08 -5.3902058e-08 -410.21343 0 753218 -410.21343 -410.21343 -3.2249056e-08 -4.2774617e-08 2.1406548e-08 -7.53791e-08 -410.21343 0 Loop time of 0.81777 on 1 procs for 679 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.213281607 -410.213434985 -410.213434985 Force two-norm initial, final = 0.21118 7.67556e-11 Force max component initial, final = 0.193311 6.4554e-11 Final line search alpha, max atom move = 1 6.4554e-11 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70787 | 0.70787 | 0.70787 | 0.0 | 86.56 Neigh | 0.015588 | 0.015588 | 0.015588 | 0.0 | 1.91 Comm | 0.022941 | 0.022941 | 0.022941 | 0.0 | 2.81 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.09 Other | | 0.07052 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22844 ave 22844 max 22844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22844 Ave neighs/atom = 196.931 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 : 753218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753218 -410.21374 -410.21374 55.08657 79.985027 29.255441 56.019243 -410.21374 0 753300 -410.21376 -410.21376 -1.608194 0.16862775 -1.2159763 -3.7772334 -410.21376 0 753400 -410.21376 -410.21376 -0.4007499 0.60447492 -1.1331931 -0.67353147 -410.21376 0 753500 -410.21376 -410.21376 -0.020476952 -0.0014099315 -0.055653204 -0.0043677213 -410.21376 0 753600 -410.21376 -410.21376 0.0055054688 0.0053941487 0.0075836969 0.0035385608 -410.21376 0 753700 -410.21376 -410.21376 -0.00013997454 -0.00016019464 -0.00012091465 -0.00013881433 -410.21376 0 753800 -410.21376 -410.21376 4.223868e-08 -1.0719681e-07 -1.4245209e-07 3.7636494e-07 -410.21376 0 753900 -410.21376 -410.21376 -4.3034933e-09 -6.2412991e-09 -1.2028518e-09 -5.4663289e-09 -410.21376 0 753968 -410.21376 -410.21376 -3.0844809e-09 -4.7844797e-09 -5.2353713e-09 7.6640825e-10 -410.21376 0 Loop time of 0.914669 on 1 procs for 750 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.213740212 -410.213760661 -410.213760661 Force two-norm initial, final = 0.0883496 7.30916e-12 Force max component initial, final = 0.0685045 4.48415e-12 Final line search alpha, max atom move = 1 4.48415e-12 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80305 | 0.80305 | 0.80305 | 0.0 | 87.80 Neigh | 0.0046921 | 0.0046921 | 0.0046921 | 0.0 | 0.51 Comm | 0.024954 | 0.024954 | 0.024954 | 0.0 | 2.73 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.09 Other | | 0.08096 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22832 ave 22832 max 22832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22832 Ave neighs/atom = 196.828 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753968 -410.22533 -410.22533 19.877242 169.20777 -25.730311 -83.845736 -410.22533 0 754000 -410.22541 -410.22541 2.6185567 2.7288372 2.541904 2.584929 -410.22541 0 754100 -410.22541 -410.22541 -0.15415199 0.21590151 0.010448932 -0.68880642 -410.22541 0 754200 -410.22541 -410.22541 0.0067674096 -0.022025621 -0.014983826 0.057311676 -410.22541 0 754300 -410.22541 -410.22541 0.03269999 0.04291253 0.038153469 0.017033971 -410.22541 0 754345 -410.22541 -410.22541 -0.0024364586 0.011572808 -0.0085787653 -0.010303419 -410.22541 0 Loop time of 0.45492 on 1 procs for 377 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.225333407 -410.225414936 -410.225414936 Force two-norm initial, final = 0.167425 1.5485e-05 Force max component initial, final = 0.144927 9.91118e-06 Final line search alpha, max atom move = 1 9.91118e-06 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39712 | 0.39712 | 0.39712 | 0.0 | 87.29 Neigh | 0.0048862 | 0.0048862 | 0.0048862 | 0.0 | 1.07 Comm | 0.013133 | 0.013133 | 0.013133 | 0.0 | 2.89 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.09 Other | | 0.03931 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22852 ave 22852 max 22852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22852 Ave neighs/atom = 197 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 : 754345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754345 -410.24762 -410.24762 -7.4544008 253.09504 -101.98016 -173.47808 -410.24762 0 754400 -410.2479 -410.2479 -3.9073702 0.81404037 -2.0719883 -10.464163 -410.2479 0 754500 -410.2479 -410.2479 0.30632448 0.13098051 0.20279437 0.58519856 -410.2479 0 754600 -410.2479 -410.2479 -0.16061659 -0.5048568 0.49733241 -0.47432539 -410.2479 0 754700 -410.2479 -410.2479 0.010579274 -0.31604572 0.27550868 0.072274869 -410.2479 0 754800 -410.2479 -410.2479 0.027754869 0.057556333 -0.00089572956 0.026604004 -410.2479 0 754900 -410.2479 -410.2479 0.0019904091 0.00092046339 0.0024925879 0.0025581761 -410.2479 0 755000 -410.2479 -410.2479 0.0010340845 -0.00019756739 0.0013349484 0.0019648726 -410.2479 0 755100 -410.2479 -410.2479 7.8499603e-05 2.4104809e-05 4.3572414e-05 0.00016782159 -410.2479 0 755200 -410.2479 -410.2479 1.7362185e-08 2.485654e-07 -9.6265184e-08 -1.0021366e-07 -410.2479 0 755245 -410.2479 -410.2479 -4.9879277e-09 -7.7203991e-09 -3.4156571e-09 -3.8277269e-09 -410.2479 0 Loop time of 1.05793 on 1 procs for 900 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.247616944 -410.247898027 -410.247898027 Force two-norm initial, final = 0.285171 1.18067e-11 Force max component initial, final = 0.216778 6.61132e-12 Final line search alpha, max atom move = 1 6.61132e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92511 | 0.92511 | 0.92511 | 0.0 | 87.45 Neigh | 0.010961 | 0.010961 | 0.010961 | 0.0 | 1.04 Comm | 0.029073 | 0.029073 | 0.029073 | 0.0 | 2.75 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.09 Other | | 0.09162 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22868 ave 22868 max 22868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22868 Ave neighs/atom = 197.138 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 : 755245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755245 -410.27944 -410.27944 -59.579026 274.82649 -178.21793 -275.34564 -410.27944 0 755300 -410.28002 -410.28002 -3.4832376 2.8179287 -4.0236625 -9.243979 -410.28002 0 755400 -410.28003 -410.28003 -0.0170459 -0.42638388 0.27935156 0.095894612 -410.28003 0 755500 -410.28003 -410.28003 -0.3568175 -0.69695939 0.23794853 -0.61144165 -410.28003 0 755600 -410.28003 -410.28003 0.01309223 -0.0039217709 0.035280173 0.0079182881 -410.28003 0 755700 -410.28003 -410.28003 -0.02107879 -0.018265704 0.045885223 -0.090855888 -410.28003 0 755800 -410.28003 -410.28003 -0.0005587927 -6.3997885e-05 -0.00076450027 -0.00084787993 -410.28003 0 755900 -410.28003 -410.28003 -0.0001707736 -5.3805307e-05 -0.00062479311 0.00016627762 -410.28003 0 756000 -410.28003 -410.28003 8.8920437e-07 1.5055992e-05 -1.3376097e-05 9.8771757e-07 -410.28003 0 756005 -410.28003 -410.28003 2.7810641e-05 5.1389422e-05 3.6952347e-06 2.8347266e-05 -410.28003 0 Loop time of 0.924752 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 = -410.279439868 -410.280033188 -410.280033188 Force two-norm initial, final = 0.379062 5.04639e-08 Force max component initial, final = 0.235831 4.40027e-08 Final line search alpha, max atom move = 1 4.40027e-08 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80045 | 0.80045 | 0.80045 | 0.0 | 86.56 Neigh | 0.016167 | 0.016167 | 0.016167 | 0.0 | 1.75 Comm | 0.026169 | 0.026169 | 0.026169 | 0.0 | 2.83 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.09 Other | | 0.08098 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22872 ave 22872 max 22872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22872 Ave neighs/atom = 197.172 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 : 756005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756005 -410.31724 -410.31724 -98.307382 292.91313 -226.19086 -361.64442 -410.31724 0 756100 -410.31814 -410.31814 0.74141875 1.05841 0.0091683552 1.1566779 -410.31814 0 756200 -410.31814 -410.31814 -0.095804612 0.05507009 -0.1724459 -0.17003802 -410.31814 0 756300 -410.31814 -410.31814 0.030857136 -0.040895005 0.061519155 0.071947258 -410.31814 0 756400 -410.31814 -410.31814 0.0010930208 -0.00022455043 0.0023043616 0.001199251 -410.31814 0 756500 -410.31814 -410.31814 -2.5120994e-06 1.5170139e-06 -9.9068359e-06 8.535238e-07 -410.31814 0 756600 -410.31814 -410.31814 4.778385e-09 -1.4694039e-07 -1.9647599e-07 3.5775154e-07 -410.31814 0 756700 -410.31814 -410.31814 -1.3490624e-09 1.0718309e-09 -4.7566425e-10 -4.6433538e-09 -410.31814 0 756800 -410.31814 -410.31814 -1.0251736e-09 -1.1734001e-09 -6.5298499e-10 -1.2491357e-09 -410.31814 0 756834 -410.31814 -410.31814 -1.6695978e-09 -2.0165759e-09 -7.6229118e-10 -2.2299264e-09 -410.31814 0 Loop time of 1.01053 on 1 procs for 829 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.31723641 -410.318137791 -410.318137791 Force two-norm initial, final = 0.4584 3.021e-12 Force max component initial, final = 0.309726 1.90994e-12 Final line search alpha, max atom move = 1 1.90994e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87743 | 0.87743 | 0.87743 | 0.0 | 86.83 Neigh | 0.014782 | 0.014782 | 0.014782 | 0.0 | 1.46 Comm | 0.028249 | 0.028249 | 0.028249 | 0.0 | 2.80 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.09 Other | | 0.08899 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22884 ave 22884 max 22884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22884 Ave neighs/atom = 197.276 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 : 756834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756834 -410.35683 -410.35683 -114.59842 317.28295 -247.85496 -413.22324 -410.35683 0 756900 -410.35791 -410.35791 2.4437184 4.5907177 3.5573102 -0.8168728 -410.35791 0 757000 -410.35793 -410.35793 0.51712696 1.5588108 0.86756929 -0.87499924 -410.35793 0 757100 -410.35793 -410.35793 -0.3634401 -0.04990815 -0.8410631 -0.19934904 -410.35793 0 757200 -410.35793 -410.35793 0.0085840209 0.13612439 0.018496812 -0.12886914 -410.35793 0 757300 -410.35793 -410.35793 -0.002326811 -0.00016207226 -0.0027829386 -0.0040354222 -410.35793 0 757400 -410.35793 -410.35793 0.00094633824 -0.00040560801 0.0021497451 0.0010948776 -410.35793 0 757471 -410.35793 -410.35793 -1.3682126e-05 -0.00015700258 0.00015430756 -3.8351368e-05 -410.35793 0 Loop time of 0.816132 on 1 procs for 637 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.356833104 -410.357925518 -410.357925518 Force two-norm initial, final = 0.509938 3.52215e-07 Force max component initial, final = 0.353869 1.34401e-07 Final line search alpha, max atom move = 1 1.34401e-07 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69408 | 0.69408 | 0.69408 | 0.0 | 85.05 Neigh | 0.02677 | 0.02677 | 0.02677 | 0.0 | 3.28 Comm | 0.023545 | 0.023545 | 0.023545 | 0.0 | 2.88 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.09 Other | | 0.07089 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22892 ave 22892 max 22892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22892 Ave neighs/atom = 197.345 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757471 -410.39451 -410.39451 -115.79834 322.06449 -254.00323 -415.45629 -410.39451 0 757500 -410.39549 -410.39549 -5.7081497 -18.75184 3.9278921 -2.3005008 -410.39549 0 757600 -410.39556 -410.39556 0.70867476 0.89371484 0.66500145 0.56730801 -410.39556 0 757700 -410.39556 -410.39556 -0.43650014 -0.51114568 -0.050598593 -0.74775616 -410.39556 0 757800 -410.39556 -410.39556 0.04234053 0.058197025 0.02978901 0.039035555 -410.39556 0 757886 -410.39556 -410.39556 0.019893629 0.00058633055 0.02536106 0.033733495 -410.39556 0 Loop time of 0.543698 on 1 procs for 415 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.394505958 -410.395560707 -410.395560707 Force two-norm initial, final = 0.514566 3.66672e-05 Force max component initial, final = 0.355746 2.88882e-05 Final line search alpha, max atom move = 1 2.88882e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45123 | 0.45123 | 0.45123 | 0.0 | 82.99 Neigh | 0.02871 | 0.02871 | 0.02871 | 0.0 | 5.28 Comm | 0.016152 | 0.016152 | 0.016152 | 0.0 | 2.97 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.10 Other | | 0.047 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22884 ave 22884 max 22884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22884 Ave neighs/atom = 197.276 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757886 -410.42552 -410.42552 -98.035336 336.69641 -273.48847 -357.31395 -410.42552 0 757900 -410.4262 -410.4262 24.946881 23.538906 10.977172 40.324565 -410.4262 0 758000 -410.42629 -410.42629 1.0120577 1.0734051 0.80760439 1.1551635 -410.42629 0 758100 -410.42629 -410.42629 0.23960597 -0.41700721 0.96402518 0.17179994 -410.42629 0 758200 -410.42629 -410.42629 -0.032097056 0.035412277 -0.089300678 -0.042402767 -410.42629 0 758300 -410.42629 -410.42629 -0.0094924695 -0.010647739 0.00060565448 -0.018435324 -410.42629 0 758400 -410.42629 -410.42629 -0.003878338 -0.0063445037 -0.00060116808 -0.0046893422 -410.42629 0 758500 -410.42629 -410.42629 -0.00039925612 0.00041250613 -0.0010868743 -0.0005234002 -410.42629 0 758600 -410.42629 -410.42629 -4.7623797e-07 7.4259958e-07 -2.8031467e-06 6.3183321e-07 -410.42629 0 758700 -410.42629 -410.42629 -4.3133178e-08 -1.7930108e-07 -2.5509309e-07 3.0499464e-07 -410.42629 0 758800 -410.42629 -410.42629 2.2232341e-08 1.4561175e-08 2.9006149e-08 2.3129699e-08 -410.42629 0 758900 -410.42629 -410.42629 -5.025812e-09 -2.1174604e-09 -1.9013365e-09 -1.1058639e-08 -410.42629 0 758918 -410.42629 -410.42629 5.1795448e-09 8.9726379e-09 4.351377e-09 2.2146196e-09 -410.42629 0 Loop time of 1.25247 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 = -410.425519985 -410.426292691 -410.426292691 Force two-norm initial, final = 0.491701 8.82085e-12 Force max component initial, final = 0.305931 7.67935e-12 Final line search alpha, max atom move = 1 7.67935e-12 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.083 | 1.083 | 1.083 | 0.0 | 86.47 Neigh | 0.021244 | 0.021244 | 0.021244 | 0.0 | 1.70 Comm | 0.03555 | 0.03555 | 0.03555 | 0.0 | 2.84 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.02 Modify | 0.0010734 | 0.0010734 | 0.0010734 | 0.0 | 0.09 Other | | 0.1114 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22677 ave 22677 max 22677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22677 Ave neighs/atom = 195.491 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 : 758918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758918 -410.44399 -410.44399 -80.928398 284.30742 -301.85561 -225.237 -410.44399 0 759000 -410.44433 -410.44433 -3.5052808 -4.5640569 -4.7373991 -1.2143866 -410.44433 0 759100 -410.44433 -410.44433 -0.4156076 -0.25531592 -0.59622705 -0.39527982 -410.44433 0 759200 -410.44433 -410.44433 -0.068086011 -0.16079371 -0.23193021 0.18846589 -410.44433 0 759300 -410.44433 -410.44433 -0.0062842547 -0.011013336 -0.096411485 0.088572057 -410.44433 0 759400 -410.44433 -410.44433 0.0080695972 0.015403134 0.0032930344 0.0055126232 -410.44433 0 759500 -410.44433 -410.44433 0.00042530223 0.0029276512 1.4832458e-05 -0.001666577 -410.44433 0 759600 -410.44433 -410.44433 0.0013531183 0.0040159484 -0.0073424237 0.00738583 -410.44433 0 759654 -410.44433 -410.44433 -0.0035411155 0.0005832524 -0.0058892356 -0.0053173634 -410.44433 0 Loop time of 0.888408 on 1 procs for 736 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.443990227 -410.444333135 -410.444333135 Force two-norm initial, final = 0.409036 6.87377e-06 Force max component initial, final = 0.258428 5.04286e-06 Final line search alpha, max atom move = 1 5.04286e-06 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76934 | 0.76934 | 0.76934 | 0.0 | 86.60 Neigh | 0.01512 | 0.01512 | 0.01512 | 0.0 | 1.70 Comm | 0.024983 | 0.024983 | 0.024983 | 0.0 | 2.81 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.08 Other | | 0.07806 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22668 ave 22668 max 22668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22668 Ave neighs/atom = 195.414 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 : 759654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759654 -410.44498 -410.44498 -22.393957 272.80326 -316.72477 -23.260363 -410.44498 0 759700 -410.44507 -410.44507 2.3927222 -2.0117469 1.4122444 7.7776691 -410.44507 0 759800 -410.44507 -410.44507 -0.67808429 -1.044881 -1.2285221 0.2391503 -410.44507 0 759900 -410.44507 -410.44507 -1.8148143 -2.7842551 -3.2801686 0.61998093 -410.44507 0 760000 -410.44507 -410.44507 -0.55854784 -1.0342932 -1.2700624 0.62871208 -410.44507 0 760100 -410.44507 -410.44507 0.13900176 0.061462618 0.2304642 0.12507846 -410.44507 0 760200 -410.44507 -410.44507 -0.17179248 -0.2031891 -0.14965698 -0.16253137 -410.44507 0 760221 -410.44507 -410.44507 0.02248335 0.023040595 0.025291212 0.019118244 -410.44507 0 Loop time of 0.704361 on 1 procs for 567 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.444975176 -410.44507087 -410.44507087 Force two-norm initial, final = 0.359011 5.45725e-05 Force max component initial, final = 0.271142 2.16563e-05 Final line search alpha, max atom move = 1 2.16563e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60446 | 0.60446 | 0.60446 | 0.0 | 85.82 Neigh | 0.017012 | 0.017012 | 0.017012 | 0.0 | 2.42 Comm | 0.020221 | 0.020221 | 0.020221 | 0.0 | 2.87 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.09 Other | | 0.06194 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22672 ave 22672 max 22672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22672 Ave neighs/atom = 195.448 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 : 760221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760221 -410.42433 -410.42433 67.382267 252.89295 -281.55692 230.81077 -410.42433 0 760300 -410.42468 -410.42468 -28.55849 -27.291748 -48.238362 -10.14536 -410.42468 0 760400 -410.42469 -410.42469 -2.1881017 -2.8119687 -4.1449443 0.39260789 -410.42469 0 760500 -410.42469 -410.42469 -1.0567455 -1.4171123 -2.1174279 0.36430378 -410.42469 0 760600 -410.42469 -410.42469 0.7263955 0.97419503 1.4553042 -0.25031274 -410.42469 0 760700 -410.42469 -410.42469 0.44175403 0.559138 0.80548071 -0.039356621 -410.42469 0 760800 -410.42469 -410.42469 0.59961134 0.76616388 1.1089298 -0.076259651 -410.42469 0 760900 -410.42469 -410.42469 0.56453081 0.73629813 1.0780791 -0.12078484 -410.42469 0 761000 -410.42469 -410.42469 -0.0044542261 -0.020122077 -0.042403837 0.049163236 -410.42469 0 761100 -410.42469 -410.42469 0.36834809 0.10924018 0.031900039 0.96390406 -410.42469 0 761200 -410.42469 -410.42469 -0.015309566 -0.053976773 0.020363535 -0.012315459 -410.42469 0 761294 -410.42469 -410.42469 -0.011663563 -0.0025350671 -0.046602686 0.014147065 -410.42469 0 Loop time of 1.39247 on 1 procs for 1073 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.424330924 -410.424693666 -410.424693666 Force two-norm initial, final = 0.386253 4.25496e-05 Force max component initial, final = 0.24103 3.99053e-05 Final line search alpha, max atom move = 1 3.99053e-05 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1585 | 1.1585 | 1.1585 | 0.0 | 83.20 Neigh | 0.07104 | 0.07104 | 0.07104 | 0.0 | 5.10 Comm | 0.041469 | 0.041469 | 0.041469 | 0.0 | 2.98 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.0013092 | 0.0013092 | 0.0013092 | 0.0 | 0.09 Other | | 0.1199 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22676 ave 22676 max 22676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22676 Ave neighs/atom = 195.483 Neighbor list builds = 126 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 : 761294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761294 -410.38019 -410.38019 144.23988 179.04163 -228.11861 481.79661 -410.38019 0 761300 -410.38122 -410.38122 -46.568518 -89.291519 5.9654621 -56.379496 -410.38122 0 761400 -410.38153 -410.38153 8.0233896 4.1733561 4.2108054 15.686007 -410.38153 0 761500 -410.38153 -410.38153 0.68154383 -0.015312837 0.45828916 1.6016552 -410.38153 0 761600 -410.38153 -410.38153 0.036460411 0.031030739 0.016382558 0.061967934 -410.38153 0 761700 -410.38153 -410.38153 0.049709236 0.04490369 0.10520478 -0.00098076382 -410.38153 0 761800 -410.38153 -410.38153 0.0053596092 0.0049794788 0.0066896347 0.0044097142 -410.38153 0 761900 -410.38153 -410.38153 0.00039491548 0.00040745715 0.00026488697 0.00051240233 -410.38153 0 761921 -410.38153 -410.38153 9.2234601e-06 2.0723457e-05 3.0296024e-05 -2.33491e-05 -410.38153 0 Loop time of 0.777554 on 1 procs for 627 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.380188106 -410.381534739 -410.381534739 Force two-norm initial, final = 0.503425 7.24403e-08 Force max component initial, final = 0.412478 2.59445e-08 Final line search alpha, max atom move = 1 2.59445e-08 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65925 | 0.65925 | 0.65925 | 0.0 | 84.78 Neigh | 0.027529 | 0.027529 | 0.027529 | 0.0 | 3.54 Comm | 0.022659 | 0.022659 | 0.022659 | 0.0 | 2.91 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.09 Other | | 0.06724 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 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 : 761921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761921 -410.31511 -410.31511 201.1346 87.104355 -179.84053 696.13998 -410.31511 0 762000 -410.31787 -410.31787 13.782766 3.9222716 17.029089 20.396936 -410.31787 0 762100 -410.31788 -410.31788 -0.36285398 -1.1828976 0.63159045 -0.53725482 -410.31788 0 762200 -410.31788 -410.31788 -1.10447 -1.3633998 -0.2850932 -1.6649171 -410.31788 0 762243 -410.31788 -410.31788 -0.031942135 -0.027226216 -0.050445534 -0.018154655 -410.31788 0 Loop time of 0.396941 on 1 procs for 322 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.315110396 -410.317879863 -410.317879863 Force two-norm initial, final = 0.656554 6.38908e-05 Force max component initial, final = 0.596048 4.32046e-05 Final line search alpha, max atom move = 1 4.32046e-05 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32513 | 0.32513 | 0.32513 | 0.0 | 81.91 Neigh | 0.026175 | 0.026175 | 0.026175 | 0.0 | 6.59 Comm | 0.012552 | 0.012552 | 0.012552 | 0.0 | 3.16 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.08 Other | | 0.03269 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 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 : 762243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762243 -410.23582 -410.23582 227.80697 -30.55751 -165.42573 879.40415 -410.23582 0 762300 -410.24 -410.24 -2.9357289 -7.4675184 1.6476055 -2.9872739 -410.24 0 762400 -410.24007 -410.24007 12.473858 11.105737 5.5389755 20.77686 -410.24007 0 762500 -410.24007 -410.24007 1.1727736 0.65897919 1.9679712 0.89137032 -410.24007 0 762600 -410.24007 -410.24007 -0.030205105 0.68726582 -0.63084029 -0.14704085 -410.24007 0 762700 -410.24007 -410.24007 -0.051025521 -0.0050256087 -0.046842039 -0.10120891 -410.24007 0 762800 -410.24007 -410.24007 -0.00049995749 0.0017772094 -0.0019689137 -0.0013081682 -410.24007 0 762892 -410.24007 -410.24007 -0.0028493622 -0.00041033013 -0.004751284 -0.0033864725 -410.24007 0 Loop time of 0.827974 on 1 procs for 649 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.235824296 -410.24007143 -410.24007143 Force two-norm initial, final = 0.812068 5.16958e-06 Force max component initial, final = 0.753083 4.06997e-06 Final line search alpha, max atom move = 1 4.06997e-06 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6948 | 0.6948 | 0.6948 | 0.0 | 83.92 Neigh | 0.035567 | 0.035567 | 0.035567 | 0.0 | 4.30 Comm | 0.025088 | 0.025088 | 0.025088 | 0.0 | 3.03 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.09 Other | | 0.07166 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 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 : 762892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762892 -410.14985 -410.14985 221.88571 -185.69489 -158.7126 1010.0646 -410.14985 0 762900 -410.15388 -410.15388 -79.121463 -11.970072 84.672333 -310.06665 -410.15388 0 763000 -410.15512 -410.15512 -2.6472545 24.63793 -25.375974 -7.2037195 -410.15512 0 763100 -410.15512 -410.15512 -0.039333341 0.10222628 0.71479531 -0.93502161 -410.15512 0 763200 -410.15512 -410.15512 0.23433152 0.47513351 0.38848543 -0.16062438 -410.15512 0 763251 -410.15512 -410.15512 -0.039762989 -0.007320222 -0.15066352 0.038694777 -410.15512 0 Loop time of 0.467185 on 1 procs for 359 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.149847348 -410.155122647 -410.155122647 Force two-norm initial, final = 0.938461 0.000150912 Force max component initial, final = 0.865159 0.000129083 Final line search alpha, max atom move = 1 0.000129083 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38245 | 0.38245 | 0.38245 | 0.0 | 81.86 Neigh | 0.030112 | 0.030112 | 0.030112 | 0.0 | 6.45 Comm | 0.014271 | 0.014271 | 0.014271 | 0.0 | 3.05 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.09 Other | | 0.03984 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22768 ave 22768 max 22768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22768 Ave neighs/atom = 196.276 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 : 763251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763251 -410.0623 -410.0623 224.85697 -275.07775 -125.57715 1075.2258 -410.0623 0 763300 -410.0678 -410.0678 82.176805 73.379414 142.06539 31.08561 -410.0678 0 763400 -410.06792 -410.06792 -0.53548888 -1.3011653 -0.37387807 0.068576788 -410.06792 0 763500 -410.06793 -410.06793 -0.6859616 -0.2490256 -0.84797127 -0.96088793 -410.06793 0 763600 -410.06793 -410.06793 -0.0020818052 -0.0058389366 -0.0019465784 0.0015400993 -410.06793 0 763700 -410.06793 -410.06793 -0.00027875357 -0.00032867998 -0.00029755477 -0.00021002596 -410.06793 0 763800 -410.06793 -410.06793 5.7484097e-07 3.3981772e-06 2.4468252e-07 -1.9183368e-06 -410.06793 0 763900 -410.06793 -410.06793 8.705903e-08 -1.6736332e-08 1.0679943e-07 1.7111399e-07 -410.06793 0 763987 -410.06793 -410.06793 3.1292949e-08 2.335053e-08 2.5160762e-08 4.5367554e-08 -410.06793 0 Loop time of 0.925401 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 = -410.06229829 -410.067925779 -410.067925779 Force two-norm initial, final = 1.00564 4.94164e-11 Force max component initial, final = 0.921185 3.88586e-11 Final line search alpha, max atom move = 1 3.88586e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78821 | 0.78821 | 0.78821 | 0.0 | 85.17 Neigh | 0.028887 | 0.028887 | 0.028887 | 0.0 | 3.12 Comm | 0.026448 | 0.026448 | 0.026448 | 0.0 | 2.86 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.09 Other | | 0.08086 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22756 ave 22756 max 22756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22756 Ave neighs/atom = 196.172 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 : 763987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763987 -409.97615 -409.97615 186.03794 -368.61633 -121.00179 1047.732 -409.97615 0 764000 -409.98072 -409.98072 -42.373314 -50.637744 -41.536711 -34.945488 -409.98072 0 764100 -409.98138 -409.98138 -2.1731905 3.8490909 -5.7152507 -4.6534117 -409.98138 0 764200 -409.98138 -409.98138 -0.15313614 -0.53406679 -0.21378504 0.28844341 -409.98138 0 764300 -409.98138 -409.98138 0.073450732 -0.061264414 -0.13652188 0.41813849 -409.98138 0 764400 -409.98138 -409.98138 0.050127362 0.16922656 0.015481376 -0.034325852 -409.98138 0 764461 -409.98138 -409.98138 -0.0033540634 -0.0044809638 0.0021359973 -0.0077172235 -409.98138 0 Loop time of 0.58091 on 1 procs for 474 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 = -409.976152026 -409.981384 -409.981384 Force two-norm initial, final = 1.00363 1.39646e-05 Force max component initial, final = 0.89783 6.61136e-06 Final line search alpha, max atom move = 1 6.61136e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48247 | 0.48247 | 0.48247 | 0.0 | 83.05 Neigh | 0.032655 | 0.032655 | 0.032655 | 0.0 | 5.62 Comm | 0.017224 | 0.017224 | 0.017224 | 0.0 | 2.96 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.08 Other | | 0.04794 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22772 ave 22772 max 22772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22772 Ave neighs/atom = 196.31 Neighbor list builds = 64 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764461 -409.96316 -409.96316 40.690218 13.244393 -108.18786 217.01412 -409.96316 0 764500 -409.96337 -409.96337 -15.906263 -21.020075 -6.5521711 -20.146543 -409.96337 0 764600 -409.96338 -409.96338 -0.10925855 -0.11581553 -0.016231542 -0.19572857 -409.96338 0 764700 -409.96338 -409.96338 0.51401786 0.54754695 0.85556475 0.13894189 -409.96338 0 764800 -409.96338 -409.96338 -0.0007326969 -0.0007280024 -0.000806852 -0.0006632363 -409.96338 0 764900 -409.96338 -409.96338 -1.1789627e-07 -1.008685e-07 -4.7101053e-08 -2.0571925e-07 -409.96338 0 765000 -409.96338 -409.96338 -2.0296023e-08 -1.5069119e-08 -2.0480049e-08 -2.5338902e-08 -409.96338 0 765053 -409.96338 -409.96338 4.7411797e-09 6.9165963e-09 8.5692858e-09 -1.2623431e-09 -409.96338 0 Loop time of 0.67315 on 1 procs for 592 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.96315569 -409.963376446 -409.963376446 Force two-norm initial, final = 0.216432 1.05145e-11 Force max component initial, final = 0.186 7.34542e-12 Final line search alpha, max atom move = 1 7.34542e-12 Iterations, force evaluations = 592 1183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58257 | 0.58257 | 0.58257 | 0.0 | 86.54 Neigh | 0.013287 | 0.013287 | 0.013287 | 0.0 | 1.97 Comm | 0.019071 | 0.019071 | 0.019071 | 0.0 | 2.83 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.09 Other | | 0.05747 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22776 ave 22776 max 22776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22776 Ave neighs/atom = 196.345 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765053 -409.87481 -409.87481 124.46223 -444.44517 -150.59495 968.42681 -409.87481 0 765100 -409.87927 -409.87927 -2.3548568 -5.978618 -0.62031428 -0.46563819 -409.87927 0 765200 -409.87936 -409.87936 -2.5115683 -3.0532542 -3.4747108 -1.00674 -409.87936 0 765300 -409.87936 -409.87936 -2.1176384 -0.2998246 -4.543854 -1.5092365 -409.87936 0 765400 -409.87936 -409.87936 0.70070305 0.65925697 1.3727796 0.070072544 -409.87936 0 765500 -409.87936 -409.87936 0.06039273 0.22248997 -0.096550606 0.055238824 -409.87936 0 765600 -409.87936 -409.87936 0.0086593169 0.011409202 0.011111083 0.003457666 -409.87936 0 765700 -409.87936 -409.87936 2.6670508e-05 2.3690169e-05 3.1179635e-05 2.514172e-05 -409.87936 0 765800 -409.87936 -409.87936 -2.0311992e-07 3.0305383e-06 -9.2493521e-07 -2.7149628e-06 -409.87936 0 765900 -409.87936 -409.87936 -3.8648668e-09 -8.5111414e-10 -2.4729831e-09 -8.2705032e-09 -409.87936 0 765961 -409.87936 -409.87936 -1.0210989e-09 -1.4330711e-09 -1.1224261e-09 -5.0779949e-10 -409.87936 0 Loop time of 1.10995 on 1 procs for 908 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.87481209 -409.879361149 -409.879361149 Force two-norm initial, final = 0.964895 2.81333e-12 Force max component initial, final = 0.830061 1.22887e-12 Final line search alpha, max atom move = 1 1.22887e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95223 | 0.95223 | 0.95223 | 0.0 | 85.79 Neigh | 0.029408 | 0.029408 | 0.029408 | 0.0 | 2.65 Comm | 0.031654 | 0.031654 | 0.031654 | 0.0 | 2.85 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.09 Other | | 0.09552 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22988 ave 22988 max 22988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22988 Ave neighs/atom = 198.172 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 : 765961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765961 -409.79992 -409.79992 102.07226 -414.99643 -136.93322 858.14643 -409.79992 0 766000 -409.80338 -409.80338 0.081192854 -46.876856 54.583635 -7.4632002 -409.80338 0 766100 -409.80354 -409.80354 0.57746483 -0.3616839 -0.70074406 2.7948224 -409.80354 0 766200 -409.80354 -409.80354 2.0377198 2.2698808 -0.85674867 4.7000274 -409.80354 0 766300 -409.80354 -409.80354 -0.0015829593 -0.51690158 -0.15521798 0.66737068 -409.80354 0 766400 -409.80354 -409.80354 0.00041339875 -0.011799744 0.012180751 0.00085918924 -409.80354 0 766500 -409.80354 -409.80354 -5.0158079e-06 -7.4765569e-06 -4.5986546e-05 3.8415679e-05 -409.80354 0 766600 -409.80354 -409.80354 -1.718453e-06 2.4134248e-06 -6.9585906e-06 -6.1019307e-07 -409.80354 0 766700 -409.80354 -409.80354 3.8569502e-09 2.8037219e-09 1.1153595e-08 -2.3864666e-09 -409.80354 0 766713 -409.80354 -409.80354 6.0134712e-09 2.3524592e-09 5.9751536e-09 9.7128007e-09 -409.80354 0 Loop time of 0.916645 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 = -409.799922879 -409.803539862 -409.803539862 Force two-norm initial, final = 0.863788 1.4251e-11 Force max component initial, final = 0.735648 8.32442e-12 Final line search alpha, max atom move = 1 8.32442e-12 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78053 | 0.78053 | 0.78053 | 0.0 | 85.15 Neigh | 0.031061 | 0.031061 | 0.031061 | 0.0 | 3.39 Comm | 0.026266 | 0.026266 | 0.026266 | 0.0 | 2.87 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.09 Other | | 0.07781 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22976 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 198.069 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 : 766713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766713 -409.73528 -409.73528 78.834028 -369.12498 -123.74982 729.37688 -409.73528 0 766800 -409.73792 -409.73792 0.86367169 -12.831879 2.7478303 12.675064 -409.73792 0 766900 -409.73792 -409.73792 -0.86935585 -0.66693801 -0.6973926 -1.2437369 -409.73792 0 767000 -409.73792 -409.73792 -0.47002391 -0.33008346 -0.13937141 -0.94061686 -409.73792 0 767100 -409.73792 -409.73792 0.55438589 -0.3341734 1.5985229 0.39880819 -409.73792 0 767200 -409.73792 -409.73792 0.045556105 0.059314659 0.0072580425 0.070095614 -409.73792 0 767300 -409.73792 -409.73792 0.028516369 0.0045997557 0.048371962 0.032577388 -409.73792 0 767400 -409.73792 -409.73792 0.0048419379 0.0055428371 0.0068457001 0.0021372765 -409.73792 0 767500 -409.73792 -409.73792 1.319006e-05 -0.0006026626 0.00052180175 0.00012043103 -409.73792 0 767600 -409.73792 -409.73792 1.7022019e-08 4.5624185e-08 2.4459984e-08 -1.901811e-08 -409.73792 0 767700 -409.73792 -409.73792 1.3653657e-08 3.1726442e-08 -4.010666e-08 4.9341188e-08 -409.73792 0 767800 -409.73792 -409.73792 -2.8114367e-08 -3.3526769e-08 -3.3656866e-08 -1.7159467e-08 -409.73792 0 767900 -409.73792 -409.73792 -5.856565e-10 3.2941227e-10 -3.4174205e-09 1.3310388e-09 -409.73792 0 767921 -409.73792 -409.73792 -4.2106771e-09 -5.2583072e-09 1.4070865e-10 -7.5144327e-09 -409.73792 0 Loop time of 1.48985 on 1 procs for 1208 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.735279701 -409.737920744 -409.737920744 Force two-norm initial, final = 0.741867 7.99229e-12 Force max component initial, final = 0.625347 6.44142e-12 Final line search alpha, max atom move = 1 6.44142e-12 Iterations, force evaluations = 1208 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2887 | 1.2887 | 1.2887 | 0.0 | 86.50 Neigh | 0.026596 | 0.026596 | 0.026596 | 0.0 | 1.79 Comm | 0.042507 | 0.042507 | 0.042507 | 0.0 | 2.85 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.02 Modify | 0.001317 | 0.001317 | 0.001317 | 0.0 | 0.09 Other | | 0.1305 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22972 ave 22972 max 22972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22972 Ave neighs/atom = 198.034 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 : 767921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767921 -409.68191 -409.68191 70.476303 -297.43155 -102.10039 610.96085 -409.68191 0 768000 -409.68371 -409.68371 -11.451564 -13.148403 -0.26522423 -20.941064 -409.68371 0 768100 -409.68372 -409.68372 -0.12212371 -0.12982661 -0.67375572 0.4372112 -409.68372 0 768200 -409.68372 -409.68372 0.48364643 0.82987478 0.94496464 -0.32390014 -409.68372 0 768300 -409.68372 -409.68372 -0.0068615873 0.00043882243 -0.0068284921 -0.014195092 -409.68372 0 768400 -409.68372 -409.68372 -0.00040476225 -0.00019355252 -0.00038771443 -0.00063301981 -409.68372 0 768500 -409.68372 -409.68372 -6.4746734e-05 -1.1695166e-05 -0.00019178753 9.242495e-06 -409.68372 0 768600 -409.68372 -409.68372 -2.9396457e-06 5.9138827e-07 -5.5822457e-06 -3.8280797e-06 -409.68372 0 768700 -409.68372 -409.68372 -3.9102157e-08 1.0259276e-07 -1.0737406e-07 -1.1252518e-07 -409.68372 0 768773 -409.68372 -409.68372 6.0870637e-09 6.779251e-09 8.0761998e-09 3.4057404e-09 -409.68372 0 Loop time of 1.06209 on 1 procs for 852 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.681907995 -409.683720909 -409.683720909 Force two-norm initial, final = 0.616444 9.88157e-12 Force max component initial, final = 0.523881 6.9257e-12 Final line search alpha, max atom move = 1 6.9257e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9102 | 0.9102 | 0.9102 | 0.0 | 85.70 Neigh | 0.028783 | 0.028783 | 0.028783 | 0.0 | 2.71 Comm | 0.030295 | 0.030295 | 0.030295 | 0.0 | 2.85 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.09 Other | | 0.09171 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22992 ave 22992 max 22992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22992 Ave neighs/atom = 198.207 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 : 768773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768773 -409.64057 -409.64057 56.582298 -222.82794 -83.977629 476.55247 -409.64057 0 768800 -409.64161 -409.64161 -10.800094 7.1437552 -23.676995 -15.867043 -409.64161 0 768900 -409.64166 -409.64166 0.34372085 0.088180454 0.15078439 0.79219772 -409.64166 0 769000 -409.64166 -409.64166 1.1625694 1.2406145 1.5099471 0.7371466 -409.64166 0 769100 -409.64166 -409.64166 0.092804815 0.024218237 0.17115426 0.083041951 -409.64166 0 769200 -409.64166 -409.64166 0.053040293 0.18633348 0.046316737 -0.073529342 -409.64166 0 769300 -409.64166 -409.64166 0.0095561794 0.014213856 0.027202576 -0.012747894 -409.64166 0 769400 -409.64166 -409.64166 0.0072708325 0.0053988731 0.00092027774 0.015493347 -409.64166 0 769500 -409.64166 -409.64166 0.00018321917 0.0064357176 -0.0046870791 -0.0011989809 -409.64166 0 769600 -409.64166 -409.64166 9.9991211e-07 9.5971163e-07 1.0998722e-06 9.4015253e-07 -409.64166 0 769700 -409.64166 -409.64166 -1.0651311e-07 -1.4716708e-07 -6.6481821e-08 -1.0589043e-07 -409.64166 0 769800 -409.64166 -409.64166 3.0838008e-09 -2.1179148e-09 4.7639608e-09 6.6053565e-09 -409.64166 0 769900 -409.64166 -409.64166 -7.6439161e-10 3.9159435e-09 -8.5836086e-09 2.3744903e-09 -409.64166 0 770000 -409.64166 -409.64166 1.8377069e-09 -5.9449714e-10 1.459812e-09 4.6478058e-09 -409.64166 0 770006 -409.64166 -409.64166 1.2037643e-09 9.8801014e-10 8.7879344e-10 1.7444893e-09 -409.64166 0 Loop time of 1.5262 on 1 procs for 1233 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.640568821 -409.641661389 -409.641661389 Force two-norm initial, final = 0.47798 2.44217e-12 Force max component initial, final = 0.40867 1.49583e-12 Final line search alpha, max atom move = 1 1.49583e-12 Iterations, force evaluations = 1233 2466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.323 | 1.323 | 1.323 | 0.0 | 86.68 Neigh | 0.025822 | 0.025822 | 0.025822 | 0.0 | 1.69 Comm | 0.042445 | 0.042445 | 0.042445 | 0.0 | 2.78 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.02 Modify | 0.0013068 | 0.0013068 | 0.0013068 | 0.0 | 0.09 Other | | 0.1334 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23008 ave 23008 max 23008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23008 Ave neighs/atom = 198.345 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770006 -409.61165 -409.61165 39.898837 -145.65674 -67.985486 333.33874 -409.61165 0 770100 -409.61219 -409.61219 6.9354111 6.6629854 -0.10505165 14.248299 -409.61219 0 770200 -409.61219 -409.61219 0.17976141 0.61850455 0.60879253 -0.68801284 -409.61219 0 770300 -409.61219 -409.61219 -0.38452419 -0.821052 -0.075067788 -0.25745277 -409.61219 0 770400 -409.61219 -409.61219 -0.0033573514 -0.0019297295 0.0037854302 -0.011927755 -409.61219 0 770500 -409.61219 -409.61219 -0.00048506174 -0.00058024728 -0.00024566768 -0.00062927026 -409.61219 0 770600 -409.61219 -409.61219 -2.9466233e-05 2.0444047e-06 -5.3361272e-05 -3.7081833e-05 -409.61219 0 770694 -409.61219 -409.61219 -3.9876413e-06 -1.2530059e-05 7.1362136e-06 -6.5690789e-06 -409.61219 0 Loop time of 0.861286 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 = -409.611654818 -409.612190825 -409.612190825 Force two-norm initial, final = 0.332257 1.36901e-08 Force max component initial, final = 0.28588 1.07475e-08 Final line search alpha, max atom move = 1 1.07475e-08 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7396 | 0.7396 | 0.7396 | 0.0 | 85.87 Neigh | 0.021574 | 0.021574 | 0.021574 | 0.0 | 2.50 Comm | 0.024447 | 0.024447 | 0.024447 | 0.0 | 2.84 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.09 Other | | 0.07479 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23020 ave 23020 max 23020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23020 Ave neighs/atom = 198.448 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 : 770694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770694 -409.59541 -409.59541 21.876889 -66.847932 -53.39794 185.87654 -409.59541 0 770700 -409.59554 -409.59554 3.7548971 15.476275 -16.731988 12.520404 -409.59554 0 770800 -409.59558 -409.59558 -1.4627579 -3.9235146 -0.33445209 -0.13030698 -409.59558 0 770900 -409.59558 -409.59558 -1.8649111 0.42369666 -3.6200732 -2.3983567 -409.59558 0 771000 -409.59558 -409.59558 -0.68102344 0.00061973626 -0.82490431 -1.2187857 -409.59558 0 771100 -409.59558 -409.59558 -0.19385125 -0.13334785 -0.34074395 -0.10746196 -409.59558 0 771200 -409.59558 -409.59558 -0.1202524 0.011600255 -0.053799942 -0.31855751 -409.59558 0 771300 -409.59558 -409.59558 -0.0079537213 -0.0013862054 -0.0077925933 -0.014682365 -409.59558 0 771400 -409.59558 -409.59558 0.0037332723 0.0037210148 0.0038789604 0.0035998418 -409.59558 0 771500 -409.59558 -409.59558 -2.429069e-07 -1.5077368e-07 1.2613909e-06 -1.839338e-06 -409.59558 0 771600 -409.59558 -409.59558 -2.0013512e-09 -4.6191363e-09 -3.9150772e-09 2.5301598e-09 -409.59558 0 771637 -409.59558 -409.59558 2.0611107e-09 2.2310858e-09 6.6756801e-09 -2.723434e-09 -409.59558 0 Loop time of 1.15799 on 1 procs for 943 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.595407045 -409.595579255 -409.595579255 Force two-norm initial, final = 0.184126 7.01998e-12 Force max component initial, final = 0.159421 5.72583e-12 Final line search alpha, max atom move = 1 5.72583e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0134 | 1.0134 | 1.0134 | 0.0 | 87.52 Neigh | 0.0082865 | 0.0082865 | 0.0082865 | 0.0 | 0.72 Comm | 0.032002 | 0.032002 | 0.032002 | 0.0 | 2.76 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.02 Modify | 0.0010543 | 0.0010543 | 0.0010543 | 0.0 | 0.09 Other | | 0.1029 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23024 ave 23024 max 23024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23024 Ave neighs/atom = 198.483 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 : 771637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771637 -409.59196 -409.59196 3.7000468 12.867039 -39.604024 37.837126 -409.59196 0 771700 -409.59198 -409.59198 0.64854398 -0.094683617 0.45499298 1.5853226 -409.59198 0 771800 -409.59198 -409.59198 0.20333587 -0.308345 1.1732626 -0.25490994 -409.59198 0 771875 -409.59198 -409.59198 -0.055817841 -0.043408039 -0.13744134 0.013395857 -409.59198 0 Loop time of 0.311188 on 1 procs for 238 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.591961435 -409.591975823 -409.591975823 Force two-norm initial, final = 0.0508881 0.000124622 Force max component initial, final = 0.0339684 0.000117888 Final line search alpha, max atom move = 1 0.000117888 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27162 | 0.27162 | 0.27162 | 0.0 | 87.29 Neigh | 0.0026538 | 0.0026538 | 0.0026538 | 0.0 | 0.85 Comm | 0.0086174 | 0.0086174 | 0.0086174 | 0.0 | 2.77 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.09 Other | | 0.02795 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23008 ave 23008 max 23008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23008 Ave neighs/atom = 198.345 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771875 -409.60137 -409.60137 -13.643569 92.875611 -26.192318 -107.614 -409.60137 0 771900 -409.60144 -409.60144 -0.26313163 -0.70414478 -0.17375183 0.088501729 -409.60144 0 772000 -409.60144 -409.60144 0.036474673 -0.057958728 0.081077144 0.086305603 -409.60144 0 772100 -409.60144 -409.60144 -0.036837949 -0.082114472 -0.09332324 0.064923866 -409.60144 0 772200 -409.60144 -409.60144 -0.06068039 -0.0072443193 -0.12453358 -0.050263271 -409.60144 0 772300 -409.60144 -409.60144 0.0020157347 0.006902413 0.00056426507 -0.0014194739 -409.60144 0 772400 -409.60144 -409.60144 0.0012209396 0.0023184491 -0.0030900693 0.0044344388 -409.60144 0 772500 -409.60144 -409.60144 5.8782741e-05 5.6123716e-05 0.00012444776 -4.2232477e-06 -409.60144 0 772600 -409.60144 -409.60144 -1.1969845e-06 -1.942059e-06 -1.7658045e-07 -1.4723141e-06 -409.60144 0 772673 -409.60144 -409.60144 1.0688133e-10 -7.4562715e-09 7.7950603e-09 -1.8144818e-11 -409.60144 0 Loop time of 1.00479 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 = -409.601374585 -409.601439221 -409.601439221 Force two-norm initial, final = 0.128295 1.02971e-11 Force max component initial, final = 0.0923013 6.68601e-12 Final line search alpha, max atom move = 1 6.68601e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87961 | 0.87961 | 0.87961 | 0.0 | 87.54 Neigh | 0.0075519 | 0.0075519 | 0.0075519 | 0.0 | 0.75 Comm | 0.027629 | 0.027629 | 0.027629 | 0.0 | 2.75 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.09 Other | | 0.08892 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22988 ave 22988 max 22988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22988 Ave neighs/atom = 198.172 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 : 772673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772673 -409.62363 -409.62363 -28.982941 172.85138 -12.222867 -247.57734 -409.62363 0 772700 -409.62392 -409.62392 5.4302043 16.606865 -1.9136868 1.5974344 -409.62392 0 772800 -409.62394 -409.62394 10.150924 6.4539319 5.7678967 18.230944 -409.62394 0 772900 -409.62394 -409.62394 0.73619908 1.3170862 0.65077809 0.24073295 -409.62394 0 773000 -409.62394 -409.62394 -0.35018956 -0.19055357 -0.14537633 -0.71463878 -409.62394 0 773100 -409.62394 -409.62394 -0.017122397 -0.06405569 -0.014454462 0.02714296 -409.62394 0 773200 -409.62394 -409.62394 -0.00036653945 0.00027772631 -9.6078651e-05 -0.001281266 -409.62394 0 773300 -409.62394 -409.62394 -1.2939164e-05 -6.9993296e-05 -4.5376607e-05 7.6552411e-05 -409.62394 0 773393 -409.62394 -409.62394 4.4542017e-07 -4.8139153e-07 1.8772134e-06 -5.9561402e-08 -409.62394 0 Loop time of 0.918925 on 1 procs for 720 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.623628384 -409.623944301 -409.623944301 Force two-norm initial, final = 0.269317 4.32291e-09 Force max component initial, final = 0.212345 1.61008e-09 Final line search alpha, max atom move = 1 1.61008e-09 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76669 | 0.76669 | 0.76669 | 0.0 | 83.43 Neigh | 0.047363 | 0.047363 | 0.047363 | 0.0 | 5.15 Comm | 0.026936 | 0.026936 | 0.026936 | 0.0 | 2.93 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.08 Other | | 0.07701 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22992 ave 22992 max 22992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22992 Ave neighs/atom = 198.207 Neighbor list builds = 92 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773393 -409.65861 -409.65861 -41.429911 252.27429 2.437303 -379.00132 -409.65861 0 773400 -409.6592 -409.6592 20.185886 -3.4617628 -5.1434503 69.16287 -409.6592 0 773500 -409.65935 -409.65935 -12.726443 -2.6858198 -4.8072357 -30.686274 -409.65935 0 773600 -409.65936 -409.65936 -6.5417881 -7.9518191 -8.2499556 -3.4235895 -409.65936 0 773700 -409.65937 -409.65937 1.9239786 2.0421506 2.1025578 1.6272273 -409.65937 0 773800 -409.65937 -409.65937 -0.064906052 -0.065456692 -0.10777001 -0.02149145 -409.65937 0 773900 -409.65937 -409.65937 -0.018946791 -0.099391783 0.018105528 0.024445883 -409.65937 0 774000 -409.65937 -409.65937 -0.018757764 0.0075047828 -0.01325453 -0.050523546 -409.65937 0 774100 -409.65937 -409.65937 0.00044481376 0.0042245881 -0.0063980283 0.0035078815 -409.65937 0 774200 -409.65937 -409.65937 1.1525966e-05 1.0530021e-05 1.3184109e-05 1.0863768e-05 -409.65937 0 774300 -409.65937 -409.65937 -8.5797154e-09 -4.0590003e-09 -8.2351996e-09 -1.3444946e-08 -409.65937 0 774315 -409.65937 -409.65937 2.1965778e-09 -1.7967486e-09 5.8136475e-09 2.5728344e-09 -409.65937 0 Loop time of 1.21826 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 = -409.658613564 -409.659365701 -409.659365701 Force two-norm initial, final = 0.40634 6.44484e-12 Force max component initial, final = 0.325052 4.98607e-12 Final line search alpha, max atom move = 1 4.98607e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97826 | 0.97826 | 0.97826 | 0.0 | 80.30 Neigh | 0.10345 | 0.10345 | 0.10345 | 0.0 | 8.49 Comm | 0.037525 | 0.037525 | 0.037525 | 0.0 | 3.08 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.08 Other | | 0.09785 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22996 ave 22996 max 22996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22996 Ave neighs/atom = 198.241 Neighbor list builds = 186 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 : 774315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774315 -409.70609 -409.70609 -49.729365 330.82994 18.528059 -498.54609 -409.70609 0 774400 -409.70741 -409.70741 31.01842 34.142798 38.069027 20.843435 -409.70741 0 774500 -409.70743 -409.70743 4.5105347 6.9381936 7.4232903 -0.82987975 -409.70743 0 774600 -409.70744 -409.70744 -1.1369538 -0.92116656 -0.93278815 -1.5569066 -409.70744 0 774700 -409.70744 -409.70744 0.61481221 0.88567019 0.4573134 0.50145305 -409.70744 0 774800 -409.70744 -409.70744 -0.006710048 0.094706756 0.42194478 -0.53678168 -409.70744 0 774900 -409.70744 -409.70744 -0.00072761623 0.0020781282 -0.0024343786 -0.0018265983 -409.70744 0 775000 -409.70744 -409.70744 -8.4865267e-05 0.00025866492 -2.8141727e-05 -0.00048511899 -409.70744 0 775100 -409.70744 -409.70744 -2.1141553e-08 -1.5727302e-08 1.9497828e-08 -6.7195184e-08 -409.70744 0 775189 -409.70744 -409.70744 1.8183096e-08 1.2857065e-08 2.4506164e-09 3.9241606e-08 -409.70744 0 Loop time of 1.14579 on 1 procs for 874 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.706091119 -409.707436688 -409.707436688 Force two-norm initial, final = 0.534677 3.56793e-11 Force max component initial, final = 0.427551 3.3658e-11 Final line search alpha, max atom move = 1 3.3658e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91588 | 0.91588 | 0.91588 | 0.0 | 79.93 Neigh | 0.10337 | 0.10337 | 0.10337 | 0.0 | 9.02 Comm | 0.035395 | 0.035395 | 0.035395 | 0.0 | 3.09 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.08 Other | | 0.09004 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22992 ave 22992 max 22992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22992 Ave neighs/atom = 198.207 Neighbor list builds = 200 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775189 -409.76563 -409.76563 -50.289174 411.06351 37.116575 -599.04761 -409.76563 0 775200 -409.7674 -409.7674 235.47802 214.10855 236.65087 255.67463 -409.7674 0 775300 -409.76767 -409.76767 9.1341209 5.0128836 1.5400547 20.849424 -409.76767 0 775400 -409.76767 -409.76767 1.9744512 3.629499 4.0782089 -1.7843544 -409.76767 0 775500 -409.76768 -409.76768 -0.76057528 -0.64886436 -0.64646893 -0.98639256 -409.76768 0 775600 -409.76768 -409.76768 0.035046605 -0.042959724 -0.091851484 0.23995102 -409.76768 0 775700 -409.76768 -409.76768 0.071007105 0.11182894 0.13094815 -0.029755778 -409.76768 0 775800 -409.76768 -409.76768 -0.011609573 -0.019711501 -0.022196713 0.0070794952 -409.76768 0 775900 -409.76768 -409.76768 -1.0800958e-05 1.0925181e-05 -7.2977253e-05 2.9649198e-05 -409.76768 0 776000 -409.76768 -409.76768 -1.8364181e-08 2.8713376e-08 1.8849479e-09 -8.5690866e-08 -409.76768 0 776100 -409.76768 -409.76768 -9.3530501e-09 2.4201651e-08 -1.4236997e-08 -3.8023805e-08 -409.76768 0 776200 -409.76768 -409.76768 5.0239848e-09 2.0307823e-09 8.9195339e-09 4.1216383e-09 -409.76768 0 776231 -409.76768 -409.76768 1.5500038e-09 1.5833254e-09 1.6296098e-09 1.4370763e-09 -409.76768 0 Loop time of 1.34369 on 1 procs for 1042 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.76562699 -409.767675974 -409.767675974 Force two-norm initial, final = 0.650123 2.69122e-12 Force max component initial, final = 0.513697 1.3974e-12 Final line search alpha, max atom move = 1 1.3974e-12 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.12 | 1.12 | 1.12 | 0.0 | 83.35 Neigh | 0.071651 | 0.071651 | 0.071651 | 0.0 | 5.33 Comm | 0.039392 | 0.039392 | 0.039392 | 0.0 | 2.93 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.02 Modify | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 0.08 Other | | 0.1113 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22988 ave 22988 max 22988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22988 Ave neighs/atom = 198.172 Neighbor list builds = 124 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776231 -409.83617 -409.83617 -82.247257 436.35784 52.016614 -735.11623 -409.83617 0 776300 -409.83909 -409.83909 21.214238 7.7400071 34.339812 21.562896 -409.83909 0 776400 -409.83913 -409.83913 -0.49470121 -0.88756269 -0.93907395 0.34253303 -409.83913 0 776500 -409.83913 -409.83913 -0.60992385 0.028624718 -0.90038223 -0.95801404 -409.83913 0 776600 -409.83913 -409.83913 -0.096396163 -0.20632471 -0.12277711 0.039913332 -409.83913 0 776700 -409.83913 -409.83913 -0.068743654 -0.085369416 -0.085981437 -0.03488011 -409.83913 0 776800 -409.83913 -409.83913 0.12368995 0.17814707 0.1095449 0.083377894 -409.83913 0 776900 -409.83913 -409.83913 0.00072911997 -0.0034971588 -0.0001602211 0.0058447398 -409.83913 0 777000 -409.83913 -409.83913 2.2506055e-08 7.0123116e-07 -1.0503207e-07 -5.2868092e-07 -409.83913 0 777100 -409.83913 -409.83913 -9.1314813e-09 -1.2640157e-08 -2.785151e-08 1.3097223e-08 -409.83913 0 777106 -409.83913 -409.83913 -2.1335537e-09 -4.1300215e-09 -4.5303607e-09 2.2597212e-09 -409.83913 0 Loop time of 1.13239 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 = -409.836171532 -409.839127751 -409.839127751 Force two-norm initial, final = 0.765491 6.22124e-12 Force max component initial, final = 0.630315 3.88432e-12 Final line search alpha, max atom move = 1 3.88432e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95169 | 0.95169 | 0.95169 | 0.0 | 84.04 Neigh | 0.049851 | 0.049851 | 0.049851 | 0.0 | 4.40 Comm | 0.033445 | 0.033445 | 0.033445 | 0.0 | 2.95 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.0010123 | 0.0010123 | 0.0010123 | 0.0 | 0.09 Other | | 0.09621 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 Neighbor list builds = 88 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 : 777106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777106 -409.91611 -409.91611 -109.38814 451.24235 70.486769 -849.89354 -409.91611 0 777200 -409.91997 -409.91997 0.96413281 -24.155223 -7.3451307 34.392752 -409.91997 0 777300 -409.91997 -409.91997 0.71470284 3.696164 1.6481612 -3.2002167 -409.91997 0 777400 -409.91997 -409.91997 -0.28299506 -0.71589034 -0.56363769 0.43054286 -409.91997 0 777500 -409.91997 -409.91997 0.10560871 0.096898916 0.053028988 0.16689823 -409.91997 0 777600 -409.91997 -409.91997 0.0027085275 -0.089233096 0.019849695 0.077508984 -409.91997 0 777678 -409.91997 -409.91997 -0.00041157132 -0.0016859177 -0.00023403715 0.00068524093 -409.91997 0 Loop time of 0.74027 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 = -409.916111987 -409.919970738 -409.919970738 Force two-norm initial, final = 0.862367 3.41224e-06 Force max component initial, final = 0.728635 1.44469e-06 Final line search alpha, max atom move = 1 1.44469e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62531 | 0.62531 | 0.62531 | 0.0 | 84.47 Neigh | 0.029835 | 0.029835 | 0.029835 | 0.0 | 4.03 Comm | 0.021364 | 0.021364 | 0.021364 | 0.0 | 2.89 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.01 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.09 Other | | 0.06301 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22785 ave 22785 max 22785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22785 Ave neighs/atom = 196.422 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 : 777678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777678 -410.0028 -410.0028 -177.6308 376.23221 85.768425 -994.89304 -410.0028 0 777700 -410.00739 -410.00739 -11.537256 -25.515634 -34.837035 25.740902 -410.00739 0 777800 -410.00778 -410.00778 -0.52182214 -0.41104372 -0.87456993 -0.27985277 -410.00778 0 777900 -410.00779 -410.00779 0.3116167 -0.73888426 -0.28417933 1.9579137 -410.00779 0 778000 -410.00779 -410.00779 0.11498468 0.046004438 0.20929905 0.089650548 -410.00779 0 778100 -410.00779 -410.00779 -0.18914444 -0.15918753 -0.054505193 -0.35374059 -410.00779 0 778135 -410.00779 -410.00779 0.026722361 0.0064641761 0.033185429 0.040517478 -410.00779 0 Loop time of 0.6099 on 1 procs for 457 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.002800928 -410.007787292 -410.007787292 Force two-norm initial, final = 0.95359 4.76974e-05 Force max component initial, final = 0.852818 3.47399e-05 Final line search alpha, max atom move = 1 3.47399e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51042 | 0.51042 | 0.51042 | 0.0 | 83.69 Neigh | 0.029309 | 0.029309 | 0.029309 | 0.0 | 4.81 Comm | 0.017727 | 0.017727 | 0.017727 | 0.0 | 2.91 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.08 Other | | 0.05182 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22784 ave 22784 max 22784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22784 Ave neighs/atom = 196.414 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 : 778135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778135 -410.09389 -410.09389 -278.26402 209.48856 89.574526 -1133.8551 -410.09389 0 778200 -410.09989 -410.09989 10.57952 6.1044552 -27.58464 53.218746 -410.09989 0 778300 -410.09998 -410.09998 2.5987661 4.2395298 1.6110756 1.9456929 -410.09998 0 778400 -410.09998 -410.09998 -3.3116207 -3.8829337 -4.6784712 -1.3734572 -410.09998 0 778500 -410.09998 -410.09998 0.91326113 -0.90882239 0.65070138 2.9979044 -410.09998 0 778600 -410.09998 -410.09998 -0.053638764 -0.069485068 -0.16494894 0.073517716 -410.09998 0 778700 -410.09998 -410.09998 -0.0032456268 -0.0082996422 -4.5458414e-05 -0.0013917798 -410.09998 0 778800 -410.09998 -410.09998 -0.00019103622 -0.00035645299 -0.00056917374 0.00035251805 -410.09998 0 778900 -410.09998 -410.09998 -2.5129574e-07 8.6022389e-06 -1.2326137e-05 2.9700112e-06 -410.09998 0 778901 -410.09998 -410.09998 -7.8877053e-08 2.253544e-07 5.5867409e-07 -1.0206596e-06 -410.09998 0 Loop time of 0.995553 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 = -410.09388866 -410.099980874 -410.099980874 Force two-norm initial, final = 1.03294 2.70174e-09 Force max component initial, final = 0.971726 8.74909e-10 Final line search alpha, max atom move = 1 8.74909e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82531 | 0.82531 | 0.82531 | 0.0 | 82.90 Neigh | 0.058217 | 0.058217 | 0.058217 | 0.0 | 5.85 Comm | 0.02913 | 0.02913 | 0.02913 | 0.0 | 2.93 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.09 Other | | 0.08187 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22800 ave 22800 max 22800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22800 Ave neighs/atom = 196.552 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 : 778901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778901 -410.18773 -410.18773 -367.32887 6.9421474 112.57782 -1221.5066 -410.18773 0 779000 -410.1945 -410.1945 -1.349162 6.5189321 -19.542692 8.9762735 -410.1945 0 779100 -410.19455 -410.19455 -0.46802372 -0.19002477 -0.48900052 -0.72504586 -410.19455 0 779200 -410.19455 -410.19455 0.2919796 1.2549347 -0.61352647 0.23453062 -410.19455 0 779300 -410.19455 -410.19455 0.13493418 0.28784907 -0.12081615 0.2377696 -410.19455 0 779400 -410.19455 -410.19455 -0.0066466014 0.025986449 -0.028808765 -0.017117488 -410.19455 0 779500 -410.19455 -410.19455 -8.0774511e-05 1.2777657e-05 0.00094761389 -0.0012027151 -410.19455 0 779600 -410.19455 -410.19455 -1.4449217e-07 -1.7554014e-06 8.2118833e-07 5.0073657e-07 -410.19455 0 779700 -410.19455 -410.19455 7.1210301e-09 1.2981903e-08 3.2182643e-09 5.1629234e-09 -410.19455 0 779800 -410.19455 -410.19455 -3.9298848e-10 -5.1368312e-09 7.9927874e-09 -4.0349216e-09 -410.19455 0 779809 -410.19455 -410.19455 4.6266597e-09 -7.964626e-10 5.6258618e-09 9.0505798e-09 -410.19455 0 Loop time of 1.18382 on 1 procs for 908 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.187733864 -410.194549174 -410.194549174 Force two-norm initial, final = 1.09347 9.27495e-12 Force max component initial, final = 1.04654 7.75557e-12 Final line search alpha, max atom move = 1 7.75557e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98621 | 0.98621 | 0.98621 | 0.0 | 83.31 Neigh | 0.063486 | 0.063486 | 0.063486 | 0.0 | 5.36 Comm | 0.034686 | 0.034686 | 0.034686 | 0.0 | 2.93 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.02 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.08 Other | | 0.09823 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22792 ave 22792 max 22792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22792 Ave neighs/atom = 196.483 Neighbor list builds = 114 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779809 -410.28202 -410.28202 -402.1455 -163.11024 142.61774 -1185.944 -410.28202 0 779900 -410.28846 -410.28846 -3.9522741 -6.9910378 -0.83153679 -4.0342477 -410.28846 0 780000 -410.28846 -410.28846 0.75598192 0.91732835 0.74226393 0.6083535 -410.28846 0 780100 -410.28846 -410.28846 0.24134419 0.45552793 0.25254674 0.015957918 -410.28846 0 780200 -410.28846 -410.28846 0.077106555 0.29968929 0.041994994 -0.11036462 -410.28846 0 780300 -410.28846 -410.28846 0.054530683 -0.03262645 0.14929874 0.046919762 -410.28846 0 780400 -410.28846 -410.28846 0.03601567 0.051323996 0.012948999 0.043774016 -410.28846 0 780500 -410.28846 -410.28846 0.027396899 -0.013828055 0.043302892 0.05271586 -410.28846 0 780572 -410.28846 -410.28846 -9.865787e-05 0.00033040271 9.5324391e-05 -0.00072170071 -410.28846 0 Loop time of 0.933617 on 1 procs for 763 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.282018443 -410.288464049 -410.288464049 Force two-norm initial, final = 1.07386 1.58175e-06 Force max component initial, final = 1.0157 6.18198e-07 Final line search alpha, max atom move = 1 6.18198e-07 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80177 | 0.80177 | 0.80177 | 0.0 | 85.88 Neigh | 0.025765 | 0.025765 | 0.025765 | 0.0 | 2.76 Comm | 0.026056 | 0.026056 | 0.026056 | 0.0 | 2.79 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.09 Other | | 0.07907 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22816 ave 22816 max 22816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22816 Ave neighs/atom = 196.69 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 : 780572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780572 -410.3694 -410.3694 -378.02697 -261.26095 167.33606 -1040.156 -410.3694 0 780600 -410.37415 -410.37415 28.576263 31.306234 18.931762 35.490794 -410.37415 0 780700 -410.37444 -410.37444 -1.9420382 0.54256377 -4.2103174 -2.1583609 -410.37444 0 780800 -410.37444 -410.37444 -0.75282143 -2.1307045 -0.42855768 0.30079787 -410.37444 0 780900 -410.37444 -410.37444 -0.70643471 -0.62915477 -1.2149189 -0.27523045 -410.37444 0 781000 -410.37444 -410.37444 -1.4437458 -1.3845463 -0.41373292 -2.5329582 -410.37444 0 781100 -410.37444 -410.37444 0.091869397 0.15529298 0.030939822 0.089375386 -410.37444 0 781151 -410.37444 -410.37444 -0.0026158897 -0.0012942137 -0.0026692926 -0.0038841628 -410.37444 0 Loop time of 0.748421 on 1 procs for 579 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.369403886 -410.374443871 -410.374443871 Force two-norm initial, final = 0.966537 6.68898e-06 Force max component initial, final = 0.89052 3.3259e-06 Final line search alpha, max atom move = 1 3.3259e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63323 | 0.63323 | 0.63323 | 0.0 | 84.61 Neigh | 0.029579 | 0.029579 | 0.029579 | 0.0 | 3.95 Comm | 0.021559 | 0.021559 | 0.021559 | 0.0 | 2.88 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.08 Other | | 0.0633 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22816 ave 22816 max 22816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22816 Ave neighs/atom = 196.69 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 : 781151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781151 -410.44114 -410.44114 -306.94418 -288.18875 187.92999 -820.57377 -410.44114 0 781200 -410.44426 -410.44426 -10.750824 6.7586854 -49.461885 10.450727 -410.44426 0 781300 -410.44432 -410.44432 -2.6454301 -6.4035072 -2.3448842 0.81210103 -410.44432 0 781400 -410.44433 -410.44433 0.4835249 -0.11731694 0.78238954 0.78550209 -410.44433 0 781500 -410.44433 -410.44433 0.58111085 0.50533674 0.2943582 0.94363762 -410.44433 0 781600 -410.44433 -410.44433 0.18653116 0.39406939 0.81638132 -0.65085724 -410.44433 0 781700 -410.44433 -410.44433 -0.011975604 -0.10211552 -0.017908395 0.084097103 -410.44433 0 781800 -410.44433 -410.44433 0.00019575101 -7.9974095e-06 -8.2087705e-05 0.00067733816 -410.44433 0 781853 -410.44433 -410.44433 0.00051549508 0.00061157485 0.00082459388 0.00011031651 -410.44433 0 Loop time of 0.914521 on 1 procs for 702 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.441136552 -410.444328212 -410.444328212 Force two-norm initial, final = 0.790981 1.12963e-06 Force max component initial, final = 0.702323 7.05466e-07 Final line search alpha, max atom move = 1 7.05466e-07 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75541 | 0.75541 | 0.75541 | 0.0 | 82.60 Neigh | 0.055145 | 0.055145 | 0.055145 | 0.0 | 6.03 Comm | 0.026866 | 0.026866 | 0.026866 | 0.0 | 2.94 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.09 Other | | 0.07616 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22828 ave 22828 max 22828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22828 Ave neighs/atom = 196.793 Neighbor list builds = 104 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781853 -410.49046 -410.49046 -197.90717 -305.42624 255.05396 -543.34923 -410.49046 0 781900 -410.49185 -410.49185 4.3308486 -10.742425 14.006212 9.7287586 -410.49185 0 782000 -410.4919 -410.4919 2.4884434 4.0507325 4.5519302 -1.1373326 -410.4919 0 782100 -410.49191 -410.49191 -0.26369701 -0.31296033 0.13478784 -0.61291853 -410.49191 0 782200 -410.49191 -410.49191 0.73104949 1.4425746 0.056369791 0.69420406 -410.49191 0 782300 -410.49191 -410.49191 0.022040626 0.04702926 0.013475974 0.0056166452 -410.49191 0 782400 -410.49191 -410.49191 -0.041444287 -0.062607025 -0.061561737 -0.00016409775 -410.49191 0 782500 -410.49191 -410.49191 -0.006330449 -0.0036860218 -0.0035153204 -0.011790005 -410.49191 0 782600 -410.49191 -410.49191 0.00053859796 0.0010561335 0.00026662738 0.000293033 -410.49191 0 782700 -410.49191 -410.49191 3.5526768e-06 1.6261442e-05 6.3620208e-07 -6.2396135e-06 -410.49191 0 782800 -410.49191 -410.49191 1.1866635e-07 4.6161839e-07 -1.5043538e-06 1.3987344e-06 -410.49191 0 782897 -410.49191 -410.49191 3.1562831e-08 -1.7615136e-07 7.4314909e-08 1.9652495e-07 -410.49191 0 Loop time of 1.3263 on 1 procs for 1044 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.490455814 -410.491909069 -410.491909069 Force two-norm initial, final = 0.593934 2.3555e-10 Force max component initial, final = 0.464949 1.68186e-10 Final line search alpha, max atom move = 1 1.68186e-10 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1038 | 1.1038 | 1.1038 | 0.0 | 83.23 Neigh | 0.072314 | 0.072314 | 0.072314 | 0.0 | 5.45 Comm | 0.039037 | 0.039037 | 0.039037 | 0.0 | 2.94 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.02 Modify | 0.0011117 | 0.0011117 | 0.0011117 | 0.0 | 0.08 Other | | 0.1098 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22828 ave 22828 max 22828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22828 Ave neighs/atom = 196.793 Neighbor list builds = 130 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782897 -410.51388 -410.51388 -84.130831 -320.86646 314.48945 -246.01548 -410.51388 0 782900 -410.51396 -410.51396 -80.539824 -1.2598948 -92.784032 -147.57554 -410.51396 0 783000 -410.51423 -410.51423 -10.540942 -10.51808 -15.354091 -5.7506559 -410.51423 0 783100 -410.51424 -410.51424 -1.8272217 -2.5406407 -3.9928214 1.051797 -410.51424 0 783200 -410.51424 -410.51424 -3.161303 -4.2858139 -6.5572278 1.3591327 -410.51424 0 783300 -410.51424 -410.51424 1.4279605 2.0974088 3.3587712 -1.1722984 -410.51424 0 783400 -410.51424 -410.51424 1.7629312 2.4584847 3.8501206 -1.0198117 -410.51424 0 783500 -410.51424 -410.51424 0.27161005 0.41181216 0.67825452 -0.27523652 -410.51424 0 783600 -410.51424 -410.51424 0.11605832 0.13690028 0.1928931 0.018381583 -410.51424 0 783700 -410.51424 -410.51424 0.24195148 0.28240282 0.39546144 0.047990181 -410.51424 0 783800 -410.51424 -410.51424 0.24816455 0.19158248 0.15931946 0.3935917 -410.51424 0 783900 -410.51424 -410.51424 -0.00061860186 0.001655407 0.0043853902 -0.0078966027 -410.51424 0 783979 -410.51424 -410.51424 2.3166562e-05 9.8738749e-06 -0.0001703753 0.00023000111 -410.51424 0 Loop time of 1.40277 on 1 procs for 1082 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.513876796 -410.514244419 -410.514244419 Force two-norm initial, final = 0.443379 3.62273e-07 Force max component initial, final = 0.274533 1.96792e-07 Final line search alpha, max atom move = 1 1.96792e-07 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1497 | 1.1497 | 1.1497 | 0.0 | 81.96 Neigh | 0.093086 | 0.093086 | 0.093086 | 0.0 | 6.64 Comm | 0.042233 | 0.042233 | 0.042233 | 0.0 | 3.01 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.02 Modify | 0.0011599 | 0.0011599 | 0.0011599 | 0.0 | 0.08 Other | | 0.1164 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22664 ave 22664 max 22664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22664 Ave neighs/atom = 195.379 Neighbor list builds = 156 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 : 783979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783979 -410.51249 -410.51249 26.627257 -316.04031 359.48511 36.436969 -410.51249 0 784000 -410.5126 -410.5126 7.451672 -1.3962178 16.566971 7.1842623 -410.5126 0 784100 -410.51261 -410.51261 0.15701245 -0.21039735 -0.27841002 0.95984473 -410.51261 0 784200 -410.51261 -410.51261 -0.034745297 0.21310994 1.8801805 -2.1975263 -410.51261 0 784300 -410.51261 -410.51261 -0.010837952 -0.032285473 -0.036691006 0.036462623 -410.51261 0 784354 -410.51261 -410.51261 0.011622789 0.013328712 0.00059721979 0.020942435 -410.51261 0 Loop time of 0.454925 on 1 procs for 375 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.512487849 -410.5126072 -410.5126072 Force two-norm initial, final = 0.411399 2.60857e-05 Force max component initial, final = 0.307549 1.79167e-05 Final line search alpha, max atom move = 1 1.79167e-05 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3952 | 0.3952 | 0.3952 | 0.0 | 86.87 Neigh | 0.0072203 | 0.0072203 | 0.0072203 | 0.0 | 1.59 Comm | 0.012584 | 0.012584 | 0.012584 | 0.0 | 2.77 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.09 Other | | 0.03944 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22648 ave 22648 max 22648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22648 Ave neighs/atom = 195.241 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 : 784354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784354 -410.49087 -410.49087 80.055258 -400.71961 385.26476 255.62062 -410.49087 0 784400 -410.4913 -410.4913 -34.222943 -31.604562 -32.753614 -38.310654 -410.4913 0 784500 -410.49131 -410.49131 -1.1409819 -0.31174731 -1.9498121 -1.1613862 -410.49131 0 784600 -410.49131 -410.49131 0.11324443 0.071327134 0.10505613 0.16335003 -410.49131 0 784700 -410.49131 -410.49131 0.045552813 0.043974515 0.054357804 0.038326119 -410.49131 0 784795 -410.49131 -410.49131 -0.013754445 -0.014128987 -0.0064334353 -0.020700913 -410.49131 0 Loop time of 0.542261 on 1 procs for 441 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.490866456 -410.491314705 -410.491314705 Force two-norm initial, final = 0.52847 2.70574e-05 Force max component initial, final = 0.34283 1.77092e-05 Final line search alpha, max atom move = 1 1.77092e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45907 | 0.45907 | 0.45907 | 0.0 | 84.66 Neigh | 0.02202 | 0.02202 | 0.02202 | 0.0 | 4.06 Comm | 0.015642 | 0.015642 | 0.015642 | 0.0 | 2.88 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.09 Other | | 0.04498 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22692 ave 22692 max 22692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22692 Ave neighs/atom = 195.621 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 : 784795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784795 -410.45481 -410.45481 132.43994 -413.3372 392.32005 418.33696 -410.45481 0 784800 -410.45549 -410.45549 -66.652832 90.619687 -235.84027 -54.737916 -410.45549 0 784900 -410.45572 -410.45572 9.7847045 -0.028535034 13.649246 15.733402 -410.45572 0 785000 -410.45572 -410.45572 -0.72014378 -0.87862571 -0.41083079 -0.87097484 -410.45572 0 785100 -410.45572 -410.45572 -0.14622215 0.04143603 -0.34682253 -0.13327994 -410.45572 0 785200 -410.45572 -410.45572 0.087005952 0.026808346 0.10817213 0.12603738 -410.45572 0 785221 -410.45572 -410.45572 -0.014874712 -0.0066913979 -0.045243802 0.0073110651 -410.45572 0 Loop time of 0.561495 on 1 procs for 426 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.454806614 -410.455722322 -410.455722322 Force two-norm initial, final = 0.615305 4.38928e-05 Force max component initial, final = 0.35792 3.87018e-05 Final line search alpha, max atom move = 1 3.87018e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47766 | 0.47766 | 0.47766 | 0.0 | 85.07 Neigh | 0.018643 | 0.018643 | 0.018643 | 0.0 | 3.32 Comm | 0.016009 | 0.016009 | 0.016009 | 0.0 | 2.85 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.09 Other | | 0.04856 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 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 : 785221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785221 -410.41126 -410.41126 179.92525 -357.28029 383.54726 513.50878 -410.41126 0 785300 -410.41249 -410.41249 0.26939241 0.76405679 -1.0423515 1.0864719 -410.41249 0 785400 -410.41249 -410.41249 -0.68268369 -1.4584726 -0.62616005 0.036581611 -410.41249 0 785500 -410.41249 -410.41249 -0.73210791 0.0089550589 -0.55867735 -1.6466014 -410.41249 0 785600 -410.41249 -410.41249 -0.63504588 -0.33855982 -1.1651274 -0.4014504 -410.41249 0 785700 -410.41249 -410.41249 0.0091717405 0.019722145 0.068099656 -0.060306579 -410.41249 0 785800 -410.41249 -410.41249 -0.0037974999 0.00195983 0.020777283 -0.034129613 -410.41249 0 785900 -410.41249 -410.41249 0.0038427735 0.0028012745 0.0024278951 0.0062991508 -410.41249 0 786000 -410.41249 -410.41249 -0.00043371263 -0.00032029879 -0.00028202409 -0.00069881501 -410.41249 0 786094 -410.41249 -410.41249 6.041881e-07 1.5264275e-06 1.4630525e-07 1.3983152e-07 -410.41249 0 Loop time of 1.10747 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 = -410.411256368 -410.412492887 -410.412492887 Force two-norm initial, final = 0.642155 2.99283e-09 Force max component initial, final = 0.439384 1.30668e-09 Final line search alpha, max atom move = 1 1.30668e-09 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95932 | 0.95932 | 0.95932 | 0.0 | 86.62 Neigh | 0.018966 | 0.018966 | 0.018966 | 0.0 | 1.71 Comm | 0.031133 | 0.031133 | 0.031133 | 0.0 | 2.81 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.09 Other | | 0.09691 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 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 : 786094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786094 -410.36647 -410.36647 209.61261 -279.39033 363.38431 544.84386 -410.36647 0 786100 -410.36743 -410.36743 38.433177 77.423949 -5.4969632 43.372545 -410.36743 0 786200 -410.36776 -410.36776 -2.1366138 -11.607782 5.6273018 -0.42936095 -410.36776 0 786300 -410.36776 -410.36776 -0.056771275 -0.093355047 -0.097533722 0.020574946 -410.36776 0 786400 -410.36776 -410.36776 0.15402905 0.40406326 0.30512374 -0.24709984 -410.36776 0 786500 -410.36776 -410.36776 -0.024790252 -0.016753784 -0.025686386 -0.031930585 -410.36776 0 786600 -410.36776 -410.36776 -0.0043121625 -0.0035324804 0.0016614978 -0.011065505 -410.36776 0 786700 -410.36776 -410.36776 0.0031306906 0.0019822346 0.00072588393 0.0066839532 -410.36776 0 786800 -410.36776 -410.36776 -0.00034507674 -0.00028853291 -0.00039562289 -0.00035107441 -410.36776 0 786900 -410.36776 -410.36776 -1.9529903e-06 -3.0958332e-07 -2.2271281e-06 -3.3222594e-06 -410.36776 0 787000 -410.36776 -410.36776 -3.1759656e-07 -1.1072849e-06 5.8831652e-07 -4.3382124e-07 -410.36776 0 787053 -410.36776 -410.36776 -6.3619862e-09 -8.5315663e-09 9.7963069e-09 -2.0350699e-08 -410.36776 0 Loop time of 1.13891 on 1 procs for 959 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.366466229 -410.367758571 -410.367758571 Force two-norm initial, final = 0.624793 2.89045e-11 Force max component initial, final = 0.466252 1.74139e-11 Final line search alpha, max atom move = 1 1.74139e-11 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9867 | 0.9867 | 0.9867 | 0.0 | 86.64 Neigh | 0.022354 | 0.022354 | 0.022354 | 0.0 | 1.96 Comm | 0.031965 | 0.031965 | 0.031965 | 0.0 | 2.81 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.02 Modify | 0.0010183 | 0.0010183 | 0.0010183 | 0.0 | 0.09 Other | | 0.09665 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22872 ave 22872 max 22872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22872 Ave neighs/atom = 197.172 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 : 787053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787053 -410.32535 -410.32535 220.74505 -186.926 325.37938 523.78175 -410.32535 0 787100 -410.32641 -410.32641 -5.2728729 -3.603063 -9.1295383 -3.0860176 -410.32641 0 787200 -410.32646 -410.32646 -1.4507415 -5.338409 -0.55626657 1.5424512 -410.32646 0 787300 -410.32646 -410.32646 -0.49343302 0.038862474 -0.81858794 -0.7005736 -410.32646 0 787400 -410.32646 -410.32646 -0.074871578 -0.015368596 -0.13138317 -0.077862965 -410.32646 0 787500 -410.32646 -410.32646 -0.0047741194 0.00062273957 -0.0077393497 -0.007205748 -410.32646 0 787600 -410.32646 -410.32646 -1.4709499e-05 6.2362087e-05 -8.6585703e-05 -1.990488e-05 -410.32646 0 787700 -410.32646 -410.32646 -6.2357736e-07 -9.1575656e-06 1.0417405e-05 -3.1305717e-06 -410.32646 0 787800 -410.32646 -410.32646 -9.3955525e-08 -1.32929e-07 -5.0439605e-08 -9.8497971e-08 -410.32646 0 787900 -410.32646 -410.32646 -1.5168745e-09 4.3502973e-09 1.6015002e-08 -2.4915922e-08 -410.32646 0 787931 -410.32646 -410.32646 8.9188508e-10 -3.6637748e-09 5.7127752e-09 6.2665486e-10 -410.32646 0 Loop time of 1.09537 on 1 procs for 878 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.325352394 -410.326464088 -410.326464088 Force two-norm initial, final = 0.56588 7.97219e-12 Force max component initial, final = 0.448292 4.88944e-12 Final line search alpha, max atom move = 1 4.88944e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94708 | 0.94708 | 0.94708 | 0.0 | 86.46 Neigh | 0.021625 | 0.021625 | 0.021625 | 0.0 | 1.97 Comm | 0.030688 | 0.030688 | 0.030688 | 0.0 | 2.80 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.02 Modify | 0.00098252 | 0.00098252 | 0.00098252 | 0.0 | 0.09 Other | | 0.09474 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22872 ave 22872 max 22872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22872 Ave neighs/atom = 197.172 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 : 787931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787931 -410.29194 -410.29194 185.4865 -131.1434 234.32075 453.28213 -410.29194 0 788000 -410.29269 -410.29269 1.9406068 1.5229067 1.8525119 2.4464017 -410.29269 0 788100 -410.2927 -410.2927 -0.11059617 1.1592664 -0.72714786 -0.76390706 -410.2927 0 788200 -410.2927 -410.2927 0.15918668 0.476593 0.42703811 -0.42607109 -410.2927 0 788300 -410.2927 -410.2927 0.47432812 0.2828999 0.64796581 0.49211864 -410.2927 0 788400 -410.2927 -410.2927 0.00066754344 0.0021598552 0.0019482866 -0.0021055115 -410.2927 0 788500 -410.2927 -410.2927 0.00031031274 0.0039074942 -0.0016919441 -0.0012846118 -410.2927 0 788600 -410.2927 -410.2927 4.9702916e-05 8.4538777e-05 0.00024207292 -0.00017750295 -410.2927 0 788700 -410.2927 -410.2927 -5.8684088e-07 -6.1908586e-07 -4.6035935e-07 -6.8107743e-07 -410.2927 0 788800 -410.2927 -410.2927 6.5882956e-09 1.116023e-08 -4.3534994e-09 1.2958156e-08 -410.2927 0 788824 -410.2927 -410.2927 1.0929683e-08 1.6224377e-08 1.2853061e-08 3.7116111e-09 -410.2927 0 Loop time of 1.08684 on 1 procs for 893 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.291938249 -410.292699451 -410.292699451 Force two-norm initial, final = 0.46233 1.80978e-11 Force max component initial, final = 0.388015 1.3892e-11 Final line search alpha, max atom move = 1 1.3892e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94369 | 0.94369 | 0.94369 | 0.0 | 86.83 Neigh | 0.017589 | 0.017589 | 0.017589 | 0.0 | 1.62 Comm | 0.030496 | 0.030496 | 0.030496 | 0.0 | 2.81 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.00096369 | 0.00096369 | 0.00096369 | 0.0 | 0.09 Other | | 0.0939 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22868 ave 22868 max 22868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22868 Ave neighs/atom = 197.138 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 : 788824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788824 -410.26927 -410.26927 165.58857 -46.786452 176.05046 367.5017 -410.26927 0 788900 -410.2697 -410.2697 16.919925 9.9297904 19.418295 21.411691 -410.2697 0 789000 -410.26971 -410.26971 -0.23159754 -0.25616487 -0.2969593 -0.14166846 -410.26971 0 789100 -410.26971 -410.26971 -0.038440404 -0.05195036 -0.087111694 0.023740843 -410.26971 0 789200 -410.26971 -410.26971 0.0027409331 0.015746067 -0.012630037 0.0051067697 -410.26971 0 789300 -410.26971 -410.26971 -0.0013152026 -0.0013610221 -0.00038235674 -0.0022022291 -410.26971 0 789400 -410.26971 -410.26971 -3.958534e-05 7.044744e-05 -0.00016089676 -2.8306706e-05 -410.26971 0 789410 -410.26971 -410.26971 -1.0379792e-05 1.8549752e-05 -9.9237211e-06 -3.9765408e-05 -410.26971 0 Loop time of 0.754656 on 1 procs for 586 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.269272229 -410.269706235 -410.269706235 Force two-norm initial, final = 0.358565 3.89427e-08 Force max component initial, final = 0.31463 3.40441e-08 Final line search alpha, max atom move = 1 3.40441e-08 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64239 | 0.64239 | 0.64239 | 0.0 | 85.12 Neigh | 0.02385 | 0.02385 | 0.02385 | 0.0 | 3.16 Comm | 0.021462 | 0.021462 | 0.021462 | 0.0 | 2.84 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.09 Other | | 0.06618 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22856 ave 22856 max 22856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22856 Ave neighs/atom = 197.034 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 : 789410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789410 -410.25815 -410.25815 133.78483 32.397565 111.22068 257.73624 -410.25815 0 789500 -410.25832 -410.25832 -0.2315565 -1.5331239 -1.5864693 2.4249238 -410.25832 0 789600 -410.25832 -410.25832 0.6893867 0.53338725 0.5965329 0.93823996 -410.25832 0 789700 -410.25832 -410.25832 -0.0074485272 -0.12714512 -0.094637633 0.19943717 -410.25832 0 789800 -410.25832 -410.25832 0.027640595 -0.0012760467 0.0093523555 0.074845476 -410.25832 0 789900 -410.25832 -410.25832 0.0020117475 -0.0089555894 0.0046214648 0.010369367 -410.25832 0 789909 -410.25832 -410.25832 0.0015215078 -0.00069354504 0.00032010713 0.0049379612 -410.25832 0 Loop time of 0.646746 on 1 procs for 499 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.258151475 -410.258321188 -410.258321188 Force two-norm initial, final = 0.24524 4.71162e-06 Force max component initial, final = 0.220685 4.22814e-06 Final line search alpha, max atom move = 1 4.22814e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55119 | 0.55119 | 0.55119 | 0.0 | 85.23 Neigh | 0.02055 | 0.02055 | 0.02055 | 0.0 | 3.18 Comm | 0.01845 | 0.01845 | 0.01845 | 0.0 | 2.85 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.09 Other | | 0.05587 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22856 ave 22856 max 22856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22856 Ave neighs/atom = 197.034 Neighbor list builds = 39 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789909 -410.25836 -410.25836 85.378628 110.24621 49.009561 96.880108 -410.25836 0 790000 -410.25839 -410.25839 -0.11033668 2.6161233 -0.96845449 -1.9786788 -410.25839 0 790100 -410.2584 -410.2584 0.64289463 0.63809623 -0.94170708 2.2322947 -410.2584 0 790200 -410.2584 -410.2584 -1.3473138 -0.87478281 -1.257194 -1.9099648 -410.2584 0 790300 -410.2584 -410.2584 0.17297506 0.42608238 0.16262373 -0.069780936 -410.2584 0 790400 -410.2584 -410.2584 0.015425995 0.026139208 0.014043526 0.0060952501 -410.2584 0 790431 -410.2584 -410.2584 -0.008014699 -0.0064222367 -0.0018007086 -0.015821152 -410.2584 0 Loop time of 0.658345 on 1 procs for 522 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.258360059 -410.258395637 -410.258395637 Force two-norm initial, final = 0.133466 1.50721e-05 Force max component initial, final = 0.0944074 1.35487e-05 Final line search alpha, max atom move = 1 1.35487e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57377 | 0.57377 | 0.57377 | 0.0 | 87.15 Neigh | 0.0076547 | 0.0076547 | 0.0076547 | 0.0 | 1.16 Comm | 0.018068 | 0.018068 | 0.018068 | 0.0 | 2.74 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.09 Other | | 0.05816 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22848 ave 22848 max 22848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22848 Ave neighs/atom = 196.966 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 : 790431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790431 -410.2695 -410.2695 27.965621 174.0904 -24.071633 -66.121903 -410.2695 0 790500 -410.26958 -410.26958 -6.6074808 -1.9270896 -5.2892401 -12.606113 -410.26958 0 790600 -410.26958 -410.26958 -0.45384361 -0.45696072 -0.11217859 -0.79239151 -410.26958 0 790700 -410.26958 -410.26958 0.17602995 0.18435316 0.15622774 0.18750896 -410.26958 0 790800 -410.26958 -410.26958 0.014126257 0.011483479 0.016393615 0.014501678 -410.26958 0 790900 -410.26958 -410.26958 0.0044911829 0.0067367257 0.0015415733 0.0051952497 -410.26958 0 791000 -410.26958 -410.26958 3.8851158e-05 7.2624303e-05 1.9662907e-05 2.4266265e-05 -410.26958 0 791100 -410.26958 -410.26958 3.3310138e-06 9.5542653e-07 3.0273675e-06 6.0102474e-06 -410.26958 0 791133 -410.26958 -410.26958 -8.058309e-07 -9.5975525e-07 -9.5112469e-07 -5.0661274e-07 -410.26958 0 Loop time of 0.81339 on 1 procs for 702 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.269502231 -410.269577772 -410.269577772 Force two-norm initial, final = 0.164841 1.62571e-09 Force max component initial, final = 0.149089 8.21848e-10 Final line search alpha, max atom move = 1 8.21848e-10 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71623 | 0.71623 | 0.71623 | 0.0 | 88.06 Neigh | 0.0030787 | 0.0030787 | 0.0030787 | 0.0 | 0.38 Comm | 0.0226 | 0.0226 | 0.0226 | 0.0 | 2.78 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.09 Other | | 0.0706 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22864 ave 22864 max 22864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22864 Ave neighs/atom = 197.103 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 : 791133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791133 -410.29151 -410.29151 -2.2593616 245.47771 -89.569833 -162.68596 -410.29151 0 791200 -410.29176 -410.29176 -6.8951602 2.206161 -7.3490787 -15.542563 -410.29176 0 791300 -410.29177 -410.29177 -0.48710855 -0.96455013 -0.088479014 -0.40829651 -410.29177 0 791400 -410.29177 -410.29177 -0.35807555 -0.073316467 -0.66290326 -0.33800692 -410.29177 0 791500 -410.29177 -410.29177 0.0028100516 -0.017099675 0.013297357 0.012232473 -410.29177 0 791600 -410.29177 -410.29177 0.00010196211 0.00050984309 -0.00094476564 0.00074080886 -410.29177 0 791700 -410.29177 -410.29177 7.9529051e-07 1.3247445e-06 1.9230854e-06 -8.6195836e-07 -410.29177 0 791800 -410.29177 -410.29177 2.3151976e-06 1.7004986e-06 3.191889e-06 2.0532052e-06 -410.29177 0 791900 -410.29177 -410.29177 -1.7259941e-08 1.0286768e-08 -4.1859472e-08 -2.020712e-08 -410.29177 0 792000 -410.29177 -410.29177 -7.7288282e-09 -8.3420977e-09 2.877122e-09 -1.7721509e-08 -410.29177 0 792100 -410.29177 -410.29177 4.9806448e-09 5.0267026e-09 4.5888431e-09 5.3263887e-09 -410.29177 0 792114 -410.29177 -410.29177 -5.6294526e-10 -1.0277888e-10 -1.0164443e-09 -5.6961262e-10 -410.29177 0 Loop time of 1.20838 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 = -410.291505018 -410.291766111 -410.291766111 Force two-norm initial, final = 0.27165 1.98406e-12 Force max component initial, final = 0.210227 8.70546e-13 Final line search alpha, max atom move = 1 8.70546e-13 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0434 | 1.0434 | 1.0434 | 0.0 | 86.35 Neigh | 0.024121 | 0.024121 | 0.024121 | 0.0 | 2.00 Comm | 0.033955 | 0.033955 | 0.033955 | 0.0 | 2.81 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.02 Modify | 0.0010514 | 0.0010514 | 0.0010514 | 0.0 | 0.09 Other | | 0.1056 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22884 ave 22884 max 22884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22884 Ave neighs/atom = 197.276 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 : 792114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792114 -410.32248 -410.32248 -68.908619 257.51854 -187.67425 -276.57015 -410.32248 0 792200 -410.32305 -410.32305 -0.20294778 2.0950694 -0.87417103 -1.8297417 -410.32305 0 792300 -410.32305 -410.32305 -0.4769263 -1.4683794 -1.0968222 1.1344228 -410.32305 0 792400 -410.32305 -410.32305 -0.21114231 -0.24990982 -0.16005966 -0.22345744 -410.32305 0 792500 -410.32305 -410.32305 -0.030990346 -0.039547847 -0.0064951073 -0.046928085 -410.32305 0 792600 -410.32305 -410.32305 -0.0010978578 -0.00061965329 -0.0021557216 -0.00051819857 -410.32305 0 792700 -410.32305 -410.32305 -9.0094025e-06 -2.3203008e-06 -1.2566544e-05 -1.2141362e-05 -410.32305 0 792760 -410.32305 -410.32305 -5.7352657e-06 -5.2286426e-06 -8.1831278e-06 -3.7940266e-06 -410.32305 0 Loop time of 0.790387 on 1 procs for 646 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.322480505 -410.323053391 -410.323053391 Force two-norm initial, final = 0.373464 1.18428e-08 Force max component initial, final = 0.236851 7.00843e-09 Final line search alpha, max atom move = 1 7.00843e-09 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68164 | 0.68164 | 0.68164 | 0.0 | 86.24 Neigh | 0.016782 | 0.016782 | 0.016782 | 0.0 | 2.12 Comm | 0.022404 | 0.022404 | 0.022404 | 0.0 | 2.83 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.09 Other | | 0.06869 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22900 ave 22900 max 22900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22900 Ave neighs/atom = 197.414 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 : 792760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792760 -410.35843 -410.35843 -100.96627 296.13278 -247.13814 -351.89345 -410.35843 0 792800 -410.35924 -410.35924 -7.4634251 11.10409 -18.68404 -14.810326 -410.35924 0 792900 -410.35927 -410.35927 0.91102641 -1.387886 -0.30215659 4.4231219 -410.35927 0 793000 -410.35927 -410.35927 0.30208392 -0.24851003 0.13588487 1.0188769 -410.35927 0 793100 -410.35927 -410.35927 -0.29851416 -0.69060935 0.010170272 -0.2151034 -410.35927 0 793200 -410.35927 -410.35927 0.04660449 0.045221511 0.029858015 0.064733945 -410.35927 0 793214 -410.35927 -410.35927 0.0035628717 -0.0004191797 0.008458219 0.0026495759 -410.35927 0 Loop time of 0.575928 on 1 procs for 454 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.358434142 -410.359270529 -410.359270529 Force two-norm initial, final = 0.460947 1.63206e-05 Force max component initial, final = 0.301339 7.24372e-06 Final line search alpha, max atom move = 1 7.24372e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4915 | 0.4915 | 0.4915 | 0.0 | 85.34 Neigh | 0.017058 | 0.017058 | 0.017058 | 0.0 | 2.96 Comm | 0.016706 | 0.016706 | 0.016706 | 0.0 | 2.90 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.09 Other | | 0.05002 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793214 -410.39516 -410.39516 -115.26209 318.18782 -270.05652 -393.91758 -410.39516 0 793300 -410.39613 -410.39613 -2.1875034 -0.97286978 -0.74092839 -4.848712 -410.39613 0 793400 -410.39613 -410.39613 1.4025906 -0.320486 1.6977598 2.8304979 -410.39613 0 793500 -410.39613 -410.39613 0.0051435001 0.0055623777 -0.0060573462 0.015925469 -410.39613 0 793600 -410.39613 -410.39613 0.0028012078 0.0011868936 0.0099567998 -0.0027400702 -410.39613 0 793645 -410.39613 -410.39613 0.0010055841 0.0034291309 0.0028226619 -0.0032350407 -410.39613 0 Loop time of 0.55052 on 1 procs for 431 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.395155073 -410.396132302 -410.396132302 Force two-norm initial, final = 0.505478 4.99869e-06 Force max component initial, final = 0.337298 2.93515e-06 Final line search alpha, max atom move = 1 2.93515e-06 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46478 | 0.46478 | 0.46478 | 0.0 | 84.43 Neigh | 0.021703 | 0.021703 | 0.021703 | 0.0 | 3.94 Comm | 0.016136 | 0.016136 | 0.016136 | 0.0 | 2.93 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.09 Other | | 0.04733 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22888 ave 22888 max 22888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22888 Ave neighs/atom = 197.31 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 : 793645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793645 -410.42881 -410.42881 -111.7402 327.54722 -280.57387 -382.19394 -410.42881 0 793700 -410.42967 -410.42967 -3.2706315 14.842191 9.5540168 -34.208102 -410.42967 0 793800 -410.4297 -410.4297 0.64957374 1.1899689 -1.158547 1.9172994 -410.4297 0 793900 -410.4297 -410.4297 0.075271007 0.21953491 0.39410871 -0.38783059 -410.4297 0 794000 -410.4297 -410.4297 0.00050683787 -0.029793454 -0.01074184 0.042055807 -410.4297 0 794100 -410.4297 -410.4297 0.0056356026 0.0051339496 0.005121278 0.0066515803 -410.4297 0 794200 -410.4297 -410.4297 -0.0001962642 -0.00015005809 -0.00017633094 -0.00026240359 -410.4297 0 794300 -410.4297 -410.4297 4.934164e-05 0.00011134525 7.5079625e-05 -3.8399951e-05 -410.4297 0 794400 -410.4297 -410.4297 -6.2786844e-07 -5.6133809e-07 -5.4690632e-07 -7.7536092e-07 -410.4297 0 794500 -410.4297 -410.4297 -6.0940931e-09 2.8665565e-09 -3.2309885e-08 1.1161049e-08 -410.4297 0 794600 -410.4297 -410.4297 -6.3735565e-09 2.9171983e-09 -2.144786e-08 -5.9000799e-10 -410.4297 0 794700 -410.4297 -410.4297 2.8941911e-10 7.7468145e-10 -1.6406866e-09 1.7342624e-09 -410.4297 0 794713 -410.4297 -410.4297 5.3449038e-10 -2.9762095e-09 8.6019614e-10 3.7194845e-09 -410.4297 0 Loop time of 1.31641 on 1 procs for 1068 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.428805128 -410.429696462 -410.429696462 Force two-norm initial, final = 0.50563 4.46036e-12 Force max component initial, final = 0.327229 3.18488e-12 Final line search alpha, max atom move = 1 3.18488e-12 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1226 | 1.1226 | 1.1226 | 0.0 | 85.28 Neigh | 0.040741 | 0.040741 | 0.040741 | 0.0 | 3.09 Comm | 0.037825 | 0.037825 | 0.037825 | 0.0 | 2.87 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.02 Modify | 0.0011542 | 0.0011542 | 0.0011542 | 0.0 | 0.09 Other | | 0.1139 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22884 ave 22884 max 22884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22884 Ave neighs/atom = 197.276 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 : 794713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794713 -410.4545 -410.4545 -87.402721 350.63759 -305.79692 -307.04883 -410.4545 0 794800 -410.45509 -410.45509 3.5767624 5.7253422 4.615723 0.38922206 -410.45509 0 794900 -410.45509 -410.45509 -0.54899634 -1.533578 1.7998088 -1.9132199 -410.45509 0 795000 -410.45509 -410.45509 -0.091316318 -0.058378154 -0.12769361 -0.087877185 -410.45509 0 795100 -410.45509 -410.45509 -0.01564136 -0.037494648 -0.010052659 0.00062322844 -410.45509 0 795200 -410.45509 -410.45509 -0.033368924 -0.052833553 -0.0041421793 -0.04313104 -410.45509 0 795300 -410.45509 -410.45509 -0.0032171308 -0.00093186994 -0.0053505471 -0.0033689755 -410.45509 0 795400 -410.45509 -410.45509 -0.00033622547 -0.00065685979 -0.00017231893 -0.0001794977 -410.45509 0 795500 -410.45509 -410.45509 1.1355121e-06 -3.4190921e-05 1.0905318e-05 2.6692139e-05 -410.45509 0 795600 -410.45509 -410.45509 2.0447191e-09 9.4701232e-09 -3.8727395e-09 5.3677355e-10 -410.45509 0 795700 -410.45509 -410.45509 -7.9317658e-10 2.0358793e-09 -7.0747841e-10 -3.7079306e-09 -410.45509 0 795719 -410.45509 -410.45509 3.4018717e-09 -1.3590611e-08 1.0186661e-08 1.3609564e-08 -410.45509 0 Loop time of 1.1994 on 1 procs for 1006 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.454503194 -410.455094501 -410.455094501 Force two-norm initial, final = 0.484852 1.88236e-11 Force max component initial, final = 0.300185 1.16523e-11 Final line search alpha, max atom move = 1 1.16523e-11 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0361 | 1.0361 | 1.0361 | 0.0 | 86.39 Neigh | 0.023587 | 0.023587 | 0.023587 | 0.0 | 1.97 Comm | 0.034034 | 0.034034 | 0.034034 | 0.0 | 2.84 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.02 Modify | 0.0011158 | 0.0011158 | 0.0011158 | 0.0 | 0.09 Other | | 0.1043 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22677 ave 22677 max 22677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22677 Ave neighs/atom = 195.491 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 : 795719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795719 -410.4667 -410.4667 -59.949426 290.66223 -321.11335 -149.39716 -410.4667 0 795800 -410.46691 -410.46691 -1.6512715 -1.2379695 -1.0284546 -2.6873905 -410.46691 0 795900 -410.46692 -410.46692 -1.7840967 2.1869435 -1.4151482 -6.1240855 -410.46692 0 796000 -410.46692 -410.46692 0.63366426 0.94861105 0.53705701 0.41532472 -410.46692 0 796100 -410.46692 -410.46692 0.034938478 0.017200033 0.02783104 0.059784359 -410.46692 0 796200 -410.46692 -410.46692 -0.0058203542 -0.0036956419 -0.0066092902 -0.0071561303 -410.46692 0 796290 -410.46692 -410.46692 -8.2597057e-05 -0.00023957163 -1.0977061e-05 2.7575203e-06 -410.46692 0 Loop time of 0.686124 on 1 procs for 571 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.466703966 -410.466916261 -410.466916261 Force two-norm initial, final = 0.394779 2.42004e-07 Force max component initial, final = 0.274891 2.05019e-07 Final line search alpha, max atom move = 1 2.05019e-07 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59912 | 0.59912 | 0.59912 | 0.0 | 87.32 Neigh | 0.0062535 | 0.0062535 | 0.0062535 | 0.0 | 0.91 Comm | 0.019009 | 0.019009 | 0.019009 | 0.0 | 2.77 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.09 Other | | 0.06099 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22668 ave 22668 max 22668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22668 Ave neighs/atom = 195.414 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 : 796290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796290 -410.46061 -410.46061 21.554574 295.23178 -315.77303 85.204979 -410.46061 0 796300 -410.46072 -410.46072 31.431575 65.250676 63.466816 -34.422766 -410.46072 0 796400 -410.46073 -410.46073 0.085597726 0.21643894 0.94920481 -0.90885057 -410.46073 0 796500 -410.46073 -410.46073 -0.32741233 -0.031707334 -0.19616624 -0.75436341 -410.46073 0 796600 -410.46073 -410.46073 -0.149448 -0.13867149 -0.23093401 -0.078738497 -410.46073 0 796700 -410.46073 -410.46073 0.0089252441 0.047014535 0.026419402 -0.046658204 -410.46073 0 796800 -410.46073 -410.46073 -0.0021386668 -0.001858616 -0.0023665851 -0.0021907994 -410.46073 0 796900 -410.46073 -410.46073 -0.0022298555 2.9492005e-05 -0.0029819915 -0.0037370671 -410.46073 0 797000 -410.46073 -410.46073 0.0012251283 0.00056254898 0.0050709833 -0.0019581473 -410.46073 0 797035 -410.46073 -410.46073 -0.00053388529 0.0013743198 -0.0035056437 0.00052966805 -410.46073 0 Loop time of 0.879005 on 1 procs for 745 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.460608554 -410.460733574 -410.460733574 Force two-norm initial, final = 0.378302 3.27022e-06 Force max component initial, final = 0.270306 3.00171e-06 Final line search alpha, max atom move = 1 3.00171e-06 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76963 | 0.76963 | 0.76963 | 0.0 | 87.56 Neigh | 0.0061884 | 0.0061884 | 0.0061884 | 0.0 | 0.70 Comm | 0.024444 | 0.024444 | 0.024444 | 0.0 | 2.78 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.09 Other | | 0.07774 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22676 ave 22676 max 22676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22676 Ave neighs/atom = 195.483 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 : 797035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797035 -410.4324 -410.4324 102.88096 270.88189 -294.06083 331.82181 -410.4324 0 797100 -410.43303 -410.43303 -44.819399 -45.51476 -69.008926 -19.93451 -410.43303 0 797200 -410.43306 -410.43306 -18.120696 -21.863598 -31.830608 -0.66788273 -410.43306 0 797300 -410.43306 -410.43306 -3.607417 -4.790934 -7.481336 1.4500189 -410.43306 0 797400 -410.43306 -410.43306 -0.35702433 -0.34717909 -0.40878699 -0.31510691 -410.43306 0 797500 -410.43306 -410.43306 -1.4381536 -0.93784324 -0.43771724 -2.9389004 -410.43306 0 797600 -410.43306 -410.43306 -0.39616812 -0.22357818 -0.028959431 -0.93596675 -410.43306 0 797700 -410.43306 -410.43306 -0.245387 -0.14897647 -0.045294513 -0.54189 -410.43306 0 797800 -410.43306 -410.43306 0.62443106 0.34602848 0.02850415 1.4987605 -410.43306 0 797900 -410.43306 -410.43306 0.2206968 0.11901152 0.0018502527 0.54122862 -410.43306 0 798000 -410.43306 -410.43306 0.0013542141 0.0011254116 -0.0013226346 0.0042598653 -410.43306 0 798100 -410.43306 -410.43306 -3.3803094e-05 0.00010522495 -0.00066943135 0.00046279712 -410.43306 0 798200 -410.43306 -410.43306 -8.8902497e-06 4.6507072e-06 -9.5675644e-06 -2.1753892e-05 -410.43306 0 798300 -410.43306 -410.43306 -1.3175893e-07 -6.5156352e-08 -1.9186652e-07 -1.3825392e-07 -410.43306 0 798372 -410.43306 -410.43306 3.4529632e-08 2.7560392e-08 3.8150885e-08 3.7877619e-08 -410.43306 0 Loop time of 1.71576 on 1 procs for 1337 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.432403078 -410.433062411 -410.433062411 Force two-norm initial, final = 0.455538 5.26534e-11 Force max component initial, final = 0.284045 3.26678e-11 Final line search alpha, max atom move = 1 3.26678e-11 Iterations, force evaluations = 1337 2674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3939 | 1.3939 | 1.3939 | 0.0 | 81.24 Neigh | 0.12403 | 0.12403 | 0.12403 | 0.0 | 7.23 Comm | 0.052661 | 0.052661 | 0.052661 | 0.0 | 3.07 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.02 Modify | 0.001452 | 0.001452 | 0.001452 | 0.0 | 0.08 Other | | 0.1435 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22696 ave 22696 max 22696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22696 Ave neighs/atom = 195.655 Neighbor list builds = 232 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798372 -410.38111 -410.38111 182.76973 198.034 -236.07211 586.34729 -410.38111 0 798400 -410.38286 -410.38286 9.8975871 -17.137835 -1.3486227 48.179219 -410.38286 0 798500 -410.38299 -410.38299 5.9193894 7.4649369 8.1882174 2.1050138 -410.38299 0 798600 -410.38299 -410.38299 -0.41633239 0.32769402 -0.85337655 -0.72331465 -410.38299 0 798700 -410.38299 -410.38299 -0.55027065 -0.88846746 -0.77192405 0.0095795438 -410.38299 0 798800 -410.38299 -410.38299 0.45032806 0.44457128 0.4352694 0.4711435 -410.38299 0 798900 -410.38299 -410.38299 0.12333996 0.048385416 0.29298414 0.028650326 -410.38299 0 799000 -410.38299 -410.38299 -0.52557059 -0.3035201 -0.35399754 -0.91919413 -410.38299 0 799100 -410.38299 -410.38299 0.025130131 0.098204718 -0.021025242 -0.0017890824 -410.38299 0 799200 -410.38299 -410.38299 4.6769617e-05 -0.00014889038 -5.2439355e-05 0.00034163858 -410.38299 0 799300 -410.38299 -410.38299 5.4847468e-06 4.9265733e-06 1.9598099e-06 9.5678571e-06 -410.38299 0 799400 -410.38299 -410.38299 1.434092e-07 3.953632e-07 4.4654272e-07 -4.1167831e-07 -410.38299 0 799500 -410.38299 -410.38299 4.8184944e-10 -2.7304481e-09 5.4645927e-10 3.6295372e-09 -410.38299 0 799512 -410.38299 -410.38299 -2.2658553e-09 -4.7615229e-09 -2.1262234e-09 9.0180494e-11 -410.38299 0 Loop time of 1.41517 on 1 procs for 1140 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.381105441 -410.382987545 -410.382987545 Force two-norm initial, final = 0.5932 4.77748e-12 Force max component initial, final = 0.501974 4.07666e-12 Final line search alpha, max atom move = 1 4.07666e-12 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.218 | 1.218 | 1.218 | 0.0 | 86.07 Neigh | 0.028937 | 0.028937 | 0.028937 | 0.0 | 2.04 Comm | 0.040599 | 0.040599 | 0.040599 | 0.0 | 2.87 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.02 Modify | 0.0012743 | 0.0012743 | 0.0012743 | 0.0 | 0.09 Other | | 0.1261 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22808 ave 22808 max 22808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22808 Ave neighs/atom = 196.621 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 : 799512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799512 -410.30981 -410.30981 236.13794 104.51559 -194.49459 798.39283 -410.30981 0 799600 -410.31327 -410.31327 -6.6438807 -19.035158 5.7620193 -6.6585035 -410.31327 0 799700 -410.31327 -410.31327 -0.50878428 1.0062157 -1.760832 -0.77173649 -410.31327 0 799800 -410.31327 -410.31327 0.88894972 0.82229087 1.2026659 0.64189236 -410.31327 0 799900 -410.31327 -410.31327 0.21378502 0.12345604 0.36001786 0.15788117 -410.31327 0 800000 -410.31327 -410.31327 0.065069925 0.10802668 0.017033817 0.07014928 -410.31327 0 800100 -410.31327 -410.31327 -0.0031146672 0.010909289 -0.0031963013 -0.017056989 -410.31327 0 800200 -410.31327 -410.31327 -0.002360838 -0.0029041262 -0.00067147104 -0.0035069167 -410.31327 0 800300 -410.31327 -410.31327 5.2500834e-06 1.2250374e-05 4.8897151e-05 -4.5397275e-05 -410.31327 0 800400 -410.31327 -410.31327 1.6568899e-06 2.5457768e-06 -3.8549277e-06 6.2798207e-06 -410.31327 0 800500 -410.31327 -410.31327 6.2399268e-12 -2.1067548e-08 2.2037341e-08 -9.5107352e-10 -410.31327 0 800600 -410.31327 -410.31327 4.0728408e-09 1.8588942e-09 5.2839779e-09 5.0756503e-09 -410.31327 0 800645 -410.31327 -410.31327 2.5279546e-09 1.4073283e-09 6.2921514e-10 5.5473206e-09 -410.31327 0 Loop time of 1.36378 on 1 procs for 1133 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.309807625 -410.313274983 -410.313274983 Force two-norm initial, final = 0.748783 5.16295e-12 Force max component initial, final = 0.6836 4.74897e-12 Final line search alpha, max atom move = 1 4.74897e-12 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.185 | 1.185 | 1.185 | 0.0 | 86.89 Neigh | 0.017973 | 0.017973 | 0.017973 | 0.0 | 1.32 Comm | 0.038395 | 0.038395 | 0.038395 | 0.0 | 2.82 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.02 Modify | 0.001261 | 0.001261 | 0.001261 | 0.0 | 0.09 Other | | 0.1209 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800645 -410.22522 -410.22522 259.02463 5.100091 -195.78147 967.75526 -410.22522 0 800700 -410.23007 -410.23007 -29.979308 -82.932564 7.0485892 -14.05395 -410.23007 0 800800 -410.23018 -410.23018 -5.9848548 -6.7024839 -6.285281 -4.9667995 -410.23018 0 800900 -410.23019 -410.23019 -0.59759267 -0.65684274 -1.6082341 0.47229882 -410.23019 0 801000 -410.23019 -410.23019 0.024917845 0.017905598 0.018584243 0.038263693 -410.23019 0 801100 -410.23019 -410.23019 -0.059052253 0.27359298 -0.40344874 -0.047301 -410.23019 0 801200 -410.23019 -410.23019 -0.015216796 -0.020637792 -0.013094302 -0.011918294 -410.23019 0 801300 -410.23019 -410.23019 -0.004633668 -0.0079225012 -0.0032674247 -0.0027110781 -410.23019 0 801400 -410.23019 -410.23019 -0.00088613501 -5.4089874e-05 -0.00078557185 -0.0018187433 -410.23019 0 801500 -410.23019 -410.23019 0.00017694987 0.00021929261 0.00016010577 0.00015145122 -410.23019 0 801600 -410.23019 -410.23019 1.4201989e-05 -3.6376655e-05 1.3880015e-05 6.5102606e-05 -410.23019 0 801640 -410.23019 -410.23019 8.6034182e-06 1.320135e-05 7.2512362e-06 5.3576687e-06 -410.23019 0 Loop time of 1.20016 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 = -410.22522366 -410.230188953 -410.230188953 Force two-norm initial, final = 0.893192 1.39781e-08 Force max component initial, final = 0.828765 1.1309e-08 Final line search alpha, max atom move = 1 1.1309e-08 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0096 | 1.0096 | 1.0096 | 0.0 | 84.12 Neigh | 0.052306 | 0.052306 | 0.052306 | 0.0 | 4.36 Comm | 0.035316 | 0.035316 | 0.035316 | 0.0 | 2.94 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.02 Modify | 0.0010526 | 0.0010526 | 0.0010526 | 0.0 | 0.09 Other | | 0.1017 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22784 ave 22784 max 22784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22784 Ave neighs/atom = 196.414 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801640 -410.13548 -410.13548 241.87217 -174.94115 -166.7528 1067.3105 -410.13548 0 801700 -410.14122 -410.14122 -20.212907 -23.769062 -29.417824 -7.4518347 -410.14122 0 801800 -410.14128 -410.14128 -2.6076688 -8.0634307 5.0751053 -4.8346809 -410.14128 0 801900 -410.14128 -410.14128 0.20918868 0.19225271 0.13691516 0.29839818 -410.14128 0 802000 -410.14128 -410.14128 -0.1995545 -0.15575629 -0.22415107 -0.21875613 -410.14128 0 802100 -410.14128 -410.14128 -0.0008511584 -0.0051570625 -0.01532192 0.017925508 -410.14128 0 802200 -410.14128 -410.14128 0.0012194654 0.00074712673 0.0013664728 0.0015447966 -410.14128 0 802300 -410.14128 -410.14128 1.532133e-05 3.4994316e-05 4.2021155e-05 -3.1051483e-05 -410.14128 0 802315 -410.14128 -410.14128 -4.3305579e-06 -6.8878835e-06 -3.0233508e-05 2.4129718e-05 -410.14128 0 Loop time of 0.85344 on 1 procs for 675 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.135482226 -410.141277147 -410.141277147 Force two-norm initial, final = 0.987954 4.43866e-08 Force max component initial, final = 0.914245 2.59051e-08 Final line search alpha, max atom move = 1 2.59051e-08 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70996 | 0.70996 | 0.70996 | 0.0 | 83.19 Neigh | 0.043723 | 0.043723 | 0.043723 | 0.0 | 5.12 Comm | 0.025484 | 0.025484 | 0.025484 | 0.0 | 2.99 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.08 Other | | 0.0734 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22772 ave 22772 max 22772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22772 Ave neighs/atom = 196.31 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 : 802315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802315 -410.04512 -410.04512 212.47098 -306.21418 -148.71579 1092.3429 -410.04512 0 802400 -410.05094 -410.05094 1.8695769 -1.8370217 3.0346219 4.4111307 -410.05094 0 802500 -410.05095 -410.05095 -0.33784339 0.13680522 1.6380025 -2.7883379 -410.05095 0 802600 -410.05095 -410.05095 -0.43849091 0.19995528 0.59520246 -2.1106305 -410.05095 0 802642 -410.05095 -410.05095 -0.040690876 -0.060680652 -0.047129033 -0.014262942 -410.05095 0 Loop time of 0.442849 on 1 procs for 327 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.045123988 -410.050951659 -410.050951659 Force two-norm initial, final = 1.03024 9.64654e-05 Force max component initial, final = 0.935917 5.20154e-05 Final line search alpha, max atom move = 1 5.20154e-05 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34926 | 0.34926 | 0.34926 | 0.0 | 78.87 Neigh | 0.04336 | 0.04336 | 0.04336 | 0.0 | 9.79 Comm | 0.014117 | 0.014117 | 0.014117 | 0.0 | 3.19 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.08 Other | | 0.03566 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22772 ave 22772 max 22772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22772 Ave neighs/atom = 196.31 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 : 802642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802642 -409.95651 -409.95651 162.5467 -406.73326 -154.27544 1048.6488 -409.95651 0 802700 -409.96176 -409.96176 -18.497181 -6.3374591 -26.584042 -22.570042 -409.96176 0 802800 -409.96183 -409.96183 -0.19033747 -0.52093961 -0.42188484 0.37181204 -409.96183 0 802900 -409.96183 -409.96183 0.040565805 0.26669951 -0.352399 0.2073969 -409.96183 0 803000 -409.96183 -409.96183 0.016954509 0.049148139 -0.0045089559 0.0062243428 -409.96183 0 803100 -409.96183 -409.96183 9.2122742e-06 2.1696312e-05 1.2825059e-05 -6.8845483e-06 -409.96183 0 803176 -409.96183 -409.96183 1.7151725e-06 1.8507317e-06 1.3937791e-06 1.9010067e-06 -409.96183 0 Loop time of 0.688364 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 = -409.956510803 -409.961831594 -409.961831594 Force two-norm initial, final = 1.01962 3.62225e-09 Force max component initial, final = 0.898669 1.62866e-09 Final line search alpha, max atom move = 1 1.62866e-09 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57418 | 0.57418 | 0.57418 | 0.0 | 83.41 Neigh | 0.034387 | 0.034387 | 0.034387 | 0.0 | 5.00 Comm | 0.020331 | 0.020331 | 0.020331 | 0.0 | 2.95 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.08 Other | | 0.0588 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22776 ave 22776 max 22776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22776 Ave neighs/atom = 196.345 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 : 803176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803176 -409.94703 -409.94703 30.151731 4.2555315 -89.311921 175.51158 -409.94703 0 803200 -409.94717 -409.94717 43.458561 53.88457 40.669333 35.82178 -409.94717 0 803300 -409.94718 -409.94718 -0.4782794 -0.12001316 -1.3157125 0.00088745376 -409.94718 0 803400 -409.94718 -409.94718 -0.33846242 -0.26436112 -0.56401239 -0.18701375 -409.94718 0 803500 -409.94718 -409.94718 -0.0015058462 -0.0052722479 -6.2539441e-05 0.00081724876 -409.94718 0 803600 -409.94718 -409.94718 0.00055016636 0.00037895742 0.00073302018 0.00053852148 -409.94718 0 803700 -409.94718 -409.94718 1.2343406e-06 1.1263247e-06 1.3956621e-06 1.181035e-06 -409.94718 0 803800 -409.94718 -409.94718 -3.5043891e-09 -5.3899036e-09 -7.3617912e-09 2.2385273e-09 -409.94718 0 803850 -409.94718 -409.94718 1.2067159e-09 -7.7291424e-09 1.7829796e-09 9.5663104e-09 -409.94718 0 Loop time of 0.81641 on 1 procs for 674 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.947032818 -409.947177059 -409.947177059 Force two-norm initial, final = 0.175412 1.37001e-11 Force max component initial, final = 0.150435 8.19918e-12 Final line search alpha, max atom move = 1 8.19918e-12 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70971 | 0.70971 | 0.70971 | 0.0 | 86.93 Neigh | 0.01072 | 0.01072 | 0.01072 | 0.0 | 1.31 Comm | 0.023033 | 0.023033 | 0.023033 | 0.0 | 2.82 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.09 Other | | 0.07206 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22784 ave 22784 max 22784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22784 Ave neighs/atom = 196.414 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 : 803850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803850 -409.85746 -409.85746 113.71996 -455.34054 -165.09709 961.59752 -409.85746 0 803900 -409.86191 -409.86191 64.139294 74.573975 68.587092 49.256816 -409.86191 0 804000 -409.86204 -409.86204 -9.6334039 -8.0048533 -8.5628377 -12.332521 -409.86204 0 804100 -409.86205 -409.86205 -6.0376788 -8.593076 -9.0620406 -0.45791969 -409.86205 0 804200 -409.86205 -409.86205 1.4786156 1.9541589 2.106194 0.37549375 -409.86205 0 804300 -409.86205 -409.86205 0.25445533 0.37485684 0.12001171 0.26849744 -409.86205 0 804400 -409.86205 -409.86205 0.001628845 -0.00085599108 0.0029892949 0.0027532313 -409.86205 0 804444 -409.86205 -409.86205 0.0041689834 0.016291858 -0.0038106326 2.5724588e-05 -409.86205 0 Loop time of 0.82594 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 = -409.857463508 -409.862050562 -409.862050562 Force two-norm initial, final = 0.96605 1.44774e-05 Force max component initial, final = 0.824239 1.39709e-05 Final line search alpha, max atom move = 1 1.39709e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63413 | 0.63413 | 0.63413 | 0.0 | 76.78 Neigh | 0.099964 | 0.099964 | 0.099964 | 0.0 | 12.10 Comm | 0.026901 | 0.026901 | 0.026901 | 0.0 | 3.26 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.08 Other | | 0.06415 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22980 ave 22980 max 22980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22980 Ave neighs/atom = 198.103 Neighbor list builds = 186 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 : 804444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804444 -409.78206 -409.78206 92.943085 -423.28347 -148.56932 850.68205 -409.78206 0 804500 -409.78563 -409.78563 5.9394039 30.886869 7.4374577 -20.506115 -409.78563 0 804600 -409.78567 -409.78567 0.58255162 2.8827638 1.9810334 -3.1161423 -409.78567 0 804700 -409.78567 -409.78567 0.78847954 0.28448462 0.96091642 1.1200376 -409.78567 0 804800 -409.78567 -409.78567 -0.058846974 -0.056379677 0.15507035 -0.27523159 -409.78567 0 804900 -409.78567 -409.78567 -0.00049590256 7.2843061e-05 -0.0012669676 -0.00029358312 -409.78567 0 804946 -409.78567 -409.78567 4.729213e-05 -1.3387098e-05 9.8287311e-05 5.6976176e-05 -409.78567 0 Loop time of 0.607793 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 = -409.782061241 -409.785668836 -409.785668836 Force two-norm initial, final = 0.863091 3.62223e-07 Force max component initial, final = 0.729274 8.42688e-08 Final line search alpha, max atom move = 1 8.42688e-08 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5191 | 0.5191 | 0.5191 | 0.0 | 85.41 Neigh | 0.019237 | 0.019237 | 0.019237 | 0.0 | 3.17 Comm | 0.017462 | 0.017462 | 0.017462 | 0.0 | 2.87 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.09 Other | | 0.05136 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22972 ave 22972 max 22972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22972 Ave neighs/atom = 198.034 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 : 804946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804946 -409.71718 -409.71718 83.646252 -363.35694 -125.83206 740.12775 -409.71718 0 805000 -409.71982 -409.71982 21.743654 -16.593562 15.700121 66.124405 -409.71982 0 805100 -409.71986 -409.71986 0.11258605 0.69841391 -0.58619169 0.22553594 -409.71986 0 805200 -409.71986 -409.71986 0.62860117 0.30684574 1.2173725 0.36158529 -409.71986 0 805300 -409.71986 -409.71986 0.0014826215 0.0010612493 0.0018221826 0.0015644327 -409.71986 0 805400 -409.71986 -409.71986 3.2185445e-05 5.2564181e-05 4.2711341e-05 1.2808125e-06 -409.71986 0 805500 -409.71986 -409.71986 9.5459161e-08 3.3202457e-10 -4.3559121e-08 3.2960458e-07 -409.71986 0 805600 -409.71986 -409.71986 -1.6291131e-08 -3.2867517e-08 2.4916229e-08 -4.0922105e-08 -409.71986 0 805674 -409.71986 -409.71986 -6.123937e-10 7.766663e-10 3.3782482e-09 -5.9920956e-09 -409.71986 0 Loop time of 0.90089 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 = -409.717177412 -409.719857033 -409.719857033 Force two-norm initial, final = 0.748378 6.72206e-12 Force max component initial, final = 0.634582 5.13661e-12 Final line search alpha, max atom move = 1 5.13661e-12 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77124 | 0.77124 | 0.77124 | 0.0 | 85.61 Neigh | 0.024135 | 0.024135 | 0.024135 | 0.0 | 2.68 Comm | 0.025583 | 0.025583 | 0.025583 | 0.0 | 2.84 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.08 Other | | 0.07903 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22976 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 198.069 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 : 805674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805674 -409.66382 -409.66382 73.240439 -293.08038 -104.07722 616.87892 -409.66382 0 805700 -409.66556 -409.66556 -29.413535 -35.840035 19.74095 -72.14152 -409.66556 0 805800 -409.66565 -409.66565 -0.56583414 -0.41999338 4.149795 -5.4273041 -409.66565 0 805900 -409.66565 -409.66565 0.49604661 1.6258437 1.1455924 -1.2832962 -409.66565 0 806000 -409.66565 -409.66565 -0.13185813 0.05890265 -0.21215851 -0.24231852 -409.66565 0 806100 -409.66565 -409.66565 -0.0094256066 -0.015961192 -0.059827037 0.047511409 -409.66565 0 806160 -409.66565 -409.66565 -0.0014486655 -0.0036744373 -0.0053318108 0.0046602516 -409.66565 0 Loop time of 0.622319 on 1 procs for 486 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.663820842 -409.665647184 -409.665647184 Force two-norm initial, final = 0.619751 7.37327e-06 Force max component initial, final = 0.528971 4.57241e-06 Final line search alpha, max atom move = 1 4.57241e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52616 | 0.52616 | 0.52616 | 0.0 | 84.55 Neigh | 0.024869 | 0.024869 | 0.024869 | 0.0 | 4.00 Comm | 0.017904 | 0.017904 | 0.017904 | 0.0 | 2.88 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.09 Other | | 0.05273 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23008 ave 23008 max 23008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23008 Ave neighs/atom = 198.345 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806160 -409.6226 -409.6226 58.483938 -219.10459 -85.32186 479.87827 -409.6226 0 806200 -409.62367 -409.62367 -16.4617 -26.68104 -18.412852 -4.291208 -409.62367 0 806300 -409.62369 -409.62369 0.034425602 -0.51427443 0.029794616 0.58775662 -409.62369 0 806400 -409.62369 -409.62369 -0.02847645 -0.55971871 0.3566115 0.11767786 -409.62369 0 806500 -409.62369 -409.62369 0.3159084 0.1110325 0.55880544 0.27788725 -409.62369 0 806600 -409.62369 -409.62369 0.020973376 0.040022863 -0.048133068 0.071030331 -409.62369 0 806700 -409.62369 -409.62369 0.0008444931 0.0050509543 -0.0013813025 -0.0011361725 -409.62369 0 806800 -409.62369 -409.62369 0.00022940933 0.0002076425 0.00036627797 0.00011430753 -409.62369 0 806900 -409.62369 -409.62369 3.3803081e-07 3.2340757e-06 -7.7159724e-06 5.4959891e-06 -409.62369 0 807000 -409.62369 -409.62369 3.6826023e-08 3.7918906e-08 4.009597e-08 3.2463192e-08 -409.62369 0 807050 -409.62369 -409.62369 -3.9942039e-10 4.4580263e-09 -7.3560924e-10 -4.9206782e-09 -409.62369 0 Loop time of 1.05421 on 1 procs for 890 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.622599345 -409.62369455 -409.62369455 Force two-norm initial, final = 0.479433 6.91023e-12 Force max component initial, final = 0.411536 4.21942e-12 Final line search alpha, max atom move = 1 4.21942e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90937 | 0.90937 | 0.90937 | 0.0 | 86.26 Neigh | 0.024494 | 0.024494 | 0.024494 | 0.0 | 2.32 Comm | 0.029651 | 0.029651 | 0.029651 | 0.0 | 2.81 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.0009346 | 0.0009346 | 0.0009346 | 0.0 | 0.09 Other | | 0.08956 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23008 ave 23008 max 23008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23008 Ave neighs/atom = 198.345 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 : 807050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807050 -409.59387 -409.59387 41.153231 -142.5595 -68.675919 334.69511 -409.59387 0 807100 -409.5944 -409.5944 -1.5437375 1.7772314 0.82326175 -7.2317057 -409.5944 0 807200 -409.59441 -409.59441 0.77910131 1.1615905 0.54846816 0.62724525 -409.59441 0 807300 -409.59441 -409.59441 0.081197784 0.058043078 0.33142658 -0.14587631 -409.59441 0 807400 -409.59441 -409.59441 0.15729557 0.079245854 -0.044214315 0.43685518 -409.59441 0 807500 -409.59441 -409.59441 0.0030915431 -0.0033470497 0.0067389263 0.0058827526 -409.59441 0 807600 -409.59441 -409.59441 0.00023473716 0.00028796667 0.00069217077 -0.00027592598 -409.59441 0 807697 -409.59441 -409.59441 -0.00028632086 -0.00033570851 -0.00060249093 7.9236871e-05 -409.59441 0 Loop time of 0.801361 on 1 procs for 647 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.593871932 -409.594406071 -409.594406071 Force two-norm initial, final = 0.332354 5.97104e-07 Force max component initial, final = 0.287053 5.16762e-07 Final line search alpha, max atom move = 1 5.16762e-07 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68811 | 0.68811 | 0.68811 | 0.0 | 85.87 Neigh | 0.021138 | 0.021138 | 0.021138 | 0.0 | 2.64 Comm | 0.022558 | 0.022558 | 0.022558 | 0.0 | 2.81 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.08 Other | | 0.06876 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23036 ave 23036 max 23036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23036 Ave neighs/atom = 198.586 Neighbor list builds = 39 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807697 -409.57786 -409.57786 22.621302 -64.384278 -53.441419 185.6896 -409.57786 0 807700 -409.57792 -409.57792 -84.50072 119.11256 -37.363716 -335.25101 -409.57792 0 807800 -409.57803 -409.57803 1.2336912 1.608609 1.3523674 0.74009714 -409.57803 0 807900 -409.57803 -409.57803 -0.61321907 -0.58424314 0.38215447 -1.6375685 -409.57803 0 808000 -409.57803 -409.57803 0.22552735 0.44852108 -0.19420893 0.42226991 -409.57803 0 808100 -409.57803 -409.57803 0.06810119 0.052695663 0.07448951 0.077118398 -409.57803 0 808200 -409.57803 -409.57803 0.00010758529 0.0016000906 -0.00069371564 -0.00058361914 -409.57803 0 808300 -409.57803 -409.57803 -9.2703983e-07 -3.2145084e-05 -2.5395456e-05 5.4759421e-05 -409.57803 0 808400 -409.57803 -409.57803 -5.8919264e-08 1.1394832e-07 2.5647074e-07 -5.4717685e-07 -409.57803 0 808500 -409.57803 -409.57803 -9.6670479e-08 -2.6251806e-07 -3.5407426e-08 7.9140461e-09 -409.57803 0 808559 -409.57803 -409.57803 3.6274031e-10 1.1044982e-08 -2.7872652e-10 -9.6780345e-09 -409.57803 0 Loop time of 1.04419 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 = -409.577856023 -409.57802575 -409.57802575 Force two-norm initial, final = 0.183235 1.29873e-11 Force max component initial, final = 0.159267 9.47388e-12 Final line search alpha, max atom move = 1 9.47388e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90708 | 0.90708 | 0.90708 | 0.0 | 86.87 Neigh | 0.016211 | 0.016211 | 0.016211 | 0.0 | 1.55 Comm | 0.028987 | 0.028987 | 0.028987 | 0.0 | 2.78 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.02 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.09 Other | | 0.0908 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23056 ave 23056 max 23056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23056 Ave neighs/atom = 198.759 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808559 -409.57468 -409.57468 4.0223127 14.69961 -39.001876 36.369204 -409.57468 0 808600 -409.57469 -409.57469 -0.40798065 -0.18445656 -0.51663376 -0.52285163 -409.57469 0 808700 -409.57469 -409.57469 0.017925321 0.50596907 -0.73836455 0.28617144 -409.57469 0 808800 -409.57469 -409.57469 -0.78735168 -0.82689505 -0.81931389 -0.71584611 -409.57469 0 808900 -409.57469 -409.57469 -0.6489982 -0.30186221 -0.7750699 -0.87006248 -409.57469 0 808976 -409.57469 -409.57469 -0.10262348 -0.12807238 -0.046277802 -0.13352025 -409.57469 0 Loop time of 0.512337 on 1 procs for 417 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.574675138 -409.574688852 -409.574688852 Force two-norm initial, final = 0.0499897 0.000165214 Force max component initial, final = 0.0334532 0.000114524 Final line search alpha, max atom move = 1 0.000114524 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44853 | 0.44853 | 0.44853 | 0.0 | 87.55 Neigh | 0.00389 | 0.00389 | 0.00389 | 0.0 | 0.76 Comm | 0.014074 | 0.014074 | 0.014074 | 0.0 | 2.75 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.08 Other | | 0.04532 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23156 ave 23156 max 23156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23156 Ave neighs/atom = 199.621 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808976 -409.58438 -409.58438 -13.74598 93.995485 -24.856734 -110.37669 -409.58438 0 809000 -409.58445 -409.58445 3.8218265 3.99782 -2.0103669 9.4780263 -409.58445 0 809100 -409.58445 -409.58445 0.012615703 -1.2543519 1.5743075 -0.28210845 -409.58445 0 809200 -409.58445 -409.58445 -0.09611161 -0.0349996 -0.11863909 -0.13469614 -409.58445 0 809300 -409.58445 -409.58445 0.028105855 0.040634139 0.010648836 0.03303459 -409.58445 0 809400 -409.58445 -409.58445 -0.0028142805 -0.0028203663 -0.002424063 -0.0031984121 -409.58445 0 809500 -409.58445 -409.58445 -0.00014824601 -0.00012523036 -0.00016226389 -0.00015724378 -409.58445 0 809592 -409.58445 -409.58445 -4.7262997e-08 -1.206504e-07 1.6476244e-07 -1.8590103e-07 -409.58445 0 Loop time of 0.770303 on 1 procs for 616 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.584382765 -409.584450287 -409.584450287 Force two-norm initial, final = 0.130623 4.04222e-10 Force max component initial, final = 0.0946743 1.59459e-10 Final line search alpha, max atom move = 1 1.59459e-10 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67337 | 0.67337 | 0.67337 | 0.0 | 87.42 Neigh | 0.007479 | 0.007479 | 0.007479 | 0.0 | 0.97 Comm | 0.021169 | 0.021169 | 0.021169 | 0.0 | 2.75 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.09 Other | | 0.06746 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23156 ave 23156 max 23156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23156 Ave neighs/atom = 199.621 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809592 -409.60697 -409.60697 -29.410429 173.43168 -10.337588 -251.32538 -409.60697 0 809600 -409.60722 -409.60722 0.27413373 2.8188366 7.4935925 -9.4900278 -409.60722 0 809700 -409.60729 -409.60729 -2.2637786 -5.3613952 -5.4250463 3.9951057 -409.60729 0 809800 -409.60729 -409.60729 0.29233238 1.1286772 0.0098463444 -0.26152639 -409.60729 0 809900 -409.60729 -409.60729 0.0016107423 0.044497361 0.020481134 -0.060146268 -409.60729 0 810000 -409.60729 -409.60729 8.3114343e-06 0.0020338622 -0.0020824012 7.3473309e-05 -409.60729 0 810100 -409.60729 -409.60729 -1.0716735e-08 8.2534258e-07 -6.3868315e-07 -2.1880963e-07 -409.60729 0 810200 -409.60729 -409.60729 1.5285096e-08 -4.0626258e-07 2.6436075e-07 1.8775712e-07 -409.60729 0 810294 -409.60729 -409.60729 -4.31081e-09 -2.7306503e-09 -6.7363503e-09 -3.4654293e-09 -409.60729 0 Loop time of 0.858676 on 1 procs for 702 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.606966587 -409.607290495 -409.607290495 Force two-norm initial, final = 0.272366 9.13091e-12 Force max component initial, final = 0.215567 5.77794e-12 Final line search alpha, max atom move = 1 5.77794e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74822 | 0.74822 | 0.74822 | 0.0 | 87.14 Neigh | 0.011232 | 0.011232 | 0.011232 | 0.0 | 1.31 Comm | 0.02379 | 0.02379 | 0.02379 | 0.0 | 2.77 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.09 Other | | 0.07451 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22996 ave 22996 max 22996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22996 Ave neighs/atom = 198.241 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 : 810294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810294 -409.64233 -409.64233 -42.260443 252.23393 4.9635477 -383.97881 -409.64233 0 810300 -409.64292 -409.64292 -105.36391 -116.77281 -171.17748 -28.141458 -409.64292 0 810400 -409.6431 -409.6431 -2.6170929 -0.91923314 -3.9173136 -3.0147319 -409.6431 0 810500 -409.6431 -409.6431 0.25322409 0.44523053 0.50047118 -0.18602945 -409.6431 0 810600 -409.6431 -409.6431 0.051556841 0.19580795 0.22889412 -0.27003154 -409.6431 0 810700 -409.6431 -409.6431 0.038734142 -0.0047465134 -0.0011943441 0.12214328 -409.6431 0 810798 -409.6431 -409.6431 0.014289776 0.021402318 0.0026790542 0.018787957 -409.6431 0 Loop time of 0.638506 on 1 procs for 504 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.642332253 -409.643099633 -409.643099633 Force two-norm initial, final = 0.41013 2.51447e-05 Force max component initial, final = 0.329332 1.83523e-05 Final line search alpha, max atom move = 1 1.83523e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54544 | 0.54544 | 0.54544 | 0.0 | 85.43 Neigh | 0.019557 | 0.019557 | 0.019557 | 0.0 | 3.06 Comm | 0.01811 | 0.01811 | 0.01811 | 0.0 | 2.84 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.08 Other | | 0.05476 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23012 ave 23012 max 23012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23012 Ave neighs/atom = 198.379 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 : 810798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810798 -409.69027 -409.69027 -51.022592 330.19368 21.698188 -504.95964 -409.69027 0 810800 -409.6904 -409.6904 -124.31105 -147.3964 -149.5731 -75.96365 -409.6904 0 810900 -409.69162 -409.69162 15.415782 19.101721 23.073046 4.072579 -409.69162 0 811000 -409.69164 -409.69164 4.1199161 6.3992716 6.9237892 -0.96331243 -409.69164 0 811100 -409.69164 -409.69164 0.24905031 0.85195535 0.93437828 -1.0391827 -409.69164 0 811200 -409.69164 -409.69164 1.6402036 1.4618141 1.5178499 1.9409467 -409.69164 0 811300 -409.69164 -409.69164 -0.81471274 -0.64998671 -0.62709337 -1.1670582 -409.69164 0 811400 -409.69164 -409.69164 -0.6597941 -0.36698539 -0.32863967 -1.2837573 -409.69164 0 811500 -409.69164 -409.69164 0.0082766413 0.015543534 0.0061948357 0.003091554 -409.69164 0 811600 -409.69164 -409.69164 -0.00069531539 -0.00052699494 -0.001146036 -0.00041291518 -409.69164 0 811700 -409.69164 -409.69164 -4.6214667e-05 -7.2913539e-05 -3.0395496e-05 -3.5334968e-05 -409.69164 0 811800 -409.69164 -409.69164 -3.6897348e-07 -1.4302319e-07 -7.5425764e-07 -2.0963961e-07 -409.69164 0 811838 -409.69164 -409.69164 2.4777519e-08 3.276123e-08 2.0326861e-08 2.1244465e-08 -409.69164 0 Loop time of 1.45696 on 1 procs for 1040 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.690266922 -409.691638268 -409.691638268 Force two-norm initial, final = 0.539349 3.79318e-11 Force max component initial, final = 0.433066 2.80886e-11 Final line search alpha, max atom move = 1 2.80886e-11 Iterations, force evaluations = 1040 2079 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1567 | 1.1567 | 1.1567 | 0.0 | 79.39 Neigh | 0.1361 | 0.1361 | 0.1361 | 0.0 | 9.34 Comm | 0.045235 | 0.045235 | 0.045235 | 0.0 | 3.10 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.02 Modify | 0.0011349 | 0.0011349 | 0.0011349 | 0.0 | 0.08 Other | | 0.1175 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23008 ave 23008 max 23008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23008 Ave neighs/atom = 198.345 Neighbor list builds = 238 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811838 -409.75037 -409.75037 -54.190548 407.11439 40.58022 -610.26626 -409.75037 0 811900 -409.7524 -409.7524 27.027406 30.518441 46.100246 4.4635299 -409.7524 0 812000 -409.75246 -409.75246 14.913191 17.769291 21.114645 5.8556393 -409.75246 0 812100 -409.75247 -409.75247 0.56163013 3.1236769 3.1855154 -4.6243019 -409.75247 0 812200 -409.75247 -409.75247 0.31619794 0.37962857 0.42457695 0.14438829 -409.75247 0 812300 -409.75247 -409.75247 0.15473813 0.10858733 -0.10222058 0.45784766 -409.75247 0 812400 -409.75247 -409.75247 -0.0034048734 -0.02113964 -0.023385935 0.034310954 -409.75247 0 812500 -409.75247 -409.75247 -0.015605151 -0.029394054 -0.01509901 -0.0023223908 -409.75247 0 812600 -409.75247 -409.75247 5.866316e-06 -4.1164728e-05 -0.00022758163 0.0002863453 -409.75247 0 812700 -409.75247 -409.75247 -1.6993005e-07 -1.0540778e-06 -3.4809458e-06 4.0252335e-06 -409.75247 0 812800 -409.75247 -409.75247 -2.1684086e-08 -5.6777603e-08 -2.31883e-08 1.4913646e-08 -409.75247 0 812900 -409.75247 -409.75247 8.0954323e-09 1.4746412e-08 -7.67577e-10 1.0307462e-08 -409.75247 0 813000 -409.75247 -409.75247 8.2683946e-10 3.1231484e-10 4.3601663e-10 1.7321869e-09 -409.75247 0 813023 -409.75247 -409.75247 -6.9832313e-10 8.1437288e-10 -8.4900238e-10 -2.0603399e-09 -409.75247 0 Loop time of 1.64195 on 1 procs for 1185 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.750372707 -409.752471373 -409.752471373 Force two-norm initial, final = 0.656735 2.59044e-12 Force max component initial, final = 0.523334 1.76716e-12 Final line search alpha, max atom move = 1 1.76716e-12 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2951 | 1.2951 | 1.2951 | 0.0 | 78.88 Neigh | 0.16348 | 0.16348 | 0.16348 | 0.0 | 9.96 Comm | 0.051382 | 0.051382 | 0.051382 | 0.0 | 3.13 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.02 Modify | 0.0012634 | 0.0012634 | 0.0012634 | 0.0 | 0.08 Other | | 0.1304 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23024 ave 23024 max 23024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23024 Ave neighs/atom = 198.483 Neighbor list builds = 285 Dangerous builds = 243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813023 -409.82178 -409.82178 -78.183877 443.66288 57.93133 -736.14584 -409.82178 0 813100 -409.82473 -409.82473 -8.7119384 -10.27916 -9.7731587 -6.083496 -409.82473 0 813200 -409.82476 -409.82476 -0.20629592 1.1075989 1.4326813 -3.1591679 -409.82476 0 813300 -409.82477 -409.82477 -1.5597913 -1.196571 -1.1220542 -2.3607486 -409.82477 0 813400 -409.82477 -409.82477 -0.16319587 -0.318077 -0.060337092 -0.11117353 -409.82477 0 813500 -409.82477 -409.82477 -0.023834622 0.38460442 0.11645273 -0.57256102 -409.82477 0 813600 -409.82477 -409.82477 -0.072780841 -0.13565899 -0.011685051 -0.070998485 -409.82477 0 813700 -409.82477 -409.82477 -0.0083344667 -0.0049157268 -0.020856015 0.00076834172 -409.82477 0 813731 -409.82477 -409.82477 -6.9175392e-05 0.02754969 0.0034033285 -0.031160544 -409.82477 0 Loop time of 0.988348 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 = -409.821778985 -409.824768094 -409.824768094 Force two-norm initial, final = 0.770177 3.59258e-05 Force max component initial, final = 0.631217 2.67246e-05 Final line search alpha, max atom move = 1 2.67246e-05 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78449 | 0.78449 | 0.78449 | 0.0 | 79.37 Neigh | 0.09161 | 0.09161 | 0.09161 | 0.0 | 9.27 Comm | 0.030792 | 0.030792 | 0.030792 | 0.0 | 3.12 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.08 Other | | 0.08051 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 Neighbor list builds = 164 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813731 -409.90287 -409.90287 -114.65221 445.74024 76.691519 -866.3884 -409.90287 0 813800 -409.90679 -409.90679 23.144248 33.378955 28.574207 7.4795826 -409.90679 0 813900 -409.90683 -409.90683 1.9182889 0.98500468 2.0412525 2.7286094 -409.90683 0 814000 -409.90683 -409.90683 0.19896199 0.60827897 -0.85755136 0.84615837 -409.90683 0 814100 -409.90683 -409.90683 0.054578583 0.022302932 -0.025158957 0.16659177 -409.90683 0 814200 -409.90683 -409.90683 -0.013038039 -0.016618507 -0.0041193295 -0.018376279 -409.90683 0 814300 -409.90683 -409.90683 -0.0038472815 -0.038077535 0.0095718833 0.016963808 -409.90683 0 814400 -409.90683 -409.90683 0.0055306063 0.0012078711 0.0073153793 0.0080685685 -409.90683 0 814500 -409.90683 -409.90683 0.00067059573 -0.00035484866 0.001491302 0.00087533388 -409.90683 0 814600 -409.90683 -409.90683 1.5748061e-06 4.0280645e-06 9.1149482e-06 -8.4185944e-06 -409.90683 0 814700 -409.90683 -409.90683 7.1873166e-09 4.0431575e-08 4.1956837e-09 -2.3065309e-08 -409.90683 0 814800 -409.90683 -409.90683 -1.2373162e-08 -1.7557888e-08 -8.3226765e-09 -1.1238921e-08 -409.90683 0 814900 -409.90683 -409.90683 -2.4623259e-09 -1.0845115e-08 -1.2020509e-10 3.5783425e-09 -409.90683 0 814902 -409.90683 -409.90683 1.3076688e-09 4.7910071e-09 2.977654e-09 -3.8456547e-09 -409.90683 0 Loop time of 1.45883 on 1 procs for 1171 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.902867619 -409.906830491 -409.906830491 Force two-norm initial, final = 0.873686 6.65894e-12 Force max component initial, final = 0.7428 4.10561e-12 Final line search alpha, max atom move = 1 4.10561e-12 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2528 | 1.2528 | 1.2528 | 0.0 | 85.88 Neigh | 0.037344 | 0.037344 | 0.037344 | 0.0 | 2.56 Comm | 0.040851 | 0.040851 | 0.040851 | 0.0 | 2.80 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.02 Modify | 0.0012758 | 0.0012758 | 0.0012758 | 0.0 | 0.09 Other | | 0.1263 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22781 ave 22781 max 22781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22781 Ave neighs/atom = 196.388 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 : 814902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814902 -409.991 -409.991 -179.33576 381.12102 95.730899 -1014.8592 -409.991 0 815000 -409.99611 -409.99611 6.1238799 7.5031487 0.61145373 10.257037 -409.99611 0 815100 -409.99612 -409.99612 -4.0482505 -7.1806306 -11.602103 6.6379823 -409.99612 0 815200 -409.99612 -409.99612 -0.50826775 0.13571458 1.352899 -3.0134168 -409.99612 0 815300 -409.99612 -409.99612 -0.67288471 -1.035091 -0.92339416 -0.060168959 -409.99612 0 815400 -409.99612 -409.99612 0.0026307647 0.0032807875 0.0028654274 0.0017460791 -409.99612 0 815500 -409.99612 -409.99612 -0.0005564055 -0.0027182298 -0.0059513351 0.0070003484 -409.99612 0 815600 -409.99612 -409.99612 -1.0008695e-05 -6.1028101e-06 7.8042676e-05 -0.00010196595 -409.99612 0 815700 -409.99612 -409.99612 8.4678782e-08 7.754649e-08 9.7530321e-08 7.8959536e-08 -409.99612 0 815800 -409.99612 -409.99612 2.3015753e-09 -1.0703964e-09 2.792732e-09 5.1823901e-09 -409.99612 0 815817 -409.99612 -409.99612 2.4822152e-09 1.715744e-09 1.6591096e-09 4.0717919e-09 -409.99612 0 Loop time of 1.17473 on 1 procs for 915 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.991002352 -409.996118174 -409.996118174 Force two-norm initial, final = 0.972168 4.23721e-12 Force max component initial, final = 0.869961 3.49131e-12 Final line search alpha, max atom move = 1 3.49131e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99602 | 0.99602 | 0.99602 | 0.0 | 84.79 Neigh | 0.04269 | 0.04269 | 0.04269 | 0.0 | 3.63 Comm | 0.033729 | 0.033729 | 0.033729 | 0.0 | 2.87 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.02 Modify | 0.0010769 | 0.0010769 | 0.0010769 | 0.0 | 0.09 Other | | 0.101 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815817 -410.08409 -410.08409 -287.15053 207.3378 100.53303 -1169.3224 -410.08409 0 815900 -410.09032 -410.09032 -14.109733 -4.5190642 -6.813104 -30.997032 -410.09032 0 816000 -410.09046 -410.09046 -4.0648948 1.289997 1.5282319 -15.012913 -410.09046 0 816100 -410.09047 -410.09047 -2.2843742 -0.35940164 -0.70734495 -5.786376 -410.09047 0 816200 -410.09047 -410.09047 1.7550499 3.3712481 1.8653724 0.028529329 -410.09047 0 816300 -410.09047 -410.09047 0.43462065 0.53325891 0.70583947 0.064763554 -410.09047 0 816400 -410.09047 -410.09047 -0.06938728 0.1491295 -0.22988574 -0.12740561 -410.09047 0 816486 -410.09047 -410.09047 -0.0059764227 -0.019271123 -0.0069223774 0.0082642321 -410.09047 0 Loop time of 1.01324 on 1 procs for 669 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.084089311 -410.090469488 -410.090469488 Force two-norm initial, final = 1.06373 2.57659e-05 Force max component initial, final = 1.00215 1.65074e-05 Final line search alpha, max atom move = 1 1.65074e-05 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72535 | 0.72535 | 0.72535 | 0.0 | 71.59 Neigh | 0.17946 | 0.17946 | 0.17946 | 0.0 | 17.71 Comm | 0.035177 | 0.035177 | 0.035177 | 0.0 | 3.47 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.07 Other | | 0.07237 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 Neighbor list builds = 324 Dangerous builds = 258 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816486 -410.18084 -410.18084 -378.6633 3.802339 121.9779 -1261.7701 -410.18084 0 816500 -410.1868 -410.1868 -82.333594 -63.923476 29.746034 -212.82334 -410.1868 0 816600 -410.18802 -410.18802 -40.589755 -51.786292 -58.599961 -11.383013 -410.18802 0 816700 -410.18807 -410.18807 -8.3196132 -12.646505 -12.932469 0.62013356 -410.18807 0 816800 -410.18807 -410.18807 -0.64591585 7.7571424 6.8218297 -16.51672 -410.18807 0 816900 -410.18807 -410.18807 0.20867245 0.18187996 0.31577195 0.12836545 -410.18807 0 817000 -410.18807 -410.18807 -0.026454893 -0.04060055 0.038416555 -0.077180685 -410.18807 0 817100 -410.18807 -410.18807 -0.086534938 -0.028044198 -0.11346013 -0.11810048 -410.18807 0 817200 -410.18807 -410.18807 0.00012483699 0.00097962033 0.0009109632 -0.0015160726 -410.18807 0 817300 -410.18807 -410.18807 -1.3179466e-08 -7.3993671e-09 -3.9040003e-08 6.9009712e-09 -410.18807 0 817400 -410.18807 -410.18807 -1.625725e-09 1.729033e-09 -3.5039163e-09 -3.1022917e-09 -410.18807 0 817442 -410.18807 -410.18807 2.4643244e-09 1.5738278e-09 1.8178916e-09 4.0012537e-09 -410.18807 0 Loop time of 1.31497 on 1 procs for 956 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.180840892 -410.188070486 -410.188070486 Force two-norm initial, final = 1.12954 4.25673e-12 Force max component initial, final = 1.08106 3.42881e-12 Final line search alpha, max atom move = 1 3.42881e-12 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0129 | 1.0129 | 1.0129 | 0.0 | 77.03 Neigh | 0.1583 | 0.1583 | 0.1583 | 0.0 | 12.04 Comm | 0.042299 | 0.042299 | 0.042299 | 0.0 | 3.22 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.02 Modify | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 0.08 Other | | 0.1003 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22792 ave 22792 max 22792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22792 Ave neighs/atom = 196.483 Neighbor list builds = 287 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817442 -410.27926 -410.27926 -428.24476 -200.64948 148.03453 -1232.1193 -410.27926 0 817500 -410.28607 -410.28607 -8.8229628 -11.628239 -11.734909 -3.1057411 -410.28607 0 817600 -410.28624 -410.28624 -0.38785732 -1.3814035 0.014231031 0.2036005 -410.28624 0 817700 -410.28625 -410.28625 1.7216769 -0.084057112 2.2681477 2.98094 -410.28625 0 817800 -410.28625 -410.28625 0.025485419 0.1608995 -0.11767911 0.033235871 -410.28625 0 817900 -410.28625 -410.28625 0.2593984 0.3953491 0.45203581 -0.069189714 -410.28625 0 818000 -410.28625 -410.28625 -0.080648173 -0.10871305 -0.039634755 -0.093596712 -410.28625 0 818100 -410.28625 -410.28625 0.014415456 0.007795103 0.00074725709 0.034704008 -410.28625 0 818200 -410.28625 -410.28625 2.8965799e-05 0.00038912453 -0.00072151127 0.00041928415 -410.28625 0 818284 -410.28625 -410.28625 8.9720117e-06 8.232611e-06 8.911124e-06 9.7723002e-06 -410.28625 0 Loop time of 1.0435 on 1 procs for 842 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.2792619 -410.286246085 -410.286246085 Force two-norm initial, final = 1.11973 1.69177e-08 Force max component initial, final = 1.05525 8.3708e-09 Final line search alpha, max atom move = 1 8.3708e-09 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8891 | 0.8891 | 0.8891 | 0.0 | 85.20 Neigh | 0.034921 | 0.034921 | 0.034921 | 0.0 | 3.35 Comm | 0.029698 | 0.029698 | 0.029698 | 0.0 | 2.85 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.02 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.08 Other | | 0.0887 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818284 -410.37177 -410.37177 -384.45647 -258.5345 193.4997 -1088.3346 -410.37177 0 818300 -410.37666 -410.37666 117.93084 107.07045 209.37881 37.343256 -410.37666 0 818400 -410.3773 -410.3773 5.1261033 13.421253 -6.4096502 8.3667067 -410.3773 0 818500 -410.37731 -410.37731 -0.33233933 -0.62518105 -0.19795703 -0.17387993 -410.37731 0 818600 -410.37731 -410.37731 -0.058326825 0.45592036 -0.25784945 -0.37305139 -410.37731 0 818700 -410.37731 -410.37731 0.0057278696 0.0058877588 0.0021426672 0.009153183 -410.37731 0 818740 -410.37731 -410.37731 -0.030291317 -0.025814924 -0.037196891 -0.027862137 -410.37731 0 Loop time of 0.620447 on 1 procs for 456 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.371766472 -410.377312933 -410.377312933 Force two-norm initial, final = 1.01118 4.70392e-05 Force max component initial, final = 0.931754 3.18296e-05 Final line search alpha, max atom move = 1 3.18296e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51182 | 0.51182 | 0.51182 | 0.0 | 82.49 Neigh | 0.037647 | 0.037647 | 0.037647 | 0.0 | 6.07 Comm | 0.018455 | 0.018455 | 0.018455 | 0.0 | 2.97 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.10 Other | | 0.05182 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22824 ave 22824 max 22824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22824 Ave neighs/atom = 196.759 Neighbor list builds = 65 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818740 -410.44917 -410.44917 -308.73303 -280.08807 228.95535 -875.06638 -410.44917 0 818800 -410.45279 -410.45279 -2.077274 2.3571818 3.9535967 -12.542601 -410.45279 0 818900 -410.45283 -410.45283 -1.2357562 -3.3468506 -1.5517783 1.1913602 -410.45283 0 819000 -410.45283 -410.45283 0.33252436 -0.31040656 1.2076009 0.10037871 -410.45283 0 819100 -410.45284 -410.45284 0.14801568 0.34500988 -0.14948151 0.24851867 -410.45284 0 819200 -410.45284 -410.45284 -0.0018124207 -0.012978482 -0.021085011 0.028626231 -410.45284 0 819300 -410.45284 -410.45284 -0.00069386995 -0.00082299777 -0.00024981721 -0.0010087949 -410.45284 0 819400 -410.45284 -410.45284 -0.00013274992 -7.6884751e-05 -0.00021952499 -0.00010184 -410.45284 0 819500 -410.45284 -410.45284 1.9688526e-06 8.908451e-06 -1.6010131e-06 -1.4008801e-06 -410.45284 0 819600 -410.45284 -410.45284 6.4753241e-08 1.0306877e-07 4.8238623e-08 4.2952334e-08 -410.45284 0 819700 -410.45284 -410.45284 4.9631923e-08 5.145416e-08 1.8894379e-08 7.8547228e-08 -410.45284 0 819794 -410.45284 -410.45284 1.7935982e-09 -1.8263071e-09 -1.2356656e-10 7.3306684e-09 -410.45284 0 Loop time of 1.32443 on 1 procs for 1054 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.449173487 -410.452835618 -410.452835618 Force two-norm initial, final = 0.842137 1.23964e-11 Force max component initial, final = 0.748949 6.27517e-12 Final line search alpha, max atom move = 1 6.27517e-12 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1412 | 1.1412 | 1.1412 | 0.0 | 86.16 Neigh | 0.030662 | 0.030662 | 0.030662 | 0.0 | 2.32 Comm | 0.03732 | 0.03732 | 0.03732 | 0.0 | 2.82 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.02 Modify | 0.001229 | 0.001229 | 0.001229 | 0.0 | 0.09 Other | | 0.1138 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22820 ave 22820 max 22820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22820 Ave neighs/atom = 196.724 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 : 819794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819794 -410.50474 -410.50474 -218.50181 -312.95566 267.56296 -610.11272 -410.50474 0 819800 -410.5061 -410.5061 -115.96391 -167.60679 -151.98729 -28.29766 -410.5061 0 819900 -410.50657 -410.50657 11.609604 11.92342 20.855581 2.0498099 -410.50657 0 820000 -410.50659 -410.50659 2.8501357 4.2413636 5.0636927 -0.75464918 -410.50659 0 820100 -410.50659 -410.50659 1.5803402 2.3204769 2.9629076 -0.54236381 -410.50659 0 820200 -410.50659 -410.50659 -1.2750631 -1.1580829 -0.86312772 -1.8039786 -410.50659 0 820300 -410.50659 -410.50659 0.10776001 0.17949491 0.19458827 -0.050803145 -410.50659 0 820400 -410.50659 -410.50659 -0.013577473 0.0018384395 -0.013988998 -0.028581859 -410.50659 0 820500 -410.50659 -410.50659 -0.00018957506 -0.00043756098 -0.00036379551 0.0002326313 -410.50659 0 820600 -410.50659 -410.50659 -8.9234377e-06 -8.8240556e-06 -1.0965378e-05 -6.9808798e-06 -410.50659 0 820618 -410.50659 -410.50659 -6.3606971e-06 -4.4544792e-06 -8.0781761e-06 -6.5494361e-06 -410.50659 0 Loop time of 1.11581 on 1 procs for 824 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.50473978 -410.506588819 -410.506588819 Force two-norm initial, final = 0.650448 1.2462e-08 Force max component initial, final = 0.522068 6.90958e-09 Final line search alpha, max atom move = 1 6.90958e-09 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87817 | 0.87817 | 0.87817 | 0.0 | 78.70 Neigh | 0.11312 | 0.11312 | 0.11312 | 0.0 | 10.14 Comm | 0.035076 | 0.035076 | 0.035076 | 0.0 | 3.14 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.08 Other | | 0.08835 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22792 ave 22792 max 22792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22792 Ave neighs/atom = 196.483 Neighbor list builds = 200 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 : 820618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820618 -410.53459 -410.53459 -106.90233 -330.77088 329.33066 -319.26676 -410.53459 0 820700 -410.53515 -410.53515 -6.7297465 -10.958823 -13.315608 4.0851917 -410.53515 0 820800 -410.53517 -410.53517 -9.3992883 -12.200458 -14.72321 -1.2741969 -410.53517 0 820900 -410.53517 -410.53517 -1.2113385 -1.8969366 -2.3163538 0.57927472 -410.53517 0 821000 -410.53517 -410.53517 6.0984537 6.54603 11.656479 0.0928523 -410.53517 0 821100 -410.53518 -410.53518 -0.54406871 -0.71692952 -0.26891997 -0.64635663 -410.53518 0 821200 -410.53518 -410.53518 0.058059181 -0.087727239 0.31614179 -0.054237006 -410.53518 0 821300 -410.53518 -410.53518 -0.026359014 -0.010901136 -0.047174598 -0.021001307 -410.53518 0 821320 -410.53518 -410.53518 -0.013636081 -0.011716983 -0.016157126 -0.013034134 -410.53518 0 Loop time of 0.944944 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 = -410.534593239 -410.535175258 -410.535175258 Force two-norm initial, final = 0.491445 2.54948e-05 Force max component initial, final = 0.282996 1.38185e-05 Final line search alpha, max atom move = 1 1.38185e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74693 | 0.74693 | 0.74693 | 0.0 | 79.04 Neigh | 0.09236 | 0.09236 | 0.09236 | 0.0 | 9.77 Comm | 0.029617 | 0.029617 | 0.029617 | 0.0 | 3.13 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.08 Other | | 0.0751 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22668 ave 22668 max 22668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22668 Ave neighs/atom = 195.414 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 : 821320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821320 -410.53908 -410.53908 4.5028241 -328.01474 377.18538 -35.662168 -410.53908 0 821400 -410.53921 -410.53921 1.4228104 1.2579159 1.8843037 1.1262117 -410.53921 0 821500 -410.53921 -410.53921 0.3972244 0.68884984 0.60935348 -0.10653012 -410.53921 0 821600 -410.53921 -410.53921 0.12243037 0.14869269 0.070530889 0.14806753 -410.53921 0 821665 -410.53921 -410.53921 -0.058938368 -0.054417902 -0.059632812 -0.06276439 -410.53921 0 Loop time of 0.413087 on 1 procs for 345 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.539082321 -410.539209921 -410.539209921 Force two-norm initial, final = 0.429278 0.000140994 Force max component initial, final = 0.32267 5.36945e-05 Final line search alpha, max atom move = 1 5.36945e-05 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35928 | 0.35928 | 0.35928 | 0.0 | 86.98 Neigh | 0.0065694 | 0.0065694 | 0.0065694 | 0.0 | 1.59 Comm | 0.011507 | 0.011507 | 0.011507 | 0.0 | 2.79 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.09 Other | | 0.0353 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22648 ave 22648 max 22648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22648 Ave neighs/atom = 195.241 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 : 821665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821665 -410.52224 -410.52224 66.207971 -410.17228 404.58256 204.21363 -410.52224 0 821700 -410.52258 -410.52258 8.0009035 17.631837 -3.2571731 9.6280461 -410.52258 0 821800 -410.52259 -410.52259 -0.25399082 -0.1680786 -0.20865567 -0.38523818 -410.52259 0 821900 -410.52259 -410.52259 0.36077409 0.20091194 0.061422894 0.81998743 -410.52259 0 822000 -410.52259 -410.52259 0.13082037 0.17224213 0.03036832 0.18985066 -410.52259 0 822100 -410.52259 -410.52259 0.039264635 0.0459166 0.04613273 0.025744574 -410.52259 0 822200 -410.52259 -410.52259 0.083848896 0.050125553 0.067354004 0.13406713 -410.52259 0 822300 -410.52259 -410.52259 0.049020195 0.032683011 0.045383183 0.068994392 -410.52259 0 822400 -410.52259 -410.52259 -0.1582616 -0.21933335 -0.047880424 -0.20757101 -410.52259 0 822500 -410.52259 -410.52259 -0.0047470636 -0.0038567291 -0.0053638818 -0.0050205798 -410.52259 0 822600 -410.52259 -410.52259 -0.00039980755 -0.00038251833 -0.00041404462 -0.0004028597 -410.52259 0 822686 -410.52259 -410.52259 -2.1136206e-05 -3.3413307e-05 -2.0817565e-05 -9.1777452e-06 -410.52259 0 Loop time of 1.1959 on 1 procs for 1021 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.522239413 -410.522587306 -410.522587306 Force two-norm initial, final = 0.526035 4.33781e-08 Force max component initial, final = 0.350891 2.85965e-08 Final line search alpha, max atom move = 1 2.85965e-08 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0523 | 1.0523 | 1.0523 | 0.0 | 87.99 Neigh | 0.0061624 | 0.0061624 | 0.0061624 | 0.0 | 0.52 Comm | 0.032488 | 0.032488 | 0.032488 | 0.0 | 2.72 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.0010526 | 0.0010526 | 0.0010526 | 0.0 | 0.09 Other | | 0.1037 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22652 ave 22652 max 22652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22652 Ave neighs/atom = 195.276 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 : 822686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822686 -410.48976 -410.48976 119.48337 -427.93451 411.12827 375.25636 -410.48976 0 822700 -410.49044 -410.49044 46.416597 -30.717762 138.77502 31.19253 -410.49044 0 822800 -410.49054 -410.49054 -0.50154419 -0.71106307 -1.252164 0.45859451 -410.49054 0 822900 -410.49054 -410.49054 0.065896564 0.068148308 0.12292149 0.0066198902 -410.49054 0 823000 -410.49054 -410.49054 -0.0006949274 -0.024842652 0.034619664 -0.011861794 -410.49054 0 823100 -410.49054 -410.49054 0.0088796643 0.02576874 -0.0002176907 0.0010879438 -410.49054 0 823200 -410.49054 -410.49054 0.0021082953 0.0043192778 -0.0022782992 0.0042839072 -410.49054 0 823300 -410.49054 -410.49054 0.0032518084 0.0040985419 0.00184703 0.0038098534 -410.49054 0 823333 -410.49054 -410.49054 -0.00056891689 -0.00046747544 -0.00093745185 -0.00030182339 -410.49054 0 Loop time of 0.834184 on 1 procs for 647 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.489761721 -410.49053749 -410.49053749 Force two-norm initial, final = 0.608905 1.10607e-06 Force max component initial, final = 0.366105 8.01828e-07 Final line search alpha, max atom move = 1 8.01828e-07 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71797 | 0.71797 | 0.71797 | 0.0 | 86.07 Neigh | 0.019207 | 0.019207 | 0.019207 | 0.0 | 2.30 Comm | 0.023425 | 0.023425 | 0.023425 | 0.0 | 2.81 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.09 Other | | 0.07268 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 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 : 823333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823333 -410.44865 -410.44865 167.39569 -371.45355 400.39407 473.24655 -410.44865 0 823400 -410.44971 -410.44971 -2.0643575 -4.4634863 -2.8833488 1.1537627 -410.44971 0 823500 -410.44972 -410.44972 -0.80654148 -1.5603159 -0.00099684575 -0.85831169 -410.44972 0 823600 -410.44972 -410.44972 -0.58682503 -0.94697677 -0.19666551 -0.61683282 -410.44972 0 823700 -410.44972 -410.44972 -0.094690754 -0.08664311 -0.1401632 -0.057265948 -410.44972 0 823800 -410.44972 -410.44972 -0.054065931 -0.12443158 -0.02998151 -0.0077847032 -410.44972 0 823900 -410.44972 -410.44972 -0.015504466 0.014048591 -0.0083646796 -0.052197309 -410.44972 0 824000 -410.44972 -410.44972 -0.0056906039 -0.027680011 -0.00091200879 0.011520209 -410.44972 0 824100 -410.44972 -410.44972 -0.00020600083 -4.0245221e-05 6.2433278e-05 -0.00064019053 -410.44972 0 824200 -410.44972 -410.44972 7.9123768e-05 7.9988879e-05 5.7762451e-05 9.9619976e-05 -410.44972 0 824264 -410.44972 -410.44972 3.3703483e-08 -2.2420803e-07 6.6098123e-07 -3.3566276e-07 -410.44972 0 Loop time of 1.16857 on 1 procs for 931 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.448647224 -410.449724749 -410.449724749 Force two-norm initial, final = 0.63065 7.58351e-10 Force max component initial, final = 0.404902 5.65439e-10 Final line search alpha, max atom move = 1 5.65439e-10 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0116 | 1.0116 | 1.0116 | 0.0 | 86.57 Neigh | 0.021092 | 0.021092 | 0.021092 | 0.0 | 1.80 Comm | 0.032566 | 0.032566 | 0.032566 | 0.0 | 2.79 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.001014 | 0.001014 | 0.001014 | 0.0 | 0.09 Other | | 0.1021 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 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 : 824264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824264 -410.40532 -410.40532 184.94928 -300.14613 346.60658 508.38738 -410.40532 0 824300 -410.40642 -410.40642 -10.857613 -7.880382 -24.487457 -0.20500046 -410.40642 0 824400 -410.40646 -410.40646 -0.36844341 -0.0358487 -0.78838379 -0.28109774 -410.40646 0 824500 -410.40646 -410.40646 -0.1015701 -0.013040589 -0.23471029 -0.056959429 -410.40646 0 824600 -410.40646 -410.40646 -0.025320969 -0.05359101 0.019386128 -0.041758026 -410.40646 0 824700 -410.40646 -410.40646 -0.011077967 0.010627012 -0.02931523 -0.014545683 -410.40646 0 824800 -410.40646 -410.40646 -5.2273953e-05 2.3187709e-05 -0.00022851579 4.8506221e-05 -410.40646 0 824900 -410.40646 -410.40646 -1.3754637e-05 -2.236993e-05 -1.0849671e-05 -8.0443091e-06 -410.40646 0 825000 -410.40646 -410.40646 3.0560019e-08 -1.8034439e-07 -7.6890218e-07 1.0409266e-06 -410.40646 0 825100 -410.40646 -410.40646 4.7350841e-09 -1.3817274e-09 1.5999216e-08 -4.1223617e-10 -410.40646 0 825180 -410.40646 -410.40646 -5.0107889e-10 -2.4530794e-09 -5.4008946e-10 1.4899322e-09 -410.40646 0 Loop time of 1.13156 on 1 procs for 916 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.405320233 -410.406463503 -410.406463503 Force two-norm initial, final = 0.599827 4.222e-12 Force max component initial, final = 0.435015 2.09989e-12 Final line search alpha, max atom move = 1 2.09989e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98072 | 0.98072 | 0.98072 | 0.0 | 86.67 Neigh | 0.020325 | 0.020325 | 0.020325 | 0.0 | 1.80 Comm | 0.031613 | 0.031613 | 0.031613 | 0.0 | 2.79 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.09 Other | | 0.09771 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22880 ave 22880 max 22880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22880 Ave neighs/atom = 197.241 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 : 825180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825180 -410.36508 -410.36508 193.65093 -207.86543 295.65904 493.15917 -410.36508 0 825200 -410.36599 -410.36599 -28.962932 -53.648871 7.1365597 -40.376485 -410.36599 0 825300 -410.36607 -410.36607 -2.0394759 -7.2622525 -6.7950363 7.938861 -410.36607 0 825400 -410.36607 -410.36607 0.36404545 0.43934939 0.28611379 0.36667317 -410.36607 0 825500 -410.36607 -410.36607 0.040373847 0.083509771 -0.011554247 0.049166018 -410.36607 0 825600 -410.36607 -410.36607 -0.007455517 0.0028320599 -0.0033292741 -0.021869337 -410.36607 0 825700 -410.36607 -410.36607 0.00055471057 0.0017649302 -0.0020327332 0.0019319348 -410.36607 0 825800 -410.36607 -410.36607 3.7930697e-05 0.00044988346 -0.00086553649 0.00052944513 -410.36607 0 825900 -410.36607 -410.36607 3.120136e-05 0.00046494985 -4.0258647e-05 -0.00033108713 -410.36607 0 826000 -410.36607 -410.36607 1.7544735e-06 1.1759059e-06 1.5681021e-06 2.5194126e-06 -410.36607 0 826100 -410.36607 -410.36607 1.3275449e-09 1.5660851e-09 1.9637109e-09 4.5283875e-10 -410.36607 0 826183 -410.36607 -410.36607 -7.0910039e-10 -8.3695937e-10 -1.0806328e-09 -2.0970898e-10 -410.36607 0 Loop time of 1.2365 on 1 procs for 1003 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.365079108 -410.366071038 -410.366071038 Force two-norm initial, final = 0.536687 1.56809e-12 Force max component initial, final = 0.422038 9.24782e-13 Final line search alpha, max atom move = 1 9.24782e-13 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0718 | 1.0718 | 1.0718 | 0.0 | 86.68 Neigh | 0.022425 | 0.022425 | 0.022425 | 0.0 | 1.81 Comm | 0.034273 | 0.034273 | 0.034273 | 0.0 | 2.77 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.02 Modify | 0.0010712 | 0.0010712 | 0.0010712 | 0.0 | 0.09 Other | | 0.1067 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22872 ave 22872 max 22872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22872 Ave neighs/atom = 197.172 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 : 826183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826183 -410.33176 -410.33176 193.48713 -114.99211 254.80898 440.64451 -410.33176 0 826200 -410.33239 -410.33239 -24.451523 -45.1498 -15.459192 -12.745576 -410.33239 0 826300 -410.33248 -410.33248 -0.95319952 -0.86179187 -2.0993243 0.10151767 -410.33248 0 826400 -410.33248 -410.33248 -0.14662726 -0.19951774 -0.15561105 -0.084752986 -410.33248 0 826500 -410.33248 -410.33248 -0.23448921 -0.23942934 -0.2528282 -0.21121009 -410.33248 0 826600 -410.33248 -410.33248 0.066942111 0.093122747 0.044657275 0.063046313 -410.33248 0 826700 -410.33248 -410.33248 0.02844133 0.040047003 0.033449582 0.011827405 -410.33248 0 826800 -410.33248 -410.33248 0.012113682 0.009596621 0.019066629 0.0076777976 -410.33248 0 826874 -410.33248 -410.33248 0.0077998241 0.014188484 -0.0046715081 0.013882496 -410.33248 0 Loop time of 0.863154 on 1 procs for 691 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.331762725 -410.33248433 -410.33248433 Force two-norm initial, final = 0.457561 2.49608e-05 Force max component initial, final = 0.377147 1.21472e-05 Final line search alpha, max atom move = 1 1.21472e-05 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74929 | 0.74929 | 0.74929 | 0.0 | 86.81 Neigh | 0.012932 | 0.012932 | 0.012932 | 0.0 | 1.50 Comm | 0.024042 | 0.024042 | 0.024042 | 0.0 | 2.79 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.09 Other | | 0.07599 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22880 ave 22880 max 22880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22880 Ave neighs/atom = 197.241 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 : 826874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826874 -410.30861 -410.30861 171.74502 -38.002509 194.70152 358.53605 -410.30861 0 826900 -410.30898 -410.30898 25.901482 10.473512 44.90624 22.324693 -410.30898 0 827000 -410.30903 -410.30903 -4.5067313 -5.0194608 -6.4968977 -2.0038355 -410.30903 0 827100 -410.30903 -410.30903 -0.73033724 -0.57746046 -0.8677947 -0.74575657 -410.30903 0 827200 -410.30903 -410.30903 0.043987559 0.038672512 0.044969608 0.048320557 -410.30903 0 827300 -410.30903 -410.30903 -0.0060929501 -0.0091937417 -0.0039159546 -0.0051691541 -410.30903 0 827400 -410.30903 -410.30903 -1.0376065e-05 -8.066756e-05 5.5603701e-05 -6.0643363e-06 -410.30903 0 827500 -410.30903 -410.30903 -2.1928083e-06 -2.3464737e-05 6.9116129e-06 9.9746986e-06 -410.30903 0 827600 -410.30903 -410.30903 3.6017938e-07 9.1603944e-07 5.9084472e-07 -4.2634602e-07 -410.30903 0 827700 -410.30903 -410.30903 -5.5756609e-10 -1.4404673e-10 -1.3298937e-09 -1.9875785e-10 -410.30903 0 827800 -410.30903 -410.30903 -4.8492738e-09 -4.7067995e-09 -6.9461585e-09 -2.8948633e-09 -410.30903 0 827875 -410.30903 -410.30903 4.2120814e-10 1.6567862e-09 -2.3345517e-10 -1.5970665e-10 -410.30903 0 Loop time of 1.21408 on 1 procs for 1001 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.308614604 -410.309027734 -410.309027734 Force two-norm initial, final = 0.357866 2.09569e-12 Force max component initial, final = 0.306914 1.41852e-12 Final line search alpha, max atom move = 1 1.41852e-12 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0566 | 1.0566 | 1.0566 | 0.0 | 87.03 Neigh | 0.016874 | 0.016874 | 0.016874 | 0.0 | 1.39 Comm | 0.033802 | 0.033802 | 0.033802 | 0.0 | 2.78 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.0011303 | 0.0011303 | 0.0011303 | 0.0 | 0.09 Other | | 0.1055 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22868 ave 22868 max 22868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22868 Ave neighs/atom = 197.138 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 : 827875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827875 -410.29712 -410.29712 149.11657 52.669202 130.09375 264.58677 -410.29712 0 827900 -410.29727 -410.29727 10.654553 19.674951 13.705701 -1.4169937 -410.29727 0 828000 -410.29729 -410.29729 0.24567803 0.27787793 0.37397115 0.085185008 -410.29729 0 828100 -410.29729 -410.29729 -0.057168419 -0.30319683 0.83313658 -0.70144501 -410.29729 0 828200 -410.29729 -410.29729 0.028218929 0.013739537 0.036698036 0.034219213 -410.29729 0 828300 -410.29729 -410.29729 5.1048171e-05 0.0002286955 -0.00020800294 0.00013245195 -410.29729 0 828400 -410.29729 -410.29729 7.6039412e-07 3.3630809e-06 -1.0887802e-06 6.8816365e-09 -410.29729 0 828500 -410.29729 -410.29729 3.445806e-08 -3.8390695e-07 4.5221586e-07 3.5065272e-08 -410.29729 0 828600 -410.29729 -410.29729 -9.2199023e-10 1.777765e-09 -5.13131e-10 -4.0306046e-09 -410.29729 0 828625 -410.29729 -410.29729 3.6014392e-09 -8.8881625e-10 4.9559388e-09 6.7371951e-09 -410.29729 0 Loop time of 0.897915 on 1 procs for 750 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.297115352 -410.297292231 -410.297292231 Force two-norm initial, final = 0.25961 8.16553e-12 Force max component initial, final = 0.226521 5.76803e-12 Final line search alpha, max atom move = 1 5.76803e-12 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77877 | 0.77877 | 0.77877 | 0.0 | 86.73 Neigh | 0.016401 | 0.016401 | 0.016401 | 0.0 | 1.83 Comm | 0.025067 | 0.025067 | 0.025067 | 0.0 | 2.79 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.09 Other | | 0.07672 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22856 ave 22856 max 22856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22856 Ave neighs/atom = 197.034 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 : 828625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828625 -410.29706 -410.29706 112.81371 135.39522 69.518234 133.52769 -410.29706 0 828700 -410.2971 -410.2971 -0.76960892 0.65184148 -1.5857576 -1.3749106 -410.2971 0 828800 -410.2971 -410.2971 -3.2439464 -1.4972704 -5.4488016 -2.7857673 -410.2971 0 828900 -410.2971 -410.2971 0.11554893 0.075661879 0.10344158 0.16754332 -410.2971 0 829000 -410.2971 -410.2971 0.055436046 0.073903739 0.03957835 0.05282605 -410.2971 0 829100 -410.2971 -410.2971 0.00013034724 -0.014730394 0.004769309 0.010352126 -410.2971 0 829200 -410.2971 -410.2971 -0.00046791679 -0.0010974031 0.00028662524 -0.00059297246 -410.2971 0 829300 -410.2971 -410.2971 -8.0471182e-06 2.821583e-05 -1.3630231e-05 -3.8726953e-05 -410.2971 0 829400 -410.2971 -410.2971 -1.1554171e-08 5.0534596e-08 -7.1372225e-08 -1.3824883e-08 -410.2971 0 829500 -410.2971 -410.2971 -2.2589986e-08 -3.1059289e-08 -3.2908407e-08 -3.802261e-09 -410.2971 0 829525 -410.2971 -410.2971 1.2048949e-08 7.6040838e-09 1.1793482e-08 1.6749281e-08 -410.2971 0 Loop time of 1.10884 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 = -410.297058034 -410.29709924 -410.29709924 Force two-norm initial, final = 0.174112 2.17545e-11 Force max component initial, final = 0.115929 1.43419e-11 Final line search alpha, max atom move = 1 1.43419e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96899 | 0.96899 | 0.96899 | 0.0 | 87.39 Neigh | 0.011328 | 0.011328 | 0.011328 | 0.0 | 1.02 Comm | 0.030481 | 0.030481 | 0.030481 | 0.0 | 2.75 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.02 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.09 Other | | 0.09687 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22852 ave 22852 max 22852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22852 Ave neighs/atom = 197 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 : 829525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829525 -410.30811 -410.30811 35.787423 174.59199 -34.407246 -32.822478 -410.30811 0 829600 -410.30819 -410.30819 4.2381967 5.8729232 -1.4167649 8.2584319 -410.30819 0 829700 -410.30819 -410.30819 0.16961447 -0.7650682 0.21151534 1.0623963 -410.30819 0 829753 -410.30819 -410.30819 -0.026684313 -0.032526432 -0.022040226 -0.025486281 -410.30819 0 Loop time of 0.292266 on 1 procs for 228 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.308112238 -410.308189871 -410.308189871 Force two-norm initial, final = 0.159205 5.88591e-05 Force max component initial, final = 0.149503 2.785e-05 Final line search alpha, max atom move = 1 2.785e-05 Iterations, force evaluations = 228 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2505 | 0.2505 | 0.2505 | 0.0 | 85.71 Neigh | 0.0077701 | 0.0077701 | 0.0077701 | 0.0 | 2.66 Comm | 0.0083261 | 0.0083261 | 0.0083261 | 0.0 | 2.85 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.09 Other | | 0.02539 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22868 ave 22868 max 22868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22868 Ave neighs/atom = 197.138 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 : 829753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829753 -410.32982 -410.32982 -20.35615 227.89008 -119.75963 -169.1989 -410.32982 0 829800 -410.33008 -410.33008 -1.9964568 2.3888715 -0.045113938 -8.3331279 -410.33008 0 829900 -410.33008 -410.33008 -0.78909091 0.48504956 0.31067848 -3.1630008 -410.33008 0 830000 -410.33008 -410.33008 -0.58136409 -0.80449449 -0.54777686 -0.39182091 -410.33008 0 830100 -410.33008 -410.33008 -0.024124821 -0.038923953 -0.010239363 -0.023211148 -410.33008 0 830200 -410.33008 -410.33008 -0.00019094035 -0.00030898431 -7.6031256e-05 -0.00018780549 -410.33008 0 830300 -410.33008 -410.33008 -9.4230835e-07 1.87545e-06 -4.1566695e-06 -5.4570551e-07 -410.33008 0 830400 -410.33008 -410.33008 -1.0919983e-07 -1.1766168e-07 -1.5354915e-07 -5.6388677e-08 -410.33008 0 830409 -410.33008 -410.33008 -1.3738107e-08 -1.320893e-08 -1.8318083e-08 -9.6873085e-09 -410.33008 0 Loop time of 0.826299 on 1 procs for 656 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.329818378 -410.330081787 -410.330081787 Force two-norm initial, final = 0.271849 2.69289e-11 Force max component initial, final = 0.195147 1.56873e-11 Final line search alpha, max atom move = 1 1.56873e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70478 | 0.70478 | 0.70478 | 0.0 | 85.29 Neigh | 0.025901 | 0.025901 | 0.025901 | 0.0 | 3.13 Comm | 0.023706 | 0.023706 | 0.023706 | 0.0 | 2.87 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.08 Other | | 0.07108 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22892 ave 22892 max 22892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22892 Ave neighs/atom = 197.345 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 : 830409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830409 -410.35953 -410.35953 -65.434045 254.96222 -182.19174 -269.07261 -410.35953 0 830500 -410.36007 -410.36007 26.703402 32.576338 16.474412 31.059456 -410.36007 0 830600 -410.36007 -410.36007 -0.0079144388 0.033640277 -0.082832149 0.025448555 -410.36007 0 830700 -410.36007 -410.36007 -0.11997642 -0.0092569432 -0.045106832 -0.30556548 -410.36007 0 830800 -410.36007 -410.36007 -0.04551997 -0.058253084 -0.093018382 0.014711557 -410.36007 0 830900 -410.36007 -410.36007 -0.024692264 -0.067411943 0.02608978 -0.032754628 -410.36007 0 831000 -410.36007 -410.36007 -0.0080714091 0.0055075469 -0.016843853 -0.012877921 -410.36007 0 831075 -410.36007 -410.36007 0.0018053779 -0.00091421384 0.0035778331 0.0027525143 -410.36007 0 Loop time of 0.823376 on 1 procs for 666 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.359531857 -410.36006957 -410.36006957 Force two-norm initial, final = 0.365163 4.32096e-06 Force max component initial, final = 0.230407 3.06391e-06 Final line search alpha, max atom move = 1 3.06391e-06 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71268 | 0.71268 | 0.71268 | 0.0 | 86.56 Neigh | 0.013899 | 0.013899 | 0.013899 | 0.0 | 1.69 Comm | 0.02357 | 0.02357 | 0.02357 | 0.0 | 2.86 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.09 Other | | 0.07231 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22904 ave 22904 max 22904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22904 Ave neighs/atom = 197.448 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 : 831075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831075 -410.39356 -410.39356 -87.430473 303.92063 -225.06691 -341.14514 -410.39356 0 831100 -410.39425 -410.39425 6.0257705 -2.6671238 5.991905 14.75253 -410.39425 0 831200 -410.39432 -410.39432 4.8783545 8.6308958 -0.65930757 6.6634752 -410.39432 0 831300 -410.39432 -410.39432 1.0606483 1.9699456 -0.10926678 1.3212662 -410.39432 0 831400 -410.39432 -410.39432 -0.049883192 -0.096702562 0.088950352 -0.14189737 -410.39432 0 831416 -410.39432 -410.39432 -0.01240998 -0.016011232 -0.011347073 -0.0098716358 -410.39432 0 Loop time of 0.433931 on 1 procs for 341 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.39356152 -410.394319249 -410.394319249 Force two-norm initial, final = 0.448744 3.09434e-05 Force max component initial, final = 0.292106 1.37053e-05 Final line search alpha, max atom move = 1 1.37053e-05 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35907 | 0.35907 | 0.35907 | 0.0 | 82.75 Neigh | 0.025604 | 0.025604 | 0.025604 | 0.0 | 5.90 Comm | 0.012905 | 0.012905 | 0.012905 | 0.0 | 2.97 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.09 Other | | 0.03589 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22896 ave 22896 max 22896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22896 Ave neighs/atom = 197.379 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 : 831416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831416 -410.42758 -410.42758 -114.08213 320.24914 -287.76703 -374.72851 -410.42758 0 831500 -410.42845 -410.42845 -19.201247 -19.020394 -27.225633 -11.357715 -410.42845 0 831600 -410.42846 -410.42846 1.5034973 4.4144506 4.0142827 -3.9182415 -410.42846 0 831700 -410.42846 -410.42846 -0.65003611 -0.36518246 0.025471068 -1.6103969 -410.42846 0 831800 -410.42846 -410.42846 -0.13897587 -0.060778609 -0.1877958 -0.16835321 -410.42846 0 831900 -410.42846 -410.42846 -0.063874904 -0.055736944 -0.088309906 -0.047577864 -410.42846 0 831906 -410.42846 -410.42846 -0.053557799 -0.091417717 -0.02373682 -0.04551886 -410.42846 0 Loop time of 0.62172 on 1 procs for 490 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.427584027 -410.428460872 -410.428460872 Force two-norm initial, final = 0.501168 0.00013375 Force max component initial, final = 0.32084 7.82422e-05 Final line search alpha, max atom move = 1 7.82422e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51332 | 0.51332 | 0.51332 | 0.0 | 82.57 Neigh | 0.037783 | 0.037783 | 0.037783 | 0.0 | 6.08 Comm | 0.018594 | 0.018594 | 0.018594 | 0.0 | 2.99 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.09 Other | | 0.05136 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22896 ave 22896 max 22896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22896 Ave neighs/atom = 197.379 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 : 831906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831906 -410.45766 -410.45766 -126.36506 323.57237 -325.45544 -377.21211 -410.45766 0 832000 -410.45846 -410.45846 6.0744454 7.3369754 6.6416492 4.2447117 -410.45846 0 832100 -410.45847 -410.45847 -0.36199531 -0.62226978 -0.6214294 0.15771326 -410.45847 0 832200 -410.45847 -410.45847 -0.28368002 -0.10514829 -0.72245225 -0.023439536 -410.45847 0 832300 -410.45847 -410.45847 -0.043496623 -0.016341706 -0.079033216 -0.035114946 -410.45847 0 832400 -410.45847 -410.45847 0.0010576663 0.0013437011 0.00067021826 0.0011590795 -410.45847 0 832500 -410.45847 -410.45847 6.3235751e-05 2.1748059e-05 -0.00017849839 0.00034645758 -410.45847 0 832526 -410.45847 -410.45847 7.5328257e-06 -3.2438341e-05 5.1348773e-05 3.6880446e-06 -410.45847 0 Loop time of 0.817775 on 1 procs for 620 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.45765628 -410.458467692 -410.458467692 Force two-norm initial, final = 0.51871 6.39248e-08 Force max component initial, final = 0.322939 4.39666e-08 Final line search alpha, max atom move = 1 4.39666e-08 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68643 | 0.68643 | 0.68643 | 0.0 | 83.94 Neigh | 0.035509 | 0.035509 | 0.035509 | 0.0 | 4.34 Comm | 0.024206 | 0.024206 | 0.024206 | 0.0 | 2.96 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.09 Other | | 0.07079 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22884 ave 22884 max 22884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22884 Ave neighs/atom = 197.276 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832526 -410.47893 -410.47893 -92.935928 353.42898 -350.78795 -281.4488 -410.47893 0 832600 -410.47942 -410.47942 -22.310297 -6.6992797 -54.382464 -5.8491465 -410.47942 0 832700 -410.47942 -410.47942 0.074533916 0.23203482 -0.18307327 0.1746402 -410.47942 0 832800 -410.47942 -410.47942 -0.19046588 0.033257436 0.097752424 -0.7024075 -410.47942 0 832900 -410.47942 -410.47942 0.0065574694 0.0076901467 0.005304465 0.0066777966 -410.47942 0 833000 -410.47942 -410.47942 0.00016363784 0.00016207458 0.00027419992 5.4639006e-05 -410.47942 0 833093 -410.47942 -410.47942 -3.125295e-05 -3.351618e-05 -3.368251e-05 -2.6560162e-05 -410.47942 0 Loop time of 0.705333 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 = -410.478927505 -410.479421662 -410.479421662 Force two-norm initial, final = 0.495141 5.00181e-08 Force max component initial, final = 0.302548 2.88394e-08 Final line search alpha, max atom move = 1 2.88394e-08 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60621 | 0.60621 | 0.60621 | 0.0 | 85.95 Neigh | 0.016413 | 0.016413 | 0.016413 | 0.0 | 2.33 Comm | 0.020108 | 0.020108 | 0.020108 | 0.0 | 2.85 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.09 Other | | 0.06189 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22669 ave 22669 max 22669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22669 Ave neighs/atom = 195.422 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 : 833093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833093 -410.48563 -410.48563 -38.067676 302.95321 -336.75329 -80.402952 -410.48563 0 833100 -410.48575 -410.48575 10.327996 27.849477 16.39672 -13.26221 -410.48575 0 833200 -410.48577 -410.48577 1.1967748 -0.051363072 4.8581902 -1.2165026 -410.48577 0 833300 -410.48577 -410.48577 0.44592896 0.65830625 0.36487092 0.3146097 -410.48577 0 833400 -410.48577 -410.48577 0.01060152 -0.022298978 0.12148667 -0.067383131 -410.48577 0 833500 -410.48577 -410.48577 0.0061966133 -0.0021250416 -0.0032328159 0.023947697 -410.48577 0 833600 -410.48577 -410.48577 -3.435982e-05 -2.6985021e-05 -0.00018994821 0.00011385377 -410.48577 0 833700 -410.48577 -410.48577 -9.2316252e-05 -0.00011794159 -5.2945115e-05 -0.00010606205 -410.48577 0 833701 -410.48577 -410.48577 1.3883961e-05 -1.572669e-05 7.8690453e-05 -2.131188e-05 -410.48577 0 Loop time of 0.732364 on 1 procs for 608 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.485632776 -410.485772563 -410.485772563 Force two-norm initial, final = 0.394883 7.14286e-08 Force max component initial, final = 0.288252 6.73738e-08 Final line search alpha, max atom move = 1 6.73738e-08 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63833 | 0.63833 | 0.63833 | 0.0 | 87.16 Neigh | 0.0079384 | 0.0079384 | 0.0079384 | 0.0 | 1.08 Comm | 0.020596 | 0.020596 | 0.020596 | 0.0 | 2.81 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.09 Other | | 0.06469 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22672 ave 22672 max 22672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22672 Ave neighs/atom = 195.448 Neighbor list builds = 15 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833701 -410.47309 -410.47309 69.301076 319.09998 -303.6855 192.48875 -410.47309 0 833800 -410.47335 -410.47335 11.603971 10.428253 4.2690628 20.114598 -410.47335 0 833900 -410.47335 -410.47335 -1.0776551 0.0362698 -2.8057925 -0.46344266 -410.47335 0 834000 -410.47335 -410.47335 -0.29946239 -1.1077925 -0.051430401 0.2608357 -410.47335 0 834100 -410.47335 -410.47335 -0.26020046 0.10679484 -0.5718318 -0.3155644 -410.47335 0 834200 -410.47335 -410.47335 -0.040312248 0.013768401 -0.086218817 -0.048486329 -410.47335 0 834262 -410.47335 -410.47335 0.027760239 -0.0029131058 0.066149927 0.020043895 -410.47335 0 Loop time of 0.69375 on 1 procs for 561 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.473090076 -410.473349284 -410.473349284 Force two-norm initial, final = 0.414597 6.32183e-05 Force max component initial, final = 0.273132 5.66387e-05 Final line search alpha, max atom move = 1 5.66387e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58621 | 0.58621 | 0.58621 | 0.0 | 84.50 Neigh | 0.027225 | 0.027225 | 0.027225 | 0.0 | 3.92 Comm | 0.020268 | 0.020268 | 0.020268 | 0.0 | 2.92 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.08 Other | | 0.05938 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22680 ave 22680 max 22680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22680 Ave neighs/atom = 195.517 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 : 834262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834262 -410.43846 -410.43846 155.44668 295.31211 -276.62554 447.65347 -410.43846 0 834300 -410.43936 -410.43936 35.869555 15.242428 -36.674792 129.04103 -410.43936 0 834400 -410.43947 -410.43947 7.0838603 2.2149399 -9.2573547 28.293996 -410.43947 0 834500 -410.43949 -410.43949 3.7098336 1.4433888 -2.2571003 11.943212 -410.43949 0 834600 -410.4395 -410.4395 1.2549037 0.81748273 0.29679481 2.6504335 -410.4395 0 834700 -410.4395 -410.4395 -1.5432336 -1.0090309 -0.34791982 -3.2727501 -410.4395 0 834800 -410.4395 -410.4395 -0.33810288 -0.20600907 -0.0297759 -0.77852367 -410.4395 0 834900 -410.4395 -410.4395 -0.89043598 -0.54697811 -0.085909725 -2.0384201 -410.4395 0 835000 -410.4395 -410.4395 -0.080982311 -0.034113059 0.03925967 -0.24809354 -410.4395 0 835100 -410.4395 -410.4395 0.051803318 0.10111701 0.21123308 -0.15694013 -410.4395 0 835200 -410.4395 -410.4395 -0.033267851 -0.031866791 -0.038767236 -0.029169526 -410.4395 0 835227 -410.4395 -410.4395 -0.0052652107 -0.0066254905 -0.01050317 0.0013330284 -410.4395 0 Loop time of 1.45053 on 1 procs for 965 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.438456072 -410.4394979 -410.4394979 Force two-norm initial, final = 0.531028 1.5008e-05 Force max component initial, final = 0.383182 8.9936e-06 Final line search alpha, max atom move = 1 8.9936e-06 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0307 | 1.0307 | 1.0307 | 0.0 | 71.06 Neigh | 0.26042 | 0.26042 | 0.26042 | 0.0 | 17.95 Comm | 0.050918 | 0.050918 | 0.050918 | 0.0 | 3.51 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.01 Modify | 0.0011935 | 0.0011935 | 0.0011935 | 0.0 | 0.08 Other | | 0.1071 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22676 ave 22676 max 22676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22676 Ave neighs/atom = 195.483 Neighbor list builds = 442 Dangerous builds = 410 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835227 -410.38149 -410.38149 208.09787 206.60555 -250.53887 668.22693 -410.38149 0 835300 -410.38385 -410.38385 -8.0966855 -14.49396 -9.6065078 -0.18958842 -410.38385 0 835400 -410.38387 -410.38387 -1.4586904 -3.8065673 -0.067902037 -0.50160185 -410.38387 0 835500 -410.38387 -410.38387 0.021304597 0.55226691 0.87671577 -1.3650689 -410.38387 0 835600 -410.38387 -410.38387 -0.044138961 0.027967362 -0.049295665 -0.11108858 -410.38387 0 835641 -410.38387 -410.38387 -0.053084923 -0.066023929 -0.074293092 -0.01893775 -410.38387 0 Loop time of 0.495523 on 1 procs for 414 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.381490307 -410.383874523 -410.383874523 Force two-norm initial, final = 0.665536 8.95794e-05 Force max component initial, final = 0.572065 6.36238e-05 Final line search alpha, max atom move = 1 6.36238e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41643 | 0.41643 | 0.41643 | 0.0 | 84.04 Neigh | 0.022314 | 0.022314 | 0.022314 | 0.0 | 4.50 Comm | 0.01465 | 0.01465 | 0.01465 | 0.0 | 2.96 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.10 Other | | 0.04153 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 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 : 835641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835641 -410.30515 -410.30515 250.4894 106.86817 -234.13941 878.73944 -410.30515 0 835700 -410.3092 -410.3092 7.2992768 19.812442 -27.994949 30.080338 -410.3092 0 835800 -410.30923 -410.30923 -0.20597875 -1.5221654 1.2558648 -0.35163566 -410.30923 0 835900 -410.30923 -410.30923 2.2510745 1.4850484 3.8278209 1.4403543 -410.30923 0 836000 -410.30923 -410.30923 -0.20983669 -0.28311361 0.075886958 -0.42228342 -410.30923 0 836100 -410.30923 -410.30923 0.0793528 0.12419757 -0.038263799 0.15212463 -410.30923 0 836200 -410.30923 -410.30923 0.0049127354 0.0053290643 0.0042914373 0.0051177047 -410.30923 0 836300 -410.30923 -410.30923 6.485442e-05 -1.1489363e-05 6.5066767e-05 0.00014098586 -410.30923 0 836400 -410.30923 -410.30923 1.6729612e-07 -7.674768e-06 -9.5122049e-06 1.7688861e-05 -410.30923 0 836487 -410.30923 -410.30923 -1.3375059e-08 -1.0974695e-08 -4.4849031e-08 1.5698549e-08 -410.30923 0 Loop time of 1.04283 on 1 procs for 846 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.305154644 -410.309232189 -410.309232189 Force two-norm initial, final = 0.825585 4.61285e-11 Force max component initial, final = 0.752402 3.84149e-11 Final line search alpha, max atom move = 1 3.84149e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88935 | 0.88935 | 0.88935 | 0.0 | 85.28 Neigh | 0.031118 | 0.031118 | 0.031118 | 0.0 | 2.98 Comm | 0.030217 | 0.030217 | 0.030217 | 0.0 | 2.90 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.09 Other | | 0.09106 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22800 ave 22800 max 22800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22800 Ave neighs/atom = 196.552 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 : 836487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836487 -410.21647 -410.21647 295.02235 35.213598 -195.84461 1045.6981 -410.21647 0 836500 -410.22133 -410.22133 34.623774 9.2395142 40.110682 54.521126 -410.22133 0 836600 -410.22205 -410.22205 -26.852972 -17.985719 -35.117041 -27.456158 -410.22205 0 836700 -410.22207 -410.22207 1.8100495 2.282301 0.2517375 2.8961101 -410.22207 0 836800 -410.22208 -410.22208 4.6506795 8.2548243 4.9632813 0.73393286 -410.22208 0 836900 -410.22208 -410.22208 -0.0011787829 0.082123344 -0.18965065 0.10399096 -410.22208 0 837000 -410.22208 -410.22208 -0.039189574 -0.095557529 -0.10492084 0.082909651 -410.22208 0 837085 -410.22208 -410.22208 0.073347171 0.052887541 0.06369709 0.10345688 -410.22208 0 Loop time of 0.766947 on 1 procs for 598 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.21647422 -410.222076871 -410.222076871 Force two-norm initial, final = 0.961277 0.000115192 Force max component initial, final = 0.895536 8.85846e-05 Final line search alpha, max atom move = 1 8.85846e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61962 | 0.61962 | 0.61962 | 0.0 | 80.79 Neigh | 0.06014 | 0.06014 | 0.06014 | 0.0 | 7.84 Comm | 0.023739 | 0.023739 | 0.023739 | 0.0 | 3.10 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.08 Other | | 0.06271 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22800 ave 22800 max 22800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22800 Ave neighs/atom = 196.552 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 : 837085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837085 -410.12377 -410.12377 254.9693 -147.02302 -187.16707 1099.098 -410.12377 0 837100 -410.12909 -410.12909 45.553666 51.222481 117.70207 -32.263556 -410.12909 0 837200 -410.1299 -410.1299 -0.31076271 -0.17076753 1.3001559 -2.0616765 -410.1299 0 837300 -410.12993 -410.12993 2.8122785 8.0942547 -3.7152958 4.0578767 -410.12993 0 837400 -410.12993 -410.12993 -0.57518574 -1.9300158 0.51887273 -0.31441416 -410.12993 0 837500 -410.12993 -410.12993 0.078582023 0.12090401 0.12448673 -0.0096446712 -410.12993 0 837600 -410.12993 -410.12993 0.13400976 0.11381554 0.057267281 0.23094647 -410.12993 0 837700 -410.12993 -410.12993 0.016886145 -0.0057499938 0.042840169 0.013568261 -410.12993 0 837800 -410.12993 -410.12993 -0.0023951954 0.003939214 0.0027182029 -0.013843003 -410.12993 0 837900 -410.12993 -410.12993 -0.010770402 -0.0073369066 -0.01533425 -0.0096400495 -410.12993 0 837969 -410.12993 -410.12993 6.9783686e-05 0.00019130684 -0.00018115637 0.00019920059 -410.12993 0 Loop time of 1.11799 on 1 procs for 884 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.123772166 -410.12992752 -410.12992752 Force two-norm initial, final = 1.01613 4.29829e-07 Force max component initial, final = 0.941521 1.70603e-07 Final line search alpha, max atom move = 1 1.70603e-07 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9277 | 0.9277 | 0.9277 | 0.0 | 82.98 Neigh | 0.060514 | 0.060514 | 0.060514 | 0.0 | 5.41 Comm | 0.033603 | 0.033603 | 0.033603 | 0.0 | 3.01 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.08 Other | | 0.09506 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22772 ave 22772 max 22772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22772 Ave neighs/atom = 196.31 Neighbor list builds = 105 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 : 837969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837969 -410.03088 -410.03088 187.51979 -339.63139 -183.71722 1085.908 -410.03088 0 838000 -410.03658 -410.03658 24.46624 37.806063 8.9027844 26.689873 -410.03658 0 838100 -410.03679 -410.03679 3.4738797 14.617547 2.1026329 -6.2985412 -410.03679 0 838200 -410.03679 -410.03679 0.74888032 0.73963687 0.13644303 1.370561 -410.03679 0 838300 -410.03679 -410.03679 1.022162 1.0763774 1.1041769 0.88593166 -410.03679 0 838400 -410.03679 -410.03679 0.057568989 -0.0039887633 0.06216581 0.11452992 -410.03679 0 838500 -410.03679 -410.03679 0.0025743992 0.0015591448 0.010846292 -0.0046822393 -410.03679 0 838600 -410.03679 -410.03679 0.0025313807 0.00081576692 0.0030721145 0.0037062606 -410.03679 0 838700 -410.03679 -410.03679 6.7506812e-05 0.00011076048 0.00018423542 -9.2475464e-05 -410.03679 0 838800 -410.03679 -410.03679 -7.7813461e-09 9.9677425e-09 2.6982452e-08 -6.0294233e-08 -410.03679 0 838900 -410.03679 -410.03679 -2.3413406e-10 4.1705203e-09 -1.4728129e-09 -3.4001096e-09 -410.03679 0 838986 -410.03679 -410.03679 -3.5162379e-10 2.3297194e-09 1.2435507e-09 -4.6281415e-09 -410.03679 0 Loop time of 1.25643 on 1 procs for 1017 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.03087567 -410.03679304 -410.03679304 Force two-norm initial, final = 1.0385 4.76416e-12 Force max component initial, final = 0.930459 3.96453e-12 Final line search alpha, max atom move = 1 3.96453e-12 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0683 | 1.0683 | 1.0683 | 0.0 | 85.03 Neigh | 0.041965 | 0.041965 | 0.041965 | 0.0 | 3.34 Comm | 0.036447 | 0.036447 | 0.036447 | 0.0 | 2.90 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.02 Modify | 0.0011389 | 0.0011389 | 0.0011389 | 0.0 | 0.09 Other | | 0.1083 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22772 ave 22772 max 22772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22772 Ave neighs/atom = 196.31 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 : 838986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838986 -409.94025 -409.94025 138.46382 -449.50377 -178.96172 1043.8569 -409.94025 0 839000 -409.94495 -409.94495 247.54723 178.92613 305.29444 258.42111 -409.94495 0 839100 -409.94563 -409.94563 -11.958758 -23.626266 -18.61317 6.3631611 -409.94563 0 839200 -409.94564 -409.94564 0.64043933 0.34866362 1.1648067 0.4078477 -409.94564 0 839300 -409.94564 -409.94564 0.083542258 0.063714011 0.067721021 0.11919174 -409.94564 0 839400 -409.94564 -409.94564 -0.020702518 -0.020036712 -0.0060106005 -0.03606024 -409.94564 0 839500 -409.94564 -409.94564 4.2745975e-05 9.7409657e-05 4.8660821e-05 -1.7832555e-05 -409.94564 0 839600 -409.94564 -409.94564 9.7906966e-06 8.666084e-06 1.1412328e-05 9.2936782e-06 -409.94564 0 839700 -409.94564 -409.94564 -5.3346147e-09 -1.0036558e-08 3.0548338e-09 -9.0221205e-09 -409.94564 0 839763 -409.94564 -409.94564 1.6143319e-09 1.1848642e-09 -1.0732176e-09 4.7313493e-09 -409.94564 0 Loop time of 0.980153 on 1 procs for 777 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.940249067 -409.945641423 -409.945641423 Force two-norm initial, final = 1.0329 4.45055e-12 Force max component initial, final = 0.894604 4.05365e-12 Final line search alpha, max atom move = 1 4.05365e-12 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81224 | 0.81224 | 0.81224 | 0.0 | 82.87 Neigh | 0.055227 | 0.055227 | 0.055227 | 0.0 | 5.63 Comm | 0.029313 | 0.029313 | 0.029313 | 0.0 | 2.99 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.09 Other | | 0.08236 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22784 ave 22784 max 22784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22784 Ave neighs/atom = 196.414 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 : 839763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839763 -409.93445 -409.93445 16.336979 -2.7569188 -71.261035 123.02889 -409.93445 0 839800 -409.93452 -409.93452 0.16194755 1.8583421 0.40794516 -1.7804446 -409.93452 0 839900 -409.93453 -409.93453 -0.11362341 -0.36434527 -1.4929438 1.5164188 -409.93453 0 840000 -409.93453 -409.93453 -0.14355369 -0.66135142 -0.43882613 0.66951648 -409.93453 0 840100 -409.93453 -409.93453 0.032103437 0.14124409 0.16726696 -0.21220074 -409.93453 0 840200 -409.93453 -409.93453 -0.00072776973 -0.0012873509 -0.0031291657 0.0022332075 -409.93453 0 840300 -409.93453 -409.93453 -0.00069037371 -0.0022664805 0.00044128132 -0.00024592196 -409.93453 0 840400 -409.93453 -409.93453 -1.0142043e-05 -2.5446295e-06 -1.9718313e-05 -8.1631874e-06 -409.93453 0 840500 -409.93453 -409.93453 -1.6518631e-08 4.7759306e-08 1.2544702e-08 -1.098599e-07 -409.93453 0 840600 -409.93453 -409.93453 -2.2484832e-08 -2.0398102e-08 -1.4085856e-08 -3.2970539e-08 -409.93453 0 840700 -409.93453 -409.93453 1.8317139e-09 1.5975843e-09 2.9802607e-09 9.1729665e-10 -409.93453 0 840720 -409.93453 -409.93453 2.6063315e-09 2.8266618e-09 3.3389365e-09 1.653396e-09 -409.93453 0 Loop time of 1.147 on 1 procs for 957 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.934448549 -409.934525557 -409.934525557 Force two-norm initial, final = 0.126896 4.30502e-12 Force max component initial, final = 0.105455 2.86217e-12 Final line search alpha, max atom move = 1 2.86217e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9954 | 0.9954 | 0.9954 | 0.0 | 86.78 Neigh | 0.016304 | 0.016304 | 0.016304 | 0.0 | 1.42 Comm | 0.032328 | 0.032328 | 0.032328 | 0.0 | 2.82 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.02 Modify | 0.001045 | 0.001045 | 0.001045 | 0.0 | 0.09 Other | | 0.1017 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22764 ave 22764 max 22764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22764 Ave neighs/atom = 196.241 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 : 840720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840720 -409.84402 -409.84402 104.36504 -465.42846 -176.21872 954.7423 -409.84402 0 840800 -409.84857 -409.84857 -30.878822 -49.662563 -39.674077 -3.2998276 -409.84857 0 840900 -409.84861 -409.84861 -0.29490889 -1.2572121 -0.28394552 0.65643095 -409.84861 0 841000 -409.84861 -409.84861 0.60885766 0.81668306 0.37178658 0.63810334 -409.84861 0 841100 -409.84861 -409.84861 -0.37308338 -0.18138319 -0.59757535 -0.34029161 -409.84861 0 841200 -409.84861 -409.84861 -0.0028658307 -0.0080438455 -0.007971977 0.0074183305 -409.84861 0 841286 -409.84861 -409.84861 -0.0014586396 -0.00084885518 -0.0024681953 -0.0010588683 -409.84861 0 Loop time of 0.730412 on 1 procs for 566 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 = -409.844022222 -409.848612665 -409.848612665 Force two-norm initial, final = 0.966478 2.55926e-06 Force max component initial, final = 0.818383 2.11593e-06 Final line search alpha, max atom move = 1 2.11593e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6127 | 0.6127 | 0.6127 | 0.0 | 83.88 Neigh | 0.032884 | 0.032884 | 0.032884 | 0.0 | 4.50 Comm | 0.021246 | 0.021246 | 0.021246 | 0.0 | 2.91 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.02 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.09 Other | | 0.06284 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22968 ave 22968 max 22968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22968 Ave neighs/atom = 198 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841286 -409.76832 -409.76832 91.681373 -423.98971 -153.73968 852.77351 -409.76832 0 841300 -409.77149 -409.77149 -29.703575 -59.499479 50.625062 -80.236308 -409.77149 0 841400 -409.77194 -409.77194 -10.275071 21.129255 -5.1807485 -46.773721 -409.77194 0 841500 -409.77194 -409.77194 0.80211241 0.91814427 1.1518484 0.33634456 -409.77194 0 841600 -409.77194 -409.77194 -0.46533913 -0.31044535 -0.2832463 -0.80232574 -409.77194 0 841700 -409.77194 -409.77194 0.10882697 0.042814595 0.069420212 0.2142461 -409.77194 0 841800 -409.77194 -409.77194 0.0061541651 -6.8077805e-05 0.0062724965 0.012258077 -409.77194 0 841900 -409.77194 -409.77194 0.0073747949 -0.012571115 0.030517017 0.0041784825 -409.77194 0 842000 -409.77194 -409.77194 -0.00036017908 -0.030038483 0.016020648 0.012937297 -409.77194 0 842001 -409.77194 -409.77194 0.00069860759 0.0010364254 0.00047350785 0.00058588949 -409.77194 0 Loop time of 0.878342 on 1 procs for 715 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.768317425 -409.77194237 -409.77194237 Force two-norm initial, final = 0.865933 4.06126e-06 Force max component initial, final = 0.731083 1.08394e-06 Final line search alpha, max atom move = 1 1.08394e-06 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74064 | 0.74064 | 0.74064 | 0.0 | 84.32 Neigh | 0.03738 | 0.03738 | 0.03738 | 0.0 | 4.26 Comm | 0.025491 | 0.025491 | 0.025491 | 0.0 | 2.90 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.09 Other | | 0.07385 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22972 ave 22972 max 22972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22972 Ave neighs/atom = 198.034 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 : 842001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842001 -409.70335 -409.70335 86.494813 -359.41036 -127.64968 746.54448 -409.70335 0 842100 -409.70604 -409.70604 -3.6593594 -6.5569143 -3.9234347 -0.49772903 -409.70604 0 842200 -409.70605 -409.70605 -2.9226489 -6.6901348 -6.6058521 4.5280403 -409.70605 0 842300 -409.70605 -409.70605 0.072502461 0.057664795 0.065360637 0.094481952 -409.70605 0 842400 -409.70605 -409.70605 0.10893584 0.29407735 0.12796379 -0.095233629 -409.70605 0 842500 -409.70605 -409.70605 0.015577302 0.018928182 0.0051098242 0.022693899 -409.70605 0 842513 -409.70605 -409.70605 -0.039320505 -0.036526127 -0.015113051 -0.066322337 -409.70605 0 Loop time of 0.655894 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 = -409.703345517 -409.706046056 -409.706046056 Force two-norm initial, final = 0.752208 6.65087e-05 Force max component initial, final = 0.640097 5.68549e-05 Final line search alpha, max atom move = 1 5.68549e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54262 | 0.54262 | 0.54262 | 0.0 | 82.73 Neigh | 0.038242 | 0.038242 | 0.038242 | 0.0 | 5.83 Comm | 0.019542 | 0.019542 | 0.019542 | 0.0 | 2.98 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.08 Other | | 0.05484 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22996 ave 22996 max 22996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22996 Ave neighs/atom = 198.241 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 : 842513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842513 -409.65005 -409.65005 75.178035 -289.6008 -105.45688 620.59179 -409.65005 0 842600 -409.65188 -409.65188 -0.69994437 -9.6816451 3.1031293 4.4786827 -409.65188 0 842700 -409.65189 -409.65189 2.7573189 4.496457 0.76735714 3.0081427 -409.65189 0 842800 -409.65189 -409.65189 0.095308638 0.48757457 0.21181222 -0.41346088 -409.65189 0 842900 -409.65189 -409.65189 -0.0015054111 0.0004818647 0.044872673 -0.049870771 -409.65189 0 843000 -409.65189 -409.65189 0.00019106993 0.0022869921 0.0030415783 -0.0047553606 -409.65189 0 843100 -409.65189 -409.65189 0.00012645194 1.3399155e-05 2.6500746e-05 0.00033945591 -409.65189 0 843200 -409.65189 -409.65189 1.1514414e-07 3.2559947e-07 -7.4718778e-08 9.455173e-08 -409.65189 0 843300 -409.65189 -409.65189 -6.2601171e-09 -3.085564e-08 2.0954449e-08 -8.8791604e-09 -409.65189 0 843400 -409.65189 -409.65189 1.4136579e-09 -1.2035906e-08 7.6696447e-09 8.6072348e-09 -409.65189 0 843500 -409.65189 -409.65189 3.7941558e-09 1.1346686e-09 9.8461906e-09 4.0160832e-10 -409.65189 0 843600 -409.65189 -409.65189 2.0006632e-09 -4.1322069e-10 -1.1113971e-09 7.5266073e-09 -409.65189 0 843700 -409.65189 -409.65189 -4.6500019e-10 -4.6373679e-09 4.4932605e-10 2.7930413e-09 -409.65189 0 843788 -409.65189 -409.65189 -2.8780391e-12 6.9063481e-10 3.0279789e-10 -1.0020668e-09 -409.65189 0 Loop time of 1.59142 on 1 procs for 1275 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.650052883 -409.651885378 -409.651885378 Force two-norm initial, final = 0.621588 1.70971e-12 Force max component initial, final = 0.532168 8.59161e-13 Final line search alpha, max atom move = 1 8.59161e-13 Iterations, force evaluations = 1275 2550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3779 | 1.3779 | 1.3779 | 0.0 | 86.58 Neigh | 0.027944 | 0.027944 | 0.027944 | 0.0 | 1.76 Comm | 0.044586 | 0.044586 | 0.044586 | 0.0 | 2.80 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.02 Modify | 0.0014534 | 0.0014534 | 0.0014534 | 0.0 | 0.09 Other | | 0.1393 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22996 ave 22996 max 22996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22996 Ave neighs/atom = 198.241 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 : 843788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843788 -409.60897 -409.60897 59.815922 -216.03512 -86.215823 481.6987 -409.60897 0 843800 -409.60993 -409.60993 13.613663 -8.7271764 -4.7085195 54.276685 -409.60993 0 843900 -409.61007 -409.61007 -0.77128948 -2.1176303 -1.9273347 1.7310965 -409.61007 0 844000 -409.61007 -409.61007 -0.48816079 -0.65951984 -0.62356993 -0.1813926 -409.61007 0 844100 -409.61007 -409.61007 -0.091923387 -0.2153821 0.041114986 -0.10150305 -409.61007 0 844200 -409.61007 -409.61007 0.25025106 0.30157137 0.14313057 0.30605123 -409.61007 0 844300 -409.61007 -409.61007 0.0010182994 -0.0030067318 0.001932917 0.0041287129 -409.61007 0 844400 -409.61007 -409.61007 2.7772929e-05 5.6949346e-05 4.1635202e-05 -1.526576e-05 -409.61007 0 844456 -409.61007 -409.61007 3.9129598e-06 -1.5817741e-06 6.3727319e-05 -5.0406665e-05 -409.61007 0 Loop time of 0.843759 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 = -409.608974543 -409.610068724 -409.610068724 Force two-norm initial, final = 0.479886 7.23055e-08 Force max component initial, final = 0.413108 5.46572e-08 Final line search alpha, max atom move = 1 5.46572e-08 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7185 | 0.7185 | 0.7185 | 0.0 | 85.15 Neigh | 0.027987 | 0.027987 | 0.027987 | 0.0 | 3.32 Comm | 0.024122 | 0.024122 | 0.024122 | 0.0 | 2.86 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.09 Other | | 0.07217 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23024 ave 23024 max 23024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23024 Ave neighs/atom = 198.483 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 : 844456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844456 -409.58044 -409.58044 41.998833 -139.95266 -69.101136 335.05029 -409.58044 0 844500 -409.58096 -409.58096 -0.45962852 -6.4669709 1.6253279 3.4627574 -409.58096 0 844600 -409.58097 -409.58097 -0.66016343 -0.32676494 -0.1293423 -1.5243831 -409.58097 0 844700 -409.58097 -409.58097 0.030625141 -0.042108335 -0.023568154 0.15755191 -409.58097 0 844800 -409.58097 -409.58097 -0.064111409 -0.027686082 -0.03996468 -0.12468346 -409.58097 0 844900 -409.58097 -409.58097 -0.0075563596 -0.0083142995 -0.0086104378 -0.0057443414 -409.58097 0 845000 -409.58097 -409.58097 0.00084560897 0.00089105216 0.00061858253 0.0010271922 -409.58097 0 845100 -409.58097 -409.58097 -3.3424539e-06 -3.5369972e-06 -3.892696e-06 -2.5976685e-06 -409.58097 0 845112 -409.58097 -409.58097 -8.4167209e-07 2.0282527e-06 -3.3633964e-06 -1.1898726e-06 -409.58097 0 Loop time of 0.817312 on 1 procs for 656 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.580441093 -409.580971796 -409.580971796 Force two-norm initial, final = 0.331793 3.93527e-09 Force max component initial, final = 0.287365 2.88489e-09 Final line search alpha, max atom move = 1 2.88489e-09 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7061 | 0.7061 | 0.7061 | 0.0 | 86.39 Neigh | 0.016578 | 0.016578 | 0.016578 | 0.0 | 2.03 Comm | 0.023045 | 0.023045 | 0.023045 | 0.0 | 2.82 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.08 Other | | 0.07076 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 31 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845112 -409.56465 -409.56465 23.089241 -62.241425 -53.390892 184.90004 -409.56465 0 845200 -409.56482 -409.56482 -0.80355611 -4.7116559 1.2068252 1.0941624 -409.56482 0 845300 -409.56482 -409.56482 1.0211928 1.0563198 4.3792064 -2.3719477 -409.56482 0 845400 -409.56482 -409.56482 -0.82296144 -0.40056286 -0.17947886 -1.8888426 -409.56482 0 845500 -409.56482 -409.56482 0.030203068 0.057324986 0.15994123 -0.12665701 -409.56482 0 845600 -409.56482 -409.56482 0.0045357066 0.0056460044 0.0028078957 0.0051532196 -409.56482 0 845700 -409.56482 -409.56482 -3.4143965e-05 0.0008845128 0.00037815704 -0.0013651017 -409.56482 0 845800 -409.56482 -409.56482 -3.6688452e-05 -5.9605056e-05 -6.1184585e-05 1.0724284e-05 -409.56482 0 845821 -409.56482 -409.56482 -9.7278416e-08 -2.9350414e-06 -8.2594476e-06 1.0902654e-05 -409.56482 0 Loop time of 0.887315 on 1 procs for 709 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.564652379 -409.564819158 -409.564819158 Force two-norm initial, final = 0.181949 3.26362e-08 Force max component initial, final = 0.158594 9.35112e-09 Final line search alpha, max atom move = 1 9.35112e-09 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77249 | 0.77249 | 0.77249 | 0.0 | 87.06 Neigh | 0.01106 | 0.01106 | 0.01106 | 0.0 | 1.25 Comm | 0.02458 | 0.02458 | 0.02458 | 0.0 | 2.77 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.09 Other | | 0.07827 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23172 ave 23172 max 23172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23172 Ave neighs/atom = 199.759 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845821 -409.56172 -409.56172 4.1797743 16.376507 -38.476957 34.639773 -409.56172 0 845900 -409.56174 -409.56174 -0.35551143 -0.76814221 -1.1248341 0.82644198 -409.56174 0 846000 -409.56174 -409.56174 0.38139151 -0.0065643536 -0.058427934 1.2091668 -409.56174 0 846100 -409.56174 -409.56174 0.15062217 0.24245232 0.27153972 -0.062125522 -409.56174 0 846200 -409.56174 -409.56174 -0.0011603922 0.086625113 -0.03396092 -0.05614537 -409.56174 0 846300 -409.56174 -409.56174 -0.015043881 -0.025246046 0.022848747 -0.042734343 -409.56174 0 846400 -409.56174 -409.56174 -0.0076172177 0.020306344 -0.011433809 -0.031724189 -409.56174 0 846500 -409.56174 -409.56174 0.017950205 -0.003330855 0.02040978 0.03677169 -409.56174 0 846600 -409.56174 -409.56174 -5.3793862e-05 0.00075270124 -0.00041669103 -0.0004973918 -409.56174 0 846642 -409.56174 -409.56174 4.8181533e-05 0.00027376394 0.00083589207 -0.00096511141 -409.56174 0 Loop time of 1.00576 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 = -409.561722687 -409.561735724 -409.561735724 Force two-norm initial, final = 0.0490334 2.029e-06 Force max component initial, final = 0.0330038 8.27824e-07 Final line search alpha, max atom move = 1 8.27824e-07 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88413 | 0.88413 | 0.88413 | 0.0 | 87.91 Neigh | 0.0042148 | 0.0042148 | 0.0042148 | 0.0 | 0.42 Comm | 0.02732 | 0.02732 | 0.02732 | 0.0 | 2.72 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.09 Other | | 0.08903 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23168 ave 23168 max 23168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23168 Ave neighs/atom = 199.724 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846642 -409.5717 -409.5717 -13.760408 95.335732 -23.809706 -112.80725 -409.5717 0 846700 -409.57177 -409.57177 -3.3746432 -1.8843236 -4.9844711 -3.255135 -409.57177 0 846800 -409.57177 -409.57177 -0.38623407 -0.4313594 -0.42276582 -0.30457697 -409.57177 0 846900 -409.57177 -409.57177 -0.33338941 -0.53563867 -0.56534499 0.10081544 -409.57177 0 847000 -409.57177 -409.57177 0.51314989 0.85696382 1.0942369 -0.41175103 -409.57177 0 847100 -409.57177 -409.57177 -0.0050328967 -0.0065743194 -0.00055111722 -0.0079732536 -409.57177 0 847200 -409.57177 -409.57177 0.00070555837 0.00070110591 0.00079304156 0.00062252765 -409.57177 0 847300 -409.57177 -409.57177 1.0555044e-06 2.3779101e-06 5.4381736e-07 2.4478574e-07 -409.57177 0 847400 -409.57177 -409.57177 -2.9788331e-08 -1.1412748e-07 -2.5186316e-07 2.7662565e-07 -409.57177 0 847500 -409.57177 -409.57177 -1.3744905e-09 -2.7584868e-09 -2.142135e-09 7.7715016e-10 -409.57177 0 847533 -409.57177 -409.57177 -3.5475599e-10 -1.8608476e-09 -2.1953813e-09 2.9919609e-09 -409.57177 0 Loop time of 1.10002 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 = -409.57170324 -409.571773534 -409.571773534 Force two-norm initial, final = 0.132908 4.05805e-12 Force max component initial, final = 0.0967617 2.56646e-12 Final line search alpha, max atom move = 1 2.56646e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9601 | 0.9601 | 0.9601 | 0.0 | 87.28 Neigh | 0.013396 | 0.013396 | 0.013396 | 0.0 | 1.22 Comm | 0.030102 | 0.030102 | 0.030102 | 0.0 | 2.74 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.02 Modify | 0.00094461 | 0.00094461 | 0.00094461 | 0.0 | 0.09 Other | | 0.09528 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23156 ave 23156 max 23156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23156 Ave neighs/atom = 199.621 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 : 847533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847533 -409.59459 -409.59459 -29.793326 174.17973 -8.8616514 -254.69805 -409.59459 0 847600 -409.59492 -409.59492 3.8710907 5.6893358 4.024899 1.8990374 -409.59492 0 847700 -409.59492 -409.59492 1.3530167 1.0600252 1.3727792 1.6262455 -409.59492 0 847800 -409.59492 -409.59492 0.67287223 0.94136822 1.039369 0.037879501 -409.59492 0 847900 -409.59492 -409.59492 -0.94017909 -2.1998122 1.176051 -1.7967761 -409.59492 0 848000 -409.59492 -409.59492 0.046633746 -0.022863618 0.23144635 -0.068681494 -409.59492 0 848100 -409.59492 -409.59492 0.0045867335 0.0057513821 0.0062708312 0.0017379871 -409.59492 0 848200 -409.59492 -409.59492 -0.0012507614 -0.0015144714 -0.001521377 -0.00071643581 -409.59492 0 848296 -409.59492 -409.59492 1.1361323e-08 -1.5890368e-07 -6.5309551e-08 2.5829719e-07 -409.59492 0 Loop time of 0.95907 on 1 procs for 763 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.594585649 -409.594917047 -409.594917047 Force two-norm initial, final = 0.275235 7.26627e-10 Force max component initial, final = 0.218466 2.21567e-10 Final line search alpha, max atom move = 1 2.21567e-10 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83653 | 0.83653 | 0.83653 | 0.0 | 87.22 Neigh | 0.011051 | 0.011051 | 0.011051 | 0.0 | 1.15 Comm | 0.026544 | 0.026544 | 0.026544 | 0.0 | 2.77 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.09 Other | | 0.08393 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23168 ave 23168 max 23168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23168 Ave neighs/atom = 199.724 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 : 848296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848296 -409.63029 -409.63029 -42.929005 252.51952 6.9181912 -388.22472 -409.63029 0 848300 -409.63073 -409.63073 444.34521 540.62626 449.30793 343.10143 -409.63073 0 848400 -409.63106 -409.63106 -16.518629 -19.688856 -24.158945 -5.7080873 -409.63106 0 848500 -409.63107 -409.63107 -3.588494 -6.727379 -6.7177721 2.6796692 -409.63107 0 848600 -409.63107 -409.63107 1.4433232 0.20300248 -0.011149559 4.1381168 -409.63107 0 848700 -409.63107 -409.63107 0.37907855 0.42797682 -0.16579838 0.87505722 -409.63107 0 848775 -409.63107 -409.63107 0.017807452 -0.021388269 -0.028885567 0.10369619 -409.63107 0 Loop time of 0.703628 on 1 procs for 479 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.630286669 -409.631067682 -409.631067682 Force two-norm initial, final = 0.413529 0.000108311 Force max component initial, final = 0.332983 8.89496e-05 Final line search alpha, max atom move = 1 8.89496e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51907 | 0.51907 | 0.51907 | 0.0 | 73.77 Neigh | 0.10772 | 0.10772 | 0.10772 | 0.0 | 15.31 Comm | 0.023688 | 0.023688 | 0.023688 | 0.0 | 3.37 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.08 Other | | 0.05247 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23024 ave 23024 max 23024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23024 Ave neighs/atom = 198.483 Neighbor list builds = 204 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848775 -409.67861 -409.67861 -52.02355 329.97624 24.103641 -510.15053 -409.67861 0 848800 -409.67993 -409.67993 6.4864667 4.2128274 10.78336 4.4632128 -409.67993 0 848900 -409.68001 -409.68001 -6.7537531 -4.6217281 -6.6831703 -8.9563608 -409.68001 0 849000 -409.68001 -409.68001 0.17814172 0.063782671 -0.084883136 0.55552563 -409.68001 0 849100 -409.68001 -409.68001 0.52981542 0.87894889 0.98770099 -0.27720362 -409.68001 0 849200 -409.68001 -409.68001 0.017614868 0.016147826 0.017732541 0.018964238 -409.68001 0 849300 -409.68001 -409.68001 -0.0066988812 -0.0050683826 -0.017651349 0.0026230881 -409.68001 0 849400 -409.68001 -409.68001 -9.9047153e-05 -8.4881008e-05 -0.00010437793 -0.00010788252 -409.68001 0 849500 -409.68001 -409.68001 -1.9505373e-07 -4.3824051e-06 -3.4415374e-06 7.2387814e-06 -409.68001 0 849600 -409.68001 -409.68001 1.4078649e-07 1.333902e-07 1.4248309e-07 1.4648619e-07 -409.68001 0 849631 -409.68001 -409.68001 1.6225204e-08 9.9558618e-09 1.4181043e-08 2.4538708e-08 -409.68001 0 Loop time of 1.0777 on 1 procs for 856 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.678612529 -409.680005857 -409.680005857 Force two-norm initial, final = 0.543287 2.59755e-11 Force max component initial, final = 0.43753 2.10484e-11 Final line search alpha, max atom move = 1 2.10484e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92679 | 0.92679 | 0.92679 | 0.0 | 86.00 Neigh | 0.027289 | 0.027289 | 0.027289 | 0.0 | 2.53 Comm | 0.030272 | 0.030272 | 0.030272 | 0.0 | 2.81 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.02 Modify | 0.0010314 | 0.0010314 | 0.0010314 | 0.0 | 0.10 Other | | 0.09211 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23036 ave 23036 max 23036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23036 Ave neighs/atom = 198.586 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 : 849631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849631 -409.7392 -409.7392 -58.035657 403.20727 43.136769 -620.45102 -409.7392 0 849700 -409.74131 -409.74131 55.144833 41.871086 48.077664 75.485748 -409.74131 0 849800 -409.74132 -409.74132 -13.030432 -10.492882 -9.6317853 -18.966628 -409.74132 0 849900 -409.74133 -409.74133 -0.07357938 0.33997486 0.45705043 -1.0177634 -409.74133 0 850000 -409.74133 -409.74133 1.9461392 2.0170231 5.5131182 -1.6917238 -409.74133 0 850100 -409.74133 -409.74133 0.0031827135 -0.0049429202 -0.0026826299 0.017173691 -409.74133 0 850200 -409.74133 -409.74133 -0.00026440555 0.0017057166 0.00010857367 -0.002607507 -409.74133 0 850300 -409.74133 -409.74133 -7.1456769e-05 -5.939319e-05 -0.00010290991 -5.2067205e-05 -409.74133 0 850400 -409.74133 -409.74133 1.9054417e-07 -9.8666734e-07 2.4380722e-07 1.3144926e-06 -409.74133 0 850500 -409.74133 -409.74133 3.6273692e-09 3.9475489e-09 3.0999523e-09 3.8346064e-09 -409.74133 0 850561 -409.74133 -409.74133 -2.0357249e-09 -1.0548631e-09 -9.8621015e-10 -4.0661014e-09 -409.74133 0 Loop time of 1.23075 on 1 procs for 930 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.739198008 -409.741327207 -409.741327207 Force two-norm initial, final = 0.662622 4.12829e-12 Force max component initial, final = 0.532081 3.48758e-12 Final line search alpha, max atom move = 1 3.48758e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0169 | 1.0169 | 1.0169 | 0.0 | 82.62 Neigh | 0.074363 | 0.074363 | 0.074363 | 0.0 | 6.04 Comm | 0.036491 | 0.036491 | 0.036491 | 0.0 | 2.96 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.001049 | 0.001049 | 0.001049 | 0.0 | 0.09 Other | | 0.1018 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23028 ave 23028 max 23028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23028 Ave neighs/atom = 198.517 Neighbor list builds = 129 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 : 850561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850561 -409.81129 -409.81129 -73.709632 451.42533 62.606727 -735.16095 -409.81129 0 850600 -409.81417 -409.81417 -8.1066203 3.3138488 -4.9647959 -22.668914 -409.81417 0 850700 -409.8143 -409.8143 -10.934687 -14.283427 -14.397121 -4.1235141 -409.8143 0 850800 -409.8143 -409.8143 2.2256365 0.46040081 -0.22923255 6.4457411 -409.8143 0 850900 -409.8143 -409.8143 0.18906176 0.44147763 0.52478037 -0.3990727 -409.8143 0 851000 -409.8143 -409.8143 0.086793558 0.15608949 -0.014117131 0.11840831 -409.8143 0 851100 -409.8143 -409.8143 0.022233964 0.027004269 0.018433788 0.021263834 -409.8143 0 851161 -409.8143 -409.8143 0.00012407412 0.00018437608 0.00021419143 -2.6345143e-05 -409.8143 0 Loop time of 0.863991 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 = -409.811291819 -409.814301813 -409.814301813 Force two-norm initial, final = 0.773484 2.65912e-07 Force max component initial, final = 0.630387 1.83658e-07 Final line search alpha, max atom move = 1 1.83658e-07 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65072 | 0.65072 | 0.65072 | 0.0 | 75.32 Neigh | 0.11805 | 0.11805 | 0.11805 | 0.0 | 13.66 Comm | 0.028412 | 0.028412 | 0.028412 | 0.0 | 3.29 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.08 Other | | 0.06602 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22820 ave 22820 max 22820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22820 Ave neighs/atom = 196.724 Neighbor list builds = 204 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851161 -409.89325 -409.89325 -118.85455 441.30665 81.385841 -879.25615 -409.89325 0 851200 -409.89717 -409.89717 38.029298 75.924472 19.364653 18.798769 -409.89717 0 851300 -409.89731 -409.89731 -1.8533979 -3.7991203 -3.072528 1.3114545 -409.89731 0 851400 -409.89731 -409.89731 0.32148719 0.98618461 0.89544823 -0.91717127 -409.89731 0 851500 -409.89731 -409.89731 0.37900278 0.16630639 0.13594291 0.83475904 -409.89731 0 851600 -409.89731 -409.89731 0.08648122 0.06256232 -0.22558363 0.42246497 -409.89731 0 851700 -409.89731 -409.89731 0.010957117 0.0093682832 0.012815089 0.010687978 -409.89731 0 851800 -409.89731 -409.89731 -0.00013067704 -0.00013961217 -0.00018533899 -6.7079959e-05 -409.89731 0 851893 -409.89731 -409.89731 -6.5964565e-06 -7.9729292e-06 -5.1560892e-06 -6.6603511e-06 -409.89731 0 Loop time of 0.923795 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 = -409.893251129 -409.897307737 -409.897307737 Force two-norm initial, final = 0.882559 1.45873e-08 Force max component initial, final = 0.753852 6.8325e-09 Final line search alpha, max atom move = 1 6.8325e-09 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79204 | 0.79204 | 0.79204 | 0.0 | 85.74 Neigh | 0.02519 | 0.02519 | 0.02519 | 0.0 | 2.73 Comm | 0.02625 | 0.02625 | 0.02625 | 0.0 | 2.84 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.08 Other | | 0.07937 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22781 ave 22781 max 22781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22781 Ave neighs/atom = 196.388 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 : 851893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851893 -409.98251 -409.98251 -177.78754 388.75863 103.07778 -1025.199 -409.98251 0 851900 -409.98638 -409.98638 64.716789 119.60772 -18.761354 93.304001 -409.98638 0 852000 -409.98771 -409.98771 -5.1522692 1.1653553 1.0083411 -17.630504 -409.98771 0 852100 -409.98772 -409.98772 -3.554472 -1.7491777 0.0078665598 -8.9221049 -409.98772 0 852200 -409.98772 -409.98772 -1.4150697 -0.62252427 -0.65866953 -2.9640152 -409.98772 0 852300 -409.98772 -409.98772 0.16469921 0.1738566 0.49426651 -0.17402547 -409.98772 0 852400 -409.98772 -409.98772 -0.22796602 0.099503672 0.26255544 -1.0459572 -409.98772 0 852500 -409.98772 -409.98772 0.03957492 0.20201682 -0.066429534 -0.016862524 -409.98772 0 852600 -409.98772 -409.98772 -0.1476332 -0.31438768 0.79532268 -0.92383461 -409.98772 0 852700 -409.98772 -409.98772 0.054156535 0.075615109 0.033939535 0.052914961 -409.98772 0 852753 -409.98772 -409.98772 -0.010745092 -0.051595078 0.041965871 -0.022606069 -409.98772 0 Loop time of 1.08992 on 1 procs for 860 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.982505017 -409.987724008 -409.987724008 Force two-norm initial, final = 0.983656 6.7796e-05 Force max component initial, final = 0.878843 4.42067e-05 Final line search alpha, max atom move = 1 4.42067e-05 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90492 | 0.90492 | 0.90492 | 0.0 | 83.03 Neigh | 0.062434 | 0.062434 | 0.062434 | 0.0 | 5.73 Comm | 0.032618 | 0.032618 | 0.032618 | 0.0 | 2.99 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.0010014 | 0.0010014 | 0.0010014 | 0.0 | 0.09 Other | | 0.08876 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 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 : 852753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852753 -410.07708 -410.07708 -284.51715 224.64117 113.68998 -1191.8826 -410.07708 0 852800 -410.08338 -410.08338 -54.492292 -24.343252 -124.24423 -14.889398 -410.08338 0 852900 -410.08366 -410.08366 -33.552815 -30.315444 -33.240061 -37.102941 -410.08366 0 853000 -410.08367 -410.08367 -1.5155282 -5.4795903 -6.474899 7.4079049 -410.08367 0 853100 -410.08367 -410.08367 0.2764152 0.33622677 0.30339122 0.1896276 -410.08367 0 853200 -410.08367 -410.08367 -0.081783846 -0.010390938 -0.07861114 -0.15634946 -410.08367 0 853300 -410.08367 -410.08367 -0.00495557 -0.0060091459 -0.002295236 -0.006562328 -410.08367 0 853400 -410.08367 -410.08367 -6.5140717e-05 -8.8395694e-05 -6.0948925e-05 -4.6077532e-05 -410.08367 0 853500 -410.08367 -410.08367 3.7519626e-07 3.119793e-07 4.1878326e-07 3.9482621e-07 -410.08367 0 853595 -410.08367 -410.08367 -3.9827909e-09 -8.163309e-09 3.3130099e-09 -7.0980735e-09 -410.08367 0 Loop time of 1.13369 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 = -410.077077587 -410.08367275 -410.08367275 Force two-norm initial, final = 1.08648 1.09423e-11 Force max component initial, final = 1.02151 6.99268e-12 Final line search alpha, max atom move = 1 6.99268e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9165 | 0.9165 | 0.9165 | 0.0 | 80.84 Neigh | 0.090141 | 0.090141 | 0.090141 | 0.0 | 7.95 Comm | 0.034463 | 0.034463 | 0.034463 | 0.0 | 3.04 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.08 Other | | 0.09152 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 Neighbor list builds = 166 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 : 853595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853595 -410.17608 -410.17608 -400.19362 -26.708509 124.98255 -1298.8549 -410.17608 0 853600 -410.18132 -410.18132 -316.86184 36.539501 -641.694 -345.43103 -410.18132 0 853700 -410.18363 -410.18363 -1.2302308 -32.02786 -16.605781 44.942949 -410.18363 0 853800 -410.18367 -410.18367 -3.3459209 -2.1727232 -3.3681908 -4.4968488 -410.18367 0 853900 -410.18367 -410.18367 -0.15214827 -0.11420723 -0.27918695 -0.06305062 -410.18367 0 854000 -410.18367 -410.18367 -0.020420197 -0.022889438 -0.020772943 -0.017598211 -410.18367 0 854100 -410.18367 -410.18367 1.4714483e-05 1.4176765e-05 1.5466906e-05 1.4499777e-05 -410.18367 0 854200 -410.18367 -410.18367 -4.8435917e-07 -1.0939466e-06 -5.6887018e-07 2.0973925e-07 -410.18367 0 854300 -410.18367 -410.18367 -4.8630686e-09 -1.4501079e-08 -8.6095384e-09 8.5214117e-09 -410.18367 0 854352 -410.18367 -410.18367 -2.0463301e-09 -1.0760034e-09 -3.9635432e-09 -1.0994436e-09 -410.18367 0 Loop time of 0.974982 on 1 procs for 757 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.176083256 -410.183665619 -410.183665619 Force two-norm initial, final = 1.16252 4.11882e-12 Force max component initial, final = 1.11285 3.39433e-12 Final line search alpha, max atom move = 1 3.39433e-12 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8208 | 0.8208 | 0.8208 | 0.0 | 84.19 Neigh | 0.042416 | 0.042416 | 0.042416 | 0.0 | 4.35 Comm | 0.028806 | 0.028806 | 0.028806 | 0.0 | 2.95 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.08 Other | | 0.08195 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22784 ave 22784 max 22784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22784 Ave neighs/atom = 196.414 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 : 854352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854352 -410.27758 -410.27758 -452.36005 -239.87437 150.89563 -1268.1014 -410.27758 0 854400 -410.2847 -410.2847 -34.502672 -84.630864 24.875898 -43.753048 -410.2847 0 854500 -410.28498 -410.28498 5.0055849 4.2984159 13.573746 -2.8554068 -410.28498 0 854600 -410.285 -410.285 0.42340366 0.9734802 0.97157501 -0.67484422 -410.285 0 854700 -410.285 -410.285 0.7145202 1.4808544 0.062926978 0.59977924 -410.285 0 854800 -410.285 -410.285 0.19211127 -0.3741549 0.34270642 0.60778229 -410.285 0 854900 -410.285 -410.285 0.078773336 0.034091433 0.18299626 0.019232313 -410.285 0 855000 -410.285 -410.285 0.018234399 0.026241805 0.041581989 -0.013120597 -410.285 0 855100 -410.285 -410.285 0.00648594 0.00078763584 0.014601689 0.0040684954 -410.285 0 855200 -410.285 -410.285 3.0610619e-05 -9.6130316e-05 9.700511e-05 9.0957064e-05 -410.285 0 855300 -410.285 -410.285 4.6186154e-06 5.3195094e-06 6.2567927e-06 2.2795441e-06 -410.285 0 855400 -410.285 -410.285 2.5834647e-07 3.2040924e-07 1.9842719e-07 2.5620299e-07 -410.285 0 855500 -410.285 -410.285 -2.0608269e-08 -2.5166745e-08 -1.8763801e-08 -1.789426e-08 -410.285 0 855510 -410.285 -410.285 -1.6800824e-09 -3.5239315e-09 2.2478616e-09 -3.7641773e-09 -410.285 0 Loop time of 1.51045 on 1 procs for 1158 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.277581512 -410.285002375 -410.285002375 Force two-norm initial, final = 1.15724 5.39149e-12 Force max component initial, final = 1.08607 3.22433e-12 Final line search alpha, max atom move = 1 3.22433e-12 Iterations, force evaluations = 1158 2316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2709 | 1.2709 | 1.2709 | 0.0 | 84.14 Neigh | 0.065822 | 0.065822 | 0.065822 | 0.0 | 4.36 Comm | 0.043987 | 0.043987 | 0.043987 | 0.0 | 2.91 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.02 Modify | 0.001308 | 0.001308 | 0.001308 | 0.0 | 0.09 Other | | 0.1281 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22808 ave 22808 max 22808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22808 Ave neighs/atom = 196.621 Neighbor list builds = 116 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855510 -410.374 -410.374 -394.40501 -260.26895 203.26188 -1126.208 -410.374 0 855600 -410.37991 -410.37991 -28.697522 -18.732649 -37.388276 -29.971641 -410.37991 0 855700 -410.37996 -410.37996 -3.4554881 -3.7988154 -8.5925178 2.0248689 -410.37996 0 855800 -410.37996 -410.37996 0.043693596 -0.1348504 0.56021449 -0.29428331 -410.37996 0 855900 -410.37996 -410.37996 0.16541043 0.085762561 0.17716369 0.23330504 -410.37996 0 856000 -410.37996 -410.37996 0.02435039 0.0088510455 0.024682913 0.039517211 -410.37996 0 856100 -410.37996 -410.37996 0.010377775 0.023375474 -0.0089201776 0.01667803 -410.37996 0 856200 -410.37996 -410.37996 0.0092799689 -0.0035021172 0.023001433 0.0083405904 -410.37996 0 856300 -410.37996 -410.37996 -0.010560364 -0.00029209235 -0.011589017 -0.019799982 -410.37996 0 856400 -410.37996 -410.37996 -0.0018191228 -0.00076744577 -0.0025922353 -0.0020976873 -410.37996 0 856500 -410.37996 -410.37996 -0.00076673574 0.00089371211 -0.0016272555 -0.0015666638 -410.37996 0 856600 -410.37996 -410.37996 -0.001934725 -0.00074357143 -0.0029705367 -0.0020900667 -410.37996 0 856700 -410.37996 -410.37996 5.0708771e-05 2.5319372e-05 8.2026553e-05 4.4780388e-05 -410.37996 0 856800 -410.37996 -410.37996 -9.4050324e-09 -3.9491616e-08 -7.2226685e-08 8.3503204e-08 -410.37996 0 856816 -410.37996 -410.37996 6.9030886e-08 5.1562356e-09 1.4151157e-07 6.0424849e-08 -410.37996 0 Loop time of 1.61879 on 1 procs for 1306 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.373995621 -410.379957888 -410.379957888 Force two-norm initial, final = 1.04566 1.32048e-10 Force max component initial, final = 0.964166 1.21089e-10 Final line search alpha, max atom move = 1 1.21089e-10 Iterations, force evaluations = 1306 2612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3827 | 1.3827 | 1.3827 | 0.0 | 85.42 Neigh | 0.051727 | 0.051727 | 0.051727 | 0.0 | 3.20 Comm | 0.045911 | 0.045911 | 0.045911 | 0.0 | 2.84 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.02 Modify | 0.0013664 | 0.0013664 | 0.0013664 | 0.0 | 0.08 Other | | 0.1368 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22820 ave 22820 max 22820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22820 Ave neighs/atom = 196.724 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 : 856816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856816 -410.45592 -410.45592 -306.82137 -271.80435 266.43971 -915.09947 -410.45592 0 856900 -410.45993 -410.45993 -10.969213 -20.265195 -3.1797167 -9.4627283 -410.45993 0 857000 -410.45995 -410.45995 -0.4352861 -0.1030019 -1.3803796 0.1775232 -410.45995 0 857100 -410.45995 -410.45995 -0.21532407 -0.23970001 -0.20200574 -0.20426644 -410.45995 0 857117 -410.45995 -410.45995 -0.0097068199 -0.011764509 -0.098770814 0.081414863 -410.45995 0 Loop time of 0.40923 on 1 procs for 301 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.455924365 -410.459952572 -410.459952572 Force two-norm initial, final = 0.881613 0.000122568 Force max component initial, final = 0.783197 8.44943e-05 Final line search alpha, max atom move = 1 8.44943e-05 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33549 | 0.33549 | 0.33549 | 0.0 | 81.98 Neigh | 0.027138 | 0.027138 | 0.027138 | 0.0 | 6.63 Comm | 0.012421 | 0.012421 | 0.012421 | 0.0 | 3.04 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.02 Modify | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.09 Other | | 0.03374 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 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 : 857117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857117 -410.51615 -410.51615 -228.18383 -314.35248 288.24896 -658.44797 -410.51615 0 857200 -410.5183 -410.5183 -16.889666 -24.405571 -34.711602 8.4481732 -410.5183 0 857300 -410.51833 -410.51833 -6.9801885 -9.6486985 -15.15621 3.864343 -410.51833 0 857400 -410.51833 -410.51833 -1.5901777 -2.0390196 -2.8549325 0.12341894 -410.51833 0 857500 -410.51833 -410.51833 1.7762609 2.5590928 3.7883438 -1.0186539 -410.51833 0 857600 -410.51833 -410.51833 1.2610851 1.8347484 2.7084504 -0.75994345 -410.51833 0 857700 -410.51833 -410.51833 0.35735652 0.47185744 0.66121789 -0.061005768 -410.51833 0 857800 -410.51833 -410.51833 0.69677288 1.0106203 1.4814355 -0.40173723 -410.51833 0 857892 -410.51833 -410.51833 0.17095371 0.25271129 0.20423488 0.055914944 -410.51833 0 Loop time of 1.08387 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 = -410.516148599 -410.518331254 -410.518331254 Force two-norm initial, final = 0.694002 0.000288168 Force max component initial, final = 0.56342 0.000216234 Final line search alpha, max atom move = 1 0.000216234 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85575 | 0.85575 | 0.85575 | 0.0 | 78.95 Neigh | 0.10691 | 0.10691 | 0.10691 | 0.0 | 9.86 Comm | 0.033881 | 0.033881 | 0.033881 | 0.0 | 3.13 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.02 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.08 Other | | 0.08625 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22692 ave 22692 max 22692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22692 Ave neighs/atom = 195.621 Neighbor list builds = 188 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857892 -410.55087 -410.55087 -123.61818 -339.01647 340.17599 -372.01407 -410.55087 0 857900 -410.5514 -410.5514 51.631857 99.34892 38.384124 17.162529 -410.5514 0 858000 -410.55164 -410.55164 1.6000069 -1.0182949 10.051461 -4.2331455 -410.55164 0 858100 -410.55166 -410.55166 -1.2422375 -0.58940553 -1.3392779 -1.798029 -410.55166 0 858200 -410.55166 -410.55166 -0.16307037 -1.0916446 1.4123018 -0.80986832 -410.55166 0 858300 -410.55166 -410.55166 -0.029705638 1.24436 -1.2216676 -0.11180929 -410.55166 0 858400 -410.55166 -410.55166 -0.025969949 0.019269047 -0.015179573 -0.08199932 -410.55166 0 858500 -410.55166 -410.55166 -0.012350147 0.024493272 0.03144375 -0.092987464 -410.55166 0 858600 -410.55166 -410.55166 0.0023435651 0.0056068473 -0.0023850602 0.0038089081 -410.55166 0 858666 -410.55166 -410.55166 -0.002556544 0.00060140993 -0.0068788391 -0.0013922028 -410.55166 0 Loop time of 1.02013 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 = -410.550865138 -410.551663308 -410.551663308 Force two-norm initial, final = 0.529456 6.2814e-06 Force max component initial, final = 0.318273 5.88282e-06 Final line search alpha, max atom move = 1 5.88282e-06 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8251 | 0.8251 | 0.8251 | 0.0 | 80.88 Neigh | 0.079547 | 0.079547 | 0.079547 | 0.0 | 7.80 Comm | 0.030989 | 0.030989 | 0.030989 | 0.0 | 3.04 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.08 Other | | 0.08351 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22664 ave 22664 max 22664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22664 Ave neighs/atom = 195.379 Neighbor list builds = 138 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 : 858666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858666 -410.55991 -410.55991 -13.942383 -338.8986 390.27144 -93.199988 -410.55991 0 858700 -410.56007 -410.56007 1.101589 -7.5536519 -1.9505494 12.808968 -410.56007 0 858800 -410.56007 -410.56007 -0.73333715 -0.42375262 -0.86347734 -0.9127815 -410.56007 0 858900 -410.56007 -410.56007 -0.057726283 -0.001429426 -0.1206304 -0.051119025 -410.56007 0 859000 -410.56007 -410.56007 0.0271846 0.054353658 -0.03470864 0.061908781 -410.56007 0 859100 -410.56007 -410.56007 0.0010811532 -0.0055827053 0.0045711557 0.0042550093 -410.56007 0 859200 -410.56007 -410.56007 0.00050951718 0.0015401002 0.0006790176 -0.00069056621 -410.56007 0 859300 -410.56007 -410.56007 5.5463452e-07 -1.1606079e-05 -4.4119846e-05 5.7389828e-05 -410.56007 0 859400 -410.56007 -410.56007 -6.9014834e-09 -1.9160613e-08 -3.9966265e-09 2.4527897e-09 -410.56007 0 859430 -410.56007 -410.56007 -2.1318681e-08 1.2814376e-07 1.9439512e-07 -3.8649492e-07 -410.56007 0 Loop time of 0.970104 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 = -410.559906705 -410.560072967 -410.560072967 Force two-norm initial, final = 0.4503 4.03056e-10 Force max component initial, final = 0.33385 3.30636e-10 Final line search alpha, max atom move = 1 3.30636e-10 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8397 | 0.8397 | 0.8397 | 0.0 | 86.56 Neigh | 0.017494 | 0.017494 | 0.017494 | 0.0 | 1.80 Comm | 0.027167 | 0.027167 | 0.027167 | 0.0 | 2.80 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.08 Other | | 0.08474 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22648 ave 22648 max 22648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22648 Ave neighs/atom = 195.241 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 : 859430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859430 -410.54682 -410.54682 51.836812 -418.02762 419.14421 154.39384 -410.54682 0 859500 -410.54708 -410.54708 -2.583404 -6.1735714 -1.6582132 0.081572759 -410.54708 0 859600 -410.54708 -410.54708 0.45104352 0.33108436 0.71204009 0.3100061 -410.54708 0 859700 -410.54708 -410.54708 0.17898748 0.20013238 0.1350734 0.20175665 -410.54708 0 859800 -410.54708 -410.54708 0.0089084931 0.012223276 0.013397591 0.0011046121 -410.54708 0 859900 -410.54708 -410.54708 -0.0015792648 -0.0013852555 -0.005971745 0.0026192062 -410.54708 0 860000 -410.54708 -410.54708 -0.00010712851 -5.0745677e-05 -5.7768761e-05 -0.00021287109 -410.54708 0 860100 -410.54708 -410.54708 1.4361146e-06 1.3831775e-06 1.9621636e-06 9.6300273e-07 -410.54708 0 860172 -410.54708 -410.54708 -3.8736676e-07 -3.7274616e-07 -3.3830798e-07 -4.5104613e-07 -410.54708 0 Loop time of 0.90681 on 1 procs for 742 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.546816458 -410.547081992 -410.547081992 Force two-norm initial, final = 0.525253 6.57279e-10 Force max component initial, final = 0.358549 3.85824e-10 Final line search alpha, max atom move = 1 3.85824e-10 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79234 | 0.79234 | 0.79234 | 0.0 | 87.38 Neigh | 0.010127 | 0.010127 | 0.010127 | 0.0 | 1.12 Comm | 0.024875 | 0.024875 | 0.024875 | 0.0 | 2.74 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.08 Other | | 0.07855 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22652 ave 22652 max 22652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22652 Ave neighs/atom = 195.276 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 : 860172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860172 -410.51709 -410.51709 107.33648 -442.20726 419.94052 344.27618 -410.51709 0 860200 -410.51774 -410.51774 8.7042152 -0.97711332 17.071433 10.018326 -410.51774 0 860300 -410.51778 -410.51778 -1.7548799 0.0037298243 0.24486602 -5.5132356 -410.51778 0 860400 -410.51778 -410.51778 0.11666315 0.76883542 0.11382519 -0.53267117 -410.51778 0 860500 -410.51778 -410.51778 0.0067346103 -0.066577676 0.1604466 -0.073665094 -410.51778 0 860600 -410.51778 -410.51778 0.00045692726 -0.0015058141 0.00044897675 0.0024276191 -410.51778 0 860700 -410.51778 -410.51778 -0.00013292049 -0.00015914276 -3.9293867e-05 -0.00020032483 -410.51778 0 860800 -410.51778 -410.51778 -1.511133e-06 -2.0232488e-05 -3.6440154e-05 5.2139242e-05 -410.51778 0 860900 -410.51778 -410.51778 3.4695346e-08 2.1950956e-06 -1.739164e-06 -3.5184557e-07 -410.51778 0 861000 -410.51778 -410.51778 -4.1678377e-08 -5.8072431e-08 -2.4644532e-08 -4.2318167e-08 -410.51778 0 861100 -410.51778 -410.51778 -4.4891214e-10 6.6600888e-09 -1.0787483e-08 2.7806576e-09 -410.51778 0 861188 -410.51778 -410.51778 -3.073442e-09 -1.7970654e-09 -1.6984477e-09 -5.7248129e-09 -410.51778 0 Loop time of 1.29094 on 1 procs for 1016 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.517091629 -410.517778319 -410.517778319 Force two-norm initial, final = 0.605689 5.46516e-12 Force max component initial, final = 0.378292 4.89688e-12 Final line search alpha, max atom move = 1 4.89688e-12 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.113 | 1.113 | 1.113 | 0.0 | 86.22 Neigh | 0.028261 | 0.028261 | 0.028261 | 0.0 | 2.19 Comm | 0.036104 | 0.036104 | 0.036104 | 0.0 | 2.80 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.02 Modify | 0.001153 | 0.001153 | 0.001153 | 0.0 | 0.09 Other | | 0.1122 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 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 : 861188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861188 -410.47806 -410.47806 138.74481 -395.10742 368.65142 442.69042 -410.47806 0 861200 -410.47887 -410.47887 11.465429 33.836105 31.278509 -30.718328 -410.47887 0 861300 -410.47902 -410.47902 -3.775764 -8.3637589 -8.0903955 5.1268625 -410.47902 0 861400 -410.47902 -410.47902 0.94439547 1.055929 0.86630921 0.91094824 -410.47902 0 861500 -410.47902 -410.47902 -0.3919422 -0.097231671 -0.77604531 -0.30254963 -410.47902 0 861600 -410.47902 -410.47902 -0.0074039593 -0.015773764 0.007077329 -0.013515443 -410.47902 0 861664 -410.47902 -410.47902 0.0043738415 0.008959502 0.014327443 -0.01016542 -410.47902 0 Loop time of 0.576956 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 = -410.478062774 -410.479021704 -410.479021704 Force two-norm initial, final = 0.608393 1.71866e-05 Force max component initial, final = 0.378735 1.22557e-05 Final line search alpha, max atom move = 1 1.22557e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49266 | 0.49266 | 0.49266 | 0.0 | 85.39 Neigh | 0.018724 | 0.018724 | 0.018724 | 0.0 | 3.25 Comm | 0.016359 | 0.016359 | 0.016359 | 0.0 | 2.84 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.02 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.09 Other | | 0.04862 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22884 ave 22884 max 22884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22884 Ave neighs/atom = 197.276 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 : 861664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861664 -410.43626 -410.43626 168.10416 -315.0632 339.26246 480.11324 -410.43626 0 861700 -410.43725 -410.43725 8.0942834 5.4279342 17.327743 1.5271728 -410.43725 0 861800 -410.4373 -410.4373 0.34628092 0.36749099 0.34139745 0.32995433 -410.4373 0 861900 -410.4373 -410.4373 0.23213179 -0.30819434 0.99631431 0.0082754041 -410.4373 0 862000 -410.4373 -410.4373 0.013260919 0.040400918 -0.014997897 0.014379738 -410.4373 0 862100 -410.4373 -410.4373 0.00068107068 -3.3593287e-05 0.0016248591 0.00045194623 -410.4373 0 862200 -410.4373 -410.4373 0.0018263855 0.0039318232 5.629571e-05 0.0014910376 -410.4373 0 862300 -410.4373 -410.4373 0.00021830355 0.00029458853 0.00017082048 0.00018950163 -410.4373 0 862400 -410.4373 -410.4373 -6.9352567e-06 -3.9238178e-05 5.6000664e-06 1.2832342e-05 -410.4373 0 862457 -410.4373 -410.4373 -5.194661e-08 -5.5584457e-08 -6.4978625e-08 -3.5276748e-08 -410.4373 0 Loop time of 0.998394 on 1 procs for 793 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.436264639 -410.437295457 -410.437295457 Force two-norm initial, final = 0.583512 8.33535e-11 Force max component initial, final = 0.41079 5.55915e-11 Final line search alpha, max atom move = 1 5.55915e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85252 | 0.85252 | 0.85252 | 0.0 | 85.39 Neigh | 0.030452 | 0.030452 | 0.030452 | 0.0 | 3.05 Comm | 0.028314 | 0.028314 | 0.028314 | 0.0 | 2.84 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.09 Other | | 0.08607 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22888 ave 22888 max 22888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22888 Ave neighs/atom = 197.31 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 : 862457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862457 -410.39689 -410.39689 189.3369 -215.68004 309.14488 474.54584 -410.39689 0 862500 -410.39779 -410.39779 26.524834 -5.8294179 76.462366 8.9415558 -410.39779 0 862600 -410.39782 -410.39782 -0.81182433 0.18298244 -1.2789976 -1.3394579 -410.39782 0 862700 -410.39782 -410.39782 -0.23549459 -0.6311189 -0.11909428 0.043729423 -410.39782 0 862800 -410.39782 -410.39782 0.12429996 -0.092884957 0.16922126 0.29656359 -410.39782 0 862900 -410.39782 -410.39782 -0.017037746 0.016063488 -0.0029018039 -0.064274924 -410.39782 0 862928 -410.39782 -410.39782 -0.0079247494 -0.017442015 -0.0042360436 -0.0020961894 -410.39782 0 Loop time of 0.555065 on 1 procs for 471 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.396890131 -410.397817554 -410.397817554 Force two-norm initial, final = 0.53118 3.64767e-05 Force max component initial, final = 0.406071 1.49302e-05 Final line search alpha, max atom move = 1 1.49302e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47573 | 0.47573 | 0.47573 | 0.0 | 85.71 Neigh | 0.017242 | 0.017242 | 0.017242 | 0.0 | 3.11 Comm | 0.015578 | 0.015578 | 0.015578 | 0.0 | 2.81 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.09 Other | | 0.04592 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22880 ave 22880 max 22880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22880 Ave neighs/atom = 197.241 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 : 862928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862928 -410.36385 -410.36385 197.76067 -107.73983 271.72105 429.30079 -410.36385 0 863000 -410.36454 -410.36454 -1.0038694 -1.9932177 -4.3133032 3.2949128 -410.36454 0 863100 -410.36454 -410.36454 -0.26157169 -0.0011138015 0.24497853 -1.0285798 -410.36454 0 863200 -410.36454 -410.36454 -0.10381424 -0.13429084 0.074403301 -0.25155519 -410.36454 0 863297 -410.36454 -410.36454 -0.0014092751 0.042554307 -0.074451573 0.02766944 -410.36454 0 Loop time of 0.453814 on 1 procs for 369 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.363854094 -410.364543224 -410.364543224 Force two-norm initial, final = 0.454932 7.98956e-05 Force max component initial, final = 0.367402 6.37189e-05 Final line search alpha, max atom move = 1 6.37189e-05 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38851 | 0.38851 | 0.38851 | 0.0 | 85.61 Neigh | 0.013316 | 0.013316 | 0.013316 | 0.0 | 2.93 Comm | 0.012859 | 0.012859 | 0.012859 | 0.0 | 2.83 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.09 Other | | 0.03864 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22892 ave 22892 max 22892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22892 Ave neighs/atom = 197.345 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 : 863297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863297 -410.34026 -410.34026 173.62183 -33.268207 204.14553 349.98818 -410.34026 0 863300 -410.34032 -410.34032 6.0421239 50.687486 -163.24086 130.67975 -410.34032 0 863400 -410.34066 -410.34066 5.564377 7.0993721 3.6545883 5.9391707 -410.34066 0 863500 -410.34066 -410.34066 -0.6089377 -0.042307281 -0.52575477 -1.2587511 -410.34066 0 863600 -410.34066 -410.34066 -0.034150825 -0.0013114793 -0.26761352 0.16647252 -410.34066 0 863700 -410.34066 -410.34066 0.13384015 0.15661074 0.016321014 0.22858869 -410.34066 0 863800 -410.34066 -410.34066 0.0092018702 0.020828392 -0.020320234 0.027097453 -410.34066 0 863900 -410.34066 -410.34066 4.4966118e-05 3.7707232e-05 2.4205515e-05 7.2985608e-05 -410.34066 0 864000 -410.34066 -410.34066 -3.7059151e-08 -4.694783e-08 -2.142901e-08 -4.2800613e-08 -410.34066 0 864100 -410.34066 -410.34066 7.6058204e-09 8.0963892e-09 1.11427e-08 3.5783719e-09 -410.34066 0 864155 -410.34066 -410.34066 4.0295065e-09 7.9501429e-09 -1.444609e-10 4.2828377e-09 -410.34066 0 Loop time of 1.03849 on 1 procs for 858 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.340263679 -410.340659057 -410.340659057 Force two-norm initial, final = 0.35485 7.89953e-12 Force max component initial, final = 0.299567 6.80612e-12 Final line search alpha, max atom move = 1 6.80612e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90084 | 0.90084 | 0.90084 | 0.0 | 86.75 Neigh | 0.017455 | 0.017455 | 0.017455 | 0.0 | 1.68 Comm | 0.028987 | 0.028987 | 0.028987 | 0.0 | 2.79 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.09 Other | | 0.09007 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22872 ave 22872 max 22872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22872 Ave neighs/atom = 197.172 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 : 864155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864155 -410.32825 -410.32825 166.35833 79.280447 154.73724 265.05731 -410.32825 0 864200 -410.32842 -410.32842 -3.7492476 10.043149 -5.572798 -15.718094 -410.32842 0 864300 -410.32843 -410.32843 -0.27827118 -1.3085289 -0.96202708 1.4357425 -410.32843 0 864400 -410.32843 -410.32843 0.2547953 0.18986477 0.16688742 0.40763373 -410.32843 0 864500 -410.32843 -410.32843 -0.20635272 -0.53933436 0.31528134 -0.39500514 -410.32843 0 864583 -410.32843 -410.32843 0.047559024 0.073548849 0.051437076 0.017691148 -410.32843 0 Loop time of 0.539552 on 1 procs for 428 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.328251944 -410.328430734 -410.328430734 Force two-norm initial, final = 0.274467 9.49678e-05 Force max component initial, final = 0.226901 6.29681e-05 Final line search alpha, max atom move = 1 6.29681e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45951 | 0.45951 | 0.45951 | 0.0 | 85.16 Neigh | 0.01767 | 0.01767 | 0.01767 | 0.0 | 3.27 Comm | 0.015516 | 0.015516 | 0.015516 | 0.0 | 2.88 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.09 Other | | 0.04627 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22860 ave 22860 max 22860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22860 Ave neighs/atom = 197.069 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 : 864583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864583 -410.32806 -410.32806 121.71428 142.19409 66.603614 156.34514 -410.32806 0 864600 -410.3281 -410.3281 -4.8840862 -3.7609786 -4.4671225 -6.4241575 -410.3281 0 864700 -410.32811 -410.32811 1.6288156 4.1351183 -1.0547663 1.8060949 -410.32811 0 864800 -410.32811 -410.32811 0.04615065 0.041814013 0.026097484 0.070540452 -410.32811 0 864867 -410.32811 -410.32811 -0.0037980989 -0.0061768435 -0.003052077 -0.0021653763 -410.32811 0 Loop time of 0.352075 on 1 procs for 284 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.328060841 -410.328109614 -410.328109614 Force two-norm initial, final = 0.19047 9.47002e-06 Force max component initial, final = 0.133855 5.28844e-06 Final line search alpha, max atom move = 1 5.28844e-06 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30562 | 0.30562 | 0.30562 | 0.0 | 86.81 Neigh | 0.0058529 | 0.0058529 | 0.0058529 | 0.0 | 1.66 Comm | 0.0098925 | 0.0098925 | 0.0098925 | 0.0 | 2.81 Output | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.02 Modify | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.09 Other | | 0.03033 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22868 ave 22868 max 22868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22868 Ave neighs/atom = 197.138 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864867 -410.33935 -410.33935 55.155667 189.6611 -30.169458 5.975358 -410.33935 0 864900 -410.33941 -410.33941 0.60372104 0.13594016 1.4146743 0.2605487 -410.33941 0 865000 -410.33941 -410.33941 -1.6463482 0.11594158 -1.4590267 -3.5959594 -410.33941 0 865100 -410.33942 -410.33942 -0.5710618 -1.0678185 -0.059563993 -0.58580287 -410.33942 0 865200 -410.33942 -410.33942 -0.34742762 -0.0049331199 -0.33602003 -0.7013297 -410.33942 0 865300 -410.33942 -410.33942 -0.2510172 -0.75875782 -0.37339403 0.37910023 -410.33942 0 865400 -410.33942 -410.33942 0.010521562 0.01423794 -0.084264873 0.10159162 -410.33942 0 865500 -410.33942 -410.33942 0.062456894 -0.0032340022 0.018205463 0.17239922 -410.33942 0 865600 -410.33942 -410.33942 -0.0089953291 -0.0042265849 -0.013237168 -0.0095222342 -410.33942 0 865700 -410.33942 -410.33942 -0.0030418646 -0.00038005935 -0.0041652593 -0.0045802752 -410.33942 0 865800 -410.33942 -410.33942 -0.0030458084 -0.0028331153 -0.0041385731 -0.0021657368 -410.33942 0 865900 -410.33942 -410.33942 -0.0012594928 -0.0026395568 0.0020281868 -0.0031671083 -410.33942 0 866000 -410.33942 -410.33942 -2.0916809e-06 -0.00010670636 6.121923e-05 3.9212083e-05 -410.33942 0 866100 -410.33942 -410.33942 -5.0541039e-07 -8.4610338e-07 -4.9990207e-07 -1.7022573e-07 -410.33942 0 866200 -410.33942 -410.33942 4.3739143e-09 6.9342215e-09 9.2488751e-09 -3.0613537e-09 -410.33942 0 866276 -410.33942 -410.33942 -1.6087186e-09 -1.8329861e-09 -2.4487989e-09 -5.4437081e-10 -410.33942 0 Loop time of 1.70885 on 1 procs for 1409 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.339346445 -410.339415673 -410.339415673 Force two-norm initial, final = 0.168197 2.88895e-12 Force max component initial, final = 0.162393 2.09694e-12 Final line search alpha, max atom move = 1 2.09694e-12 Iterations, force evaluations = 1409 2818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5026 | 1.5026 | 1.5026 | 0.0 | 87.93 Neigh | 0.0071292 | 0.0071292 | 0.0071292 | 0.0 | 0.42 Comm | 0.046681 | 0.046681 | 0.046681 | 0.0 | 2.73 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.02 Modify | 0.0015528 | 0.0015528 | 0.0015528 | 0.0 | 0.09 Other | | 0.1505 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22896 ave 22896 max 22896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22896 Ave neighs/atom = 197.379 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 : 866276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866276 -410.36071 -410.36071 -32.297582 203.97203 -136.40185 -164.46293 -410.36071 0 866300 -410.36096 -410.36096 -9.0714324 -10.415859 -13.660869 -3.137569 -410.36096 0 866400 -410.36097 -410.36097 1.5332026 -0.53885473 -0.28141078 5.4198734 -410.36097 0 866500 -410.36097 -410.36097 0.34968776 1.1186632 0.45311887 -0.52271879 -410.36097 0 866600 -410.36097 -410.36097 -0.27219117 -0.072032042 -0.79238942 0.047847947 -410.36097 0 866700 -410.36097 -410.36097 -0.085534871 -0.11069529 0.0064093401 -0.15231867 -410.36097 0 866800 -410.36097 -410.36097 -0.026258753 -0.004168775 -0.027831474 -0.046776011 -410.36097 0 866900 -410.36097 -410.36097 -0.019744497 -0.018581708 -0.018989648 -0.021662135 -410.36097 0 866905 -410.36097 -410.36097 0.033734788 0.024495417 0.058123113 0.018585834 -410.36097 0 Loop time of 0.737503 on 1 procs for 629 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.360708358 -410.360970544 -410.360970544 Force two-norm initial, final = 0.261322 6.92273e-05 Force max component initial, final = 0.174653 4.97721e-05 Final line search alpha, max atom move = 1 4.97721e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6455 | 0.6455 | 0.6455 | 0.0 | 87.53 Neigh | 0.0071433 | 0.0071433 | 0.0071433 | 0.0 | 0.97 Comm | 0.02025 | 0.02025 | 0.02025 | 0.0 | 2.75 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.08 Other | | 0.06383 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22900 ave 22900 max 22900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22900 Ave neighs/atom = 197.414 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866905 -410.38918 -410.38918 -74.238892 250.33049 -199.69476 -273.3524 -410.38918 0 867000 -410.3897 -410.3897 0.7379815 1.3532194 1.4050314 -0.54430631 -410.3897 0 867100 -410.3897 -410.3897 -5.568765 -5.2010008 -3.1707332 -8.334561 -410.3897 0 867200 -410.3897 -410.3897 0.10774586 0.054357632 0.84710889 -0.57822894 -410.3897 0 867300 -410.3897 -410.3897 -0.048306159 -0.087827349 -0.040945881 -0.016145245 -410.3897 0 867400 -410.3897 -410.3897 -0.0033924159 -0.0055162691 -0.0045193628 -0.00014161565 -410.3897 0 867417 -410.3897 -410.3897 0.0096528625 0.024992102 -0.0051229244 0.0090894094 -410.3897 0 Loop time of 0.63692 on 1 procs for 512 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.389180235 -410.389701465 -410.389701465 Force two-norm initial, final = 0.371284 2.86947e-05 Force max component initial, final = 0.234054 2.13936e-05 Final line search alpha, max atom move = 1 2.13936e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54433 | 0.54433 | 0.54433 | 0.0 | 85.46 Neigh | 0.018823 | 0.018823 | 0.018823 | 0.0 | 2.96 Comm | 0.018152 | 0.018152 | 0.018152 | 0.0 | 2.85 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.09 Other | | 0.05496 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22908 ave 22908 max 22908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22908 Ave neighs/atom = 197.483 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867417 -410.42117 -410.42117 -86.128445 308.41215 -236.11913 -330.67836 -410.42117 0 867500 -410.42188 -410.42188 -4.6420715 2.7469228 -8.1460753 -8.527062 -410.42188 0 867600 -410.42188 -410.42188 -0.067407398 -0.0077354996 0.1623223 -0.356809 -410.42188 0 867700 -410.42188 -410.42188 0.28483721 0.42876744 0.35558887 0.070155309 -410.42188 0 867800 -410.42188 -410.42188 0.040295735 0.11260463 0.015352349 -0.0070697771 -410.42188 0 867900 -410.42188 -410.42188 0.023683775 -0.0088662896 0.044511819 0.035405795 -410.42188 0 868000 -410.42188 -410.42188 0.0074567789 0.01115746 0.0050435005 0.0061693759 -410.42188 0 868100 -410.42188 -410.42188 0.0025171609 0.007591543 -0.0013292554 0.0012891951 -410.42188 0 868118 -410.42188 -410.42188 0.0021644808 0.0036165916 0.00098426782 0.0018925829 -410.42188 0 Loop time of 0.884335 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 = -410.421174789 -410.421883362 -410.421883362 Force two-norm initial, final = 0.448365 4.12436e-06 Force max component initial, final = 0.283123 3.09549e-06 Final line search alpha, max atom move = 1 3.09549e-06 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76396 | 0.76396 | 0.76396 | 0.0 | 86.39 Neigh | 0.016507 | 0.016507 | 0.016507 | 0.0 | 1.87 Comm | 0.024967 | 0.024967 | 0.024967 | 0.0 | 2.82 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.09 Other | | 0.07791 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22904 ave 22904 max 22904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22904 Ave neighs/atom = 197.448 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 : 868118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868118 -410.4528 -410.4528 -110.02101 325.83574 -280.31418 -375.5846 -410.4528 0 868200 -410.45362 -410.45362 2.7516624 13.511206 -3.7223076 -1.5339117 -410.45362 0 868300 -410.45362 -410.45362 1.0399744 1.1376717 0.32906619 1.6531854 -410.45362 0 868400 -410.45362 -410.45362 -0.0044153949 -0.016242697 0.0039928994 -0.00099638746 -410.45362 0 868500 -410.45362 -410.45362 0.00024578183 0.0022654629 0.0015260251 -0.0030541425 -410.45362 0 868600 -410.45362 -410.45362 -0.00060768304 -0.0026338599 0.000867413 -5.6602231e-05 -410.45362 0 868700 -410.45362 -410.45362 -5.3595218e-05 7.2493476e-05 -0.00013608729 -9.7191837e-05 -410.45362 0 868777 -410.45362 -410.45362 3.1951187e-06 -7.6623345e-06 8.311277e-06 8.9364136e-06 -410.45362 0 Loop time of 0.81207 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 = -410.452797719 -410.453623872 -410.453623872 Force two-norm initial, final = 0.499758 3.26677e-08 Force max component initial, final = 0.321551 7.6515e-09 Final line search alpha, max atom move = 1 7.6515e-09 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69975 | 0.69975 | 0.69975 | 0.0 | 86.17 Neigh | 0.01748 | 0.01748 | 0.01748 | 0.0 | 2.15 Comm | 0.022962 | 0.022962 | 0.022962 | 0.0 | 2.83 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.11 Other | | 0.07089 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22904 ave 22904 max 22904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22904 Ave neighs/atom = 197.448 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 : 868777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868777 -410.48025 -410.48025 -134.60525 323.69038 -352.41677 -375.08935 -410.48025 0 868800 -410.48092 -410.48092 -33.201985 -23.720718 -4.9610671 -70.92417 -410.48092 0 868900 -410.481 -410.481 0.072229199 1.4101088 1.1086525 -2.3020737 -410.481 0 869000 -410.48101 -410.48101 -1.4389404 -1.7441198 -1.6632854 -0.9094159 -410.48101 0 869100 -410.48101 -410.48101 -0.29746962 -0.94520868 -0.19892329 0.25172313 -410.48101 0 869200 -410.48101 -410.48101 -0.087694176 -0.088268544 -0.14685983 -0.027954149 -410.48101 0 869300 -410.48101 -410.48101 -0.021565471 -0.014779161 -0.039325206 -0.010592048 -410.48101 0 869400 -410.48101 -410.48101 -0.013098376 -0.019653665 0.0020864577 -0.02172792 -410.48101 0 869428 -410.48101 -410.48101 -0.0064655911 -0.0059445599 -0.0043369437 -0.0091152696 -410.48101 0 Loop time of 0.868302 on 1 procs for 651 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.48025377 -410.481006014 -410.481006014 Force two-norm initial, final = 0.52902 1.26642e-05 Force max component initial, final = 0.321099 7.80378e-06 Final line search alpha, max atom move = 1 7.80378e-06 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72127 | 0.72127 | 0.72127 | 0.0 | 83.07 Neigh | 0.045176 | 0.045176 | 0.045176 | 0.0 | 5.20 Comm | 0.026021 | 0.026021 | 0.026021 | 0.0 | 3.00 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.09 Other | | 0.07491 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22884 ave 22884 max 22884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22884 Ave neighs/atom = 197.276 Neighbor list builds = 84 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 : 869428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869428 -410.49814 -410.49814 -83.437869 360.52185 -369.36311 -241.47235 -410.49814 0 869500 -410.49853 -410.49853 7.6745053 7.7106132 0.3870612 14.925842 -410.49853 0 869600 -410.49853 -410.49853 3.6017413 2.709558 6.3169335 1.7787325 -410.49853 0 869700 -410.49853 -410.49853 0.081583382 0.19007488 0.11590626 -0.061230991 -410.49853 0 869800 -410.49853 -410.49853 -0.015088416 -0.017398201 -0.0069171018 -0.020949944 -410.49853 0 869900 -410.49853 -410.49853 -0.0038443939 -0.0071755227 0.0024282817 -0.0067859408 -410.49853 0 870000 -410.49853 -410.49853 -0.00032410549 -0.00022808459 -0.00017121851 -0.00057301336 -410.49853 0 870100 -410.49853 -410.49853 -3.5689508e-05 -0.00011247845 6.2692475e-06 -8.5932152e-07 -410.49853 0 870200 -410.49853 -410.49853 -4.0727041e-09 -1.2538657e-08 1.2476328e-09 -9.2708801e-10 -410.49853 0 870300 -410.49853 -410.49853 -2.0366138e-09 -8.3540534e-10 -2.7436475e-09 -2.5307884e-09 -410.49853 0 870333 -410.49853 -410.49853 1.0441961e-08 6.2222792e-09 9.2651994e-09 1.5838404e-08 -410.49853 0 Loop time of 1.07234 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 = -410.498138161 -410.498529641 -410.498529641 Force two-norm initial, final = 0.491715 1.68055e-11 Force max component initial, final = 0.316164 1.35579e-11 Final line search alpha, max atom move = 1 1.35579e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93259 | 0.93259 | 0.93259 | 0.0 | 86.97 Neigh | 0.013939 | 0.013939 | 0.013939 | 0.0 | 1.30 Comm | 0.030225 | 0.030225 | 0.030225 | 0.0 | 2.82 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.09 Other | | 0.09448 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22661 ave 22661 max 22661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22661 Ave neighs/atom = 195.353 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870333 -410.50033 -410.50033 -20.833272 314.23607 -350.72625 -26.009629 -410.50033 0 870400 -410.50045 -410.50045 -0.64497143 -0.49901322 -0.80312172 -0.63277935 -410.50045 0 870500 -410.50045 -410.50045 -0.17117634 -0.26136852 0.16109301 -0.4132535 -410.50045 0 870600 -410.50045 -410.50045 -0.066181233 0.036981344 0.050904796 -0.28642984 -410.50045 0 870700 -410.50045 -410.50045 -0.013373912 0.0069386048 -0.021714857 -0.025345483 -410.50045 0 870800 -410.50045 -410.50045 0.052745608 0.11227601 -0.026987428 0.072948241 -410.50045 0 870900 -410.50045 -410.50045 0.0016766903 -0.0085968593 0.005466868 0.0081600622 -410.50045 0 871000 -410.50045 -410.50045 -0.0029815848 -0.0030321155 -0.0047920258 -0.0011206131 -410.50045 0 871100 -410.50045 -410.50045 -1.3068872e-05 0.00039832179 -0.00041471439 -2.2814019e-05 -410.50045 0 871200 -410.50045 -410.50045 -3.7344015e-08 -4.7145653e-07 -4.2034525e-07 7.7976974e-07 -410.50045 0 871300 -410.50045 -410.50045 -9.8351341e-08 -1.6881504e-07 -8.5451269e-08 -4.0787715e-08 -410.50045 0 871400 -410.50045 -410.50045 -2.573227e-09 -4.6327674e-09 -3.6358268e-09 5.4891327e-10 -410.50045 0 871441 -410.50045 -410.50045 9.5598193e-10 1.6122494e-09 5.0381032e-10 7.5188612e-10 -410.50045 0 Loop time of 1.2853 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 = -410.500333576 -410.50044812 -410.50044812 Force two-norm initial, final = 0.404171 2.01631e-12 Force max component initial, final = 0.300192 1.37953e-12 Final line search alpha, max atom move = 1 1.37953e-12 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1289 | 1.1289 | 1.1289 | 0.0 | 87.83 Neigh | 0.0055079 | 0.0055079 | 0.0055079 | 0.0 | 0.43 Comm | 0.035452 | 0.035452 | 0.035452 | 0.0 | 2.76 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.02 Modify | 0.0011542 | 0.0011542 | 0.0011542 | 0.0 | 0.09 Other | | 0.114 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22672 ave 22672 max 22672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22672 Ave neighs/atom = 195.448 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871441 -410.48248 -410.48248 92.04364 331.5721 -313.02707 257.5859 -410.48248 0 871500 -410.48288 -410.48288 1.1925168 5.6085147 -3.2142926 1.1833283 -410.48288 0 871600 -410.48288 -410.48288 -1.516132 -4.1434175 0.50332747 -0.90830609 -410.48288 0 871700 -410.48289 -410.48289 1.0838002 0.61361388 0.49587957 2.1419073 -410.48289 0 871800 -410.48289 -410.48289 -0.14402835 -0.17336946 -0.058536243 -0.20017934 -410.48289 0 871900 -410.48289 -410.48289 -0.0022828337 -0.027940227 0.034163585 -0.01307186 -410.48289 0 872000 -410.48289 -410.48289 0.00086094043 0.00053008242 0.0017735624 0.00027917643 -410.48289 0 872100 -410.48289 -410.48289 2.8733468e-05 2.1272875e-05 3.2545723e-05 3.2381808e-05 -410.48289 0 872200 -410.48289 -410.48289 -1.6347212e-06 -1.762423e-06 -1.3502863e-06 -1.7914544e-06 -410.48289 0 872300 -410.48289 -410.48289 1.1923057e-09 -6.1536929e-09 4.0822371e-09 5.6483728e-09 -410.48289 0 872303 -410.48289 -410.48289 -2.0419589e-09 7.9034023e-09 -4.2945886e-08 2.8916607e-08 -410.48289 0 Loop time of 1.10775 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 = -410.48247948 -410.482885294 -410.482885294 Force two-norm initial, final = 0.453302 4.53064e-11 Force max component initial, final = 0.283792 3.67701e-11 Final line search alpha, max atom move = 1 3.67701e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95479 | 0.95479 | 0.95479 | 0.0 | 86.19 Neigh | 0.021047 | 0.021047 | 0.021047 | 0.0 | 1.90 Comm | 0.031467 | 0.031467 | 0.031467 | 0.0 | 2.84 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.0009923 | 0.0009923 | 0.0009923 | 0.0 | 0.09 Other | | 0.09925 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22668 ave 22668 max 22668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22668 Ave neighs/atom = 195.414 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 : 872303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872303 -410.44262 -410.44262 196.34634 314.6377 -264.84874 539.25006 -410.44262 0 872400 -410.44401 -410.44401 9.5841792 0.71366136 -17.299882 45.338758 -410.44401 0 872500 -410.44405 -410.44405 3.3992696 1.5758003 0.17190966 8.4500989 -410.44405 0 872600 -410.44406 -410.44406 2.3264765 1.5392802 0.38656572 5.0535835 -410.44406 0 872700 -410.44406 -410.44406 0.84884796 0.58910447 0.22071965 1.7367198 -410.44406 0 872800 -410.44406 -410.44406 0.36493115 0.24856704 0.072309707 0.7739167 -410.44406 0 872900 -410.44406 -410.44406 0.44965376 0.30766582 0.094018191 0.94727726 -410.44406 0 873000 -410.44406 -410.44406 0.32696595 0.21177669 0.025622847 0.74349833 -410.44406 0 873100 -410.44406 -410.44406 -0.14112348 -0.19825999 -0.37871052 0.15360006 -410.44406 0 873200 -410.44406 -410.44406 0.0062728205 0.012982693 0.01439781 -0.0085620407 -410.44406 0 873300 -410.44406 -410.44406 -0.019393001 0.0017826014 -0.056927352 -0.0030342525 -410.44406 0 873306 -410.44406 -410.44406 -0.018311521 -0.067651122 -0.036546261 0.049262818 -410.44406 0 Loop time of 1.43839 on 1 procs for 1003 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.442624969 -410.444058551 -410.444058551 Force two-norm initial, final = 0.598018 8.51342e-05 Force max component initial, final = 0.461569 5.79067e-05 Final line search alpha, max atom move = 1 5.79067e-05 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1005 | 1.1005 | 1.1005 | 0.0 | 76.51 Neigh | 0.17449 | 0.17449 | 0.17449 | 0.0 | 12.13 Comm | 0.047041 | 0.047041 | 0.047041 | 0.0 | 3.27 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.02 Modify | 0.0011675 | 0.0011675 | 0.0011675 | 0.0 | 0.08 Other | | 0.115 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22652 ave 22652 max 22652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22652 Ave neighs/atom = 195.276 Neighbor list builds = 294 Dangerous builds = 255 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873306 -410.38122 -410.38122 230.63665 208.84535 -269.1167 752.18129 -410.38122 0 873400 -410.38407 -410.38407 8.4999659 1.9235451 14.567299 9.0090535 -410.38407 0 873500 -410.38408 -410.38408 0.38362923 0.73239981 0.1348355 0.28365239 -410.38408 0 873600 -410.38408 -410.38408 0.11233021 0.29754093 0.098191245 -0.05874155 -410.38408 0 873700 -410.38408 -410.38408 0.039536673 0.066316754 0.030850312 0.021442952 -410.38408 0 873766 -410.38408 -410.38408 -0.0052566374 -0.024194712 0.012541641 -0.0041168412 -410.38408 0 Loop time of 0.578136 on 1 procs for 460 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.381218187 -410.384081446 -410.384081446 Force two-norm initial, final = 0.738345 2.63431e-05 Force max component initial, final = 0.643932 2.07154e-05 Final line search alpha, max atom move = 1 2.07154e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48404 | 0.48404 | 0.48404 | 0.0 | 83.72 Neigh | 0.027203 | 0.027203 | 0.027203 | 0.0 | 4.71 Comm | 0.017117 | 0.017117 | 0.017117 | 0.0 | 2.96 Output | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.01 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.08 Other | | 0.04923 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22824 ave 22824 max 22824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22824 Ave neighs/atom = 196.759 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873766 -410.30117 -410.30117 279.28577 125.18381 -240.48376 953.15725 -410.30117 0 873800 -410.3056 -410.3056 -119.76925 -175.85617 -102.23936 -81.212218 -410.3056 0 873900 -410.30576 -410.30576 8.532903 6.8158485 7.0683445 11.714516 -410.30576 0 874000 -410.30576 -410.30576 1.5325594 1.4844216 1.0831357 2.030121 -410.30576 0 874100 -410.30576 -410.30576 -0.20005869 -0.10165904 -0.29824424 -0.20027277 -410.30576 0 874200 -410.30576 -410.30576 -0.054262541 -0.069197633 -0.10301848 0.009428493 -410.30576 0 874300 -410.30576 -410.30576 0.011977798 -0.047923599 0.071297329 0.012559663 -410.30576 0 874400 -410.30576 -410.30576 0.0016334868 0.00090144788 0.00112829 0.0028707224 -410.30576 0 874500 -410.30576 -410.30576 0.00023548171 0.00015010244 0.00029408911 0.00026225359 -410.30576 0 874600 -410.30576 -410.30576 1.0428407e-07 2.5309038e-07 1.6995122e-07 -1.101894e-07 -410.30576 0 874669 -410.30576 -410.30576 4.984496e-08 5.1486553e-08 3.6240583e-08 6.1807745e-08 -410.30576 0 Loop time of 1.13259 on 1 procs for 903 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.301165229 -410.305764808 -410.305764808 Force two-norm initial, final = 0.891871 7.6165e-11 Force max component initial, final = 0.816126 5.29115e-11 Final line search alpha, max atom move = 1 5.29115e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9619 | 0.9619 | 0.9619 | 0.0 | 84.93 Neigh | 0.037431 | 0.037431 | 0.037431 | 0.0 | 3.30 Comm | 0.033002 | 0.033002 | 0.033002 | 0.0 | 2.91 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 0.09 Other | | 0.09908 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 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 : 874669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874669 -410.20966 -410.20966 331.44103 73.10175 -192.04751 1113.2688 -410.20966 0 874700 -410.21545 -410.21545 31.49329 55.995058 47.691293 -9.2064819 -410.21545 0 874800 -410.21579 -410.21579 -2.2697591 5.0849812 -12.077924 0.18366586 -410.21579 0 874900 -410.21579 -410.21579 -7.0468103 -10.287385 -7.5871642 -3.2658821 -410.21579 0 875000 -410.21579 -410.21579 -0.21626508 -1.9840779 -0.094743127 1.4300258 -410.21579 0 875100 -410.21579 -410.21579 0.095835809 0.088217094 0.078133388 0.12115694 -410.21579 0 875200 -410.21579 -410.21579 0.028328134 0.016667408 0.02196172 0.046355275 -410.21579 0 875237 -410.21579 -410.21579 -0.015130623 0.0084133225 0.011033934 -0.064839125 -410.21579 0 Loop time of 0.717847 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 = -410.209660659 -410.215792342 -410.215792342 Force two-norm initial, final = 1.02067 5.87726e-05 Force max component initial, final = 0.953422 5.55194e-05 Final line search alpha, max atom move = 1 5.55194e-05 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59503 | 0.59503 | 0.59503 | 0.0 | 82.89 Neigh | 0.039915 | 0.039915 | 0.039915 | 0.0 | 5.56 Comm | 0.021508 | 0.021508 | 0.021508 | 0.0 | 3.00 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.08 Other | | 0.06065 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 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 : 875237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875237 -410.1146 -410.1146 275.66242 -113.57576 -196.65936 1137.2224 -410.1146 0 875300 -410.12099 -410.12099 17.31582 6.0271785 59.247849 -13.327566 -410.12099 0 875400 -410.12109 -410.12109 3.8576208 7.9194871 5.7500173 -2.0966418 -410.12109 0 875500 -410.12109 -410.12109 2.8704696 -1.7830296 9.5767261 0.81771228 -410.12109 0 875600 -410.12109 -410.12109 -0.033609173 -0.019556147 0.39057263 -0.471844 -410.12109 0 875700 -410.12109 -410.12109 -0.34551609 -0.61509157 -0.28581862 -0.13563808 -410.12109 0 875800 -410.12109 -410.12109 0.019547733 0.016767148 0.018691748 0.023184303 -410.12109 0 875900 -410.12109 -410.12109 0.0049443891 0.0079774845 -0.0048916071 0.01174729 -410.12109 0 876000 -410.12109 -410.12109 0.00015846479 0.0016226398 -0.00061635839 -0.00053088705 -410.12109 0 876100 -410.12109 -410.12109 0.00022182622 0.00020854301 0.00023957411 0.00021736156 -410.12109 0 876151 -410.12109 -410.12109 1.7912653e-06 2.1678583e-06 2.129761e-06 1.0761767e-06 -410.12109 0 Loop time of 1.15416 on 1 procs for 914 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.114603506 -410.121094945 -410.121094945 Force two-norm initial, final = 1.04772 3.19698e-09 Force max component initial, final = 0.974217 1.85789e-09 Final line search alpha, max atom move = 1 1.85789e-09 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95497 | 0.95497 | 0.95497 | 0.0 | 82.74 Neigh | 0.065052 | 0.065052 | 0.065052 | 0.0 | 5.64 Comm | 0.034651 | 0.034651 | 0.034651 | 0.0 | 3.00 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.02 Modify | 0.001025 | 0.001025 | 0.001025 | 0.0 | 0.09 Other | | 0.09822 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22768 ave 22768 max 22768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22768 Ave neighs/atom = 196.276 Neighbor list builds = 115 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876151 -410.01955 -410.01955 168.32676 -377.35867 -204.6102 1086.9492 -410.01955 0 876200 -410.02546 -410.02546 -44.282192 -52.358087 -69.141157 -11.347331 -410.02546 0 876300 -410.02557 -410.02557 -0.21153914 -0.19837452 0.062571256 -0.49881416 -410.02557 0 876400 -410.02557 -410.02557 -0.64888885 0.45753762 -1.2846138 -1.1195904 -410.02557 0 876500 -410.02557 -410.02557 -0.018368742 -0.026725197 -0.030231306 0.0018502776 -410.02557 0 876600 -410.02557 -410.02557 -0.0046202028 -0.0083040234 -0.00038624193 -0.0051703432 -410.02557 0 876700 -410.02557 -410.02557 -0.00012806617 -0.00018478364 -6.7852042e-05 -0.00013156282 -410.02557 0 876747 -410.02557 -410.02557 7.0205276e-07 -1.1074611e-05 1.8266862e-05 -5.0860921e-06 -410.02557 0 Loop time of 0.742394 on 1 procs for 596 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.019553256 -410.025572679 -410.025572679 Force two-norm initial, final = 1.05268 2.51533e-08 Force max component initial, final = 0.931395 1.56558e-08 Final line search alpha, max atom move = 1 1.56558e-08 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62397 | 0.62397 | 0.62397 | 0.0 | 84.05 Neigh | 0.031989 | 0.031989 | 0.031989 | 0.0 | 4.31 Comm | 0.021885 | 0.021885 | 0.021885 | 0.0 | 2.95 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.09 Other | | 0.06375 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22760 ave 22760 max 22760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22760 Ave neighs/atom = 196.207 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 : 876747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876747 -409.92759 -409.92759 121.49759 -475.87681 -195.9612 1036.3308 -409.92759 0 876800 -409.93285 -409.93285 -21.912585 25.487146 -58.603757 -32.621143 -409.93285 0 876900 -409.933 -409.933 -0.88898811 6.7210393 1.6249431 -11.012947 -409.933 0 877000 -409.933 -409.933 0.39789127 -2.0583418 -0.47126425 3.7232798 -409.933 0 877100 -409.933 -409.933 0.075600669 0.074367218 0.16607471 -0.013639927 -409.933 0 877200 -409.933 -409.933 0.00019879901 -0.0050397026 -0.0027960403 0.0084321399 -409.933 0 877300 -409.933 -409.933 -2.2279723e-06 -2.136795e-05 -0.00018592842 0.00020061245 -409.933 0 877400 -409.933 -409.933 1.9560302e-07 1.3813359e-07 2.6307322e-07 1.8560225e-07 -409.933 0 877454 -409.933 -409.933 -9.7210484e-08 -4.7384524e-08 -1.3406134e-07 -1.1018558e-07 -409.933 0 Loop time of 0.898891 on 1 procs for 707 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.927589988 -409.933000383 -409.933000383 Force two-norm initial, final = 1.03883 1.55645e-10 Force max component initial, final = 0.888187 1.14912e-10 Final line search alpha, max atom move = 1 1.14912e-10 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75665 | 0.75665 | 0.75665 | 0.0 | 84.18 Neigh | 0.037042 | 0.037042 | 0.037042 | 0.0 | 4.12 Comm | 0.02673 | 0.02673 | 0.02673 | 0.0 | 2.97 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.09 Other | | 0.07749 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22764 ave 22764 max 22764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22764 Ave neighs/atom = 196.241 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877454 -409.92548 -409.92548 16.59877 4.0020948 -44.716497 90.510711 -409.92548 0 877500 -409.92552 -409.92552 1.4973837 -3.1569159 4.252326 3.396741 -409.92552 0 877600 -409.92552 -409.92552 -0.020600577 0.099328835 0.11751388 -0.27864445 -409.92552 0 877700 -409.92552 -409.92552 -0.0036665806 0.012191462 -0.032439824 0.009248621 -409.92552 0 877800 -409.92552 -409.92552 -0.00028584309 -0.00037656182 -0.00073366649 0.00025269905 -409.92552 0 877896 -409.92552 -409.92552 3.6441931e-07 4.0051043e-07 4.4054606e-07 2.5220143e-07 -409.92552 0 Loop time of 0.535003 on 1 procs for 442 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 = -409.925479075 -409.925516976 -409.925516976 Force two-norm initial, final = 0.08991 5.57062e-10 Force max component initial, final = 0.0775838 3.77644e-10 Final line search alpha, max atom move = 1 3.77644e-10 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46404 | 0.46404 | 0.46404 | 0.0 | 86.74 Neigh | 0.0080698 | 0.0080698 | 0.0080698 | 0.0 | 1.51 Comm | 0.015099 | 0.015099 | 0.015099 | 0.0 | 2.82 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.09 Other | | 0.04723 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22740 ave 22740 max 22740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22740 Ave neighs/atom = 196.034 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 : 877896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877896 -409.83465 -409.83465 93.118579 -476.91095 -185.69983 941.96651 -409.83465 0 877900 -409.83741 -409.83741 786.98121 1561.4389 -110.13727 909.64206 -409.83741 0 878000 -409.8392 -409.8392 1.7092703 0.86713681 2.4375713 1.8231027 -409.8392 0 878100 -409.8392 -409.8392 -0.82850481 -2.7329273 1.956359 -1.7089461 -409.8392 0 878200 -409.8392 -409.8392 -0.077176059 -0.065296519 -0.22821502 0.061983364 -409.8392 0 878300 -409.8392 -409.8392 -0.0013268043 0.00089107721 -0.0055321489 0.00066065869 -409.8392 0 878400 -409.8392 -409.8392 -1.8831916e-06 -1.5461439e-06 -1.8428313e-06 -2.2605996e-06 -409.8392 0 878468 -409.8392 -409.8392 -2.5725637e-08 -1.5903363e-08 -1.4531082e-08 -4.6742466e-08 -409.8392 0 Loop time of 0.720278 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 = -409.834646478 -409.839200643 -409.839200643 Force two-norm initial, final = 0.962745 5.119e-11 Force max component initial, final = 0.807449 4.00564e-11 Final line search alpha, max atom move = 1 4.00564e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61087 | 0.61087 | 0.61087 | 0.0 | 84.81 Neigh | 0.026005 | 0.026005 | 0.026005 | 0.0 | 3.61 Comm | 0.02082 | 0.02082 | 0.02082 | 0.0 | 2.89 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.09 Other | | 0.06182 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22952 ave 22952 max 22952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22952 Ave neighs/atom = 197.862 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 : 878468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878468 -409.75875 -409.75875 94.058511 -421.02452 -155.19277 858.39282 -409.75875 0 878500 -409.76223 -409.76223 -11.807418 -9.7038139 -10.817581 -14.900859 -409.76223 0 878600 -409.7624 -409.7624 1.7986701 4.3748811 -1.8694982 2.8906275 -409.7624 0 878700 -409.7624 -409.7624 -0.29108625 -0.1340721 -0.26823677 -0.47094987 -409.7624 0 878800 -409.7624 -409.7624 -0.032944388 -0.019320728 -0.027729698 -0.051782737 -409.7624 0 878900 -409.7624 -409.7624 0.0046839747 0.0049629139 0.0043715238 0.0047174864 -409.7624 0 879000 -409.7624 -409.7624 3.0025151e-06 6.3925423e-06 -2.6367068e-05 2.8982071e-05 -409.7624 0 879100 -409.7624 -409.7624 -5.2951692e-07 -3.6857831e-07 -4.9672812e-07 -7.2324434e-07 -409.7624 0 879200 -409.7624 -409.7624 1.4904227e-11 2.1892684e-09 -1.6821974e-09 -4.6235827e-10 -409.7624 0 879247 -409.7624 -409.7624 -1.1255006e-09 -1.686549e-09 -9.6375979e-10 -7.2619298e-10 -409.7624 0 Loop time of 0.960162 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 = -409.758752901 -409.762401823 -409.762401823 Force two-norm initial, final = 0.869456 2.29449e-12 Force max component initial, final = 0.735911 1.44646e-12 Final line search alpha, max atom move = 1 1.44646e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82116 | 0.82116 | 0.82116 | 0.0 | 85.52 Neigh | 0.027717 | 0.027717 | 0.027717 | 0.0 | 2.89 Comm | 0.027526 | 0.027526 | 0.027526 | 0.0 | 2.87 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.09 Other | | 0.08276 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22968 ave 22968 max 22968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22968 Ave neighs/atom = 198 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 : 879247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879247 -409.69381 -409.69381 88.307167 -356.4388 -128.70748 750.06779 -409.69381 0 879300 -409.69643 -409.69643 -11.379126 0.46363222 -27.559155 -7.0418558 -409.69643 0 879400 -409.69652 -409.69652 3.0979772 -0.45114615 3.1432072 6.6018707 -409.69652 0 879500 -409.69652 -409.69652 0.60383747 1.1926654 0.40575418 0.21309279 -409.69652 0 879600 -409.69652 -409.69652 0.0011548833 0.058866999 -0.011693771 -0.043708578 -409.69652 0 879700 -409.69652 -409.69652 -0.030128446 -0.0043852276 -0.036313058 -0.049687053 -409.69652 0 879800 -409.69652 -409.69652 -0.0013529914 -0.0040114839 0.001760315 -0.0018078052 -409.69652 0 879814 -409.69652 -409.69652 -0.00011596773 -0.00030154054 -3.3208126e-05 -1.3154519e-05 -409.69652 0 Loop time of 0.692043 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 = -409.693809375 -409.696518275 -409.696518275 Force two-norm initial, final = 0.754026 4.52598e-07 Force max component initial, final = 0.643128 2.58634e-07 Final line search alpha, max atom move = 1 2.58634e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58443 | 0.58443 | 0.58443 | 0.0 | 84.45 Neigh | 0.028432 | 0.028432 | 0.028432 | 0.0 | 4.11 Comm | 0.020014 | 0.020014 | 0.020014 | 0.0 | 2.89 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.09 Other | | 0.05845 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22984 ave 22984 max 22984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22984 Ave neighs/atom = 198.138 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 : 879814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879814 -409.64063 -409.64063 76.430311 -286.85373 -106.21851 622.36318 -409.64063 0 879900 -409.64245 -409.64245 16.544252 -13.80446 42.396115 21.0411 -409.64245 0 880000 -409.64246 -409.64246 -1.7077698 -3.4797872 -1.4656284 -0.17789386 -409.64246 0 880100 -409.64246 -409.64246 -0.45830458 -1.1694559 -0.90676561 0.70130782 -409.64246 0 880200 -409.64246 -409.64246 0.18159634 0.026142615 0.82679641 -0.30815 -409.64246 0 880270 -409.64246 -409.64246 -0.027090084 -0.020977762 -0.032177445 -0.028115046 -409.64246 0 Loop time of 0.577592 on 1 procs for 456 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.640629455 -409.642461251 -409.642461251 Force two-norm initial, final = 0.622074 4.73873e-05 Force max component initial, final = 0.533696 2.75957e-05 Final line search alpha, max atom move = 1 2.75957e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48413 | 0.48413 | 0.48413 | 0.0 | 83.82 Neigh | 0.02787 | 0.02787 | 0.02787 | 0.0 | 4.83 Comm | 0.016861 | 0.016861 | 0.016861 | 0.0 | 2.92 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.09 Other | | 0.04815 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22996 ave 22996 max 22996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22996 Ave neighs/atom = 198.241 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 : 880270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880270 -409.59972 -409.59972 60.563062 -213.62294 -86.728211 482.04033 -409.59972 0 880300 -409.60076 -409.60076 69.968842 59.780536 82.570213 67.555778 -409.60076 0 880400 -409.60081 -409.60081 1.5324222 2.6380217 1.4377585 0.52148653 -409.60081 0 880500 -409.60081 -409.60081 1.5438877 1.796892 1.5893479 1.245423 -409.60081 0 880600 -409.60081 -409.60081 0.68600798 1.0265414 0.92527418 0.10620839 -409.60081 0 880700 -409.60081 -409.60081 0.35884229 1.0742545 -0.17829827 0.18057062 -409.60081 0 880800 -409.60081 -409.60081 0.0002733646 0.027045618 -0.015520188 -0.010705337 -409.60081 0 880891 -409.60081 -409.60081 -2.9129124e-07 2.3362533e-05 -4.2463786e-05 1.8227379e-05 -409.60081 0 Loop time of 0.792218 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 = -409.599717409 -409.600807006 -409.600807006 Force two-norm initial, final = 0.47935 8.24768e-08 Force max component initial, final = 0.413408 3.64207e-08 Final line search alpha, max atom move = 1 3.64207e-08 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67034 | 0.67034 | 0.67034 | 0.0 | 84.61 Neigh | 0.030571 | 0.030571 | 0.030571 | 0.0 | 3.86 Comm | 0.022819 | 0.022819 | 0.022819 | 0.0 | 2.88 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.09 Other | | 0.06766 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 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 : 880891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880891 -409.57138 -409.57138 42.446362 -137.81161 -69.278422 334.42912 -409.57138 0 880900 -409.5718 -409.5718 -38.669719 -109.14887 36.75543 -43.615715 -409.5718 0 881000 -409.57191 -409.57191 1.3402716 0.28834883 -0.77464822 4.5071141 -409.57191 0 881100 -409.57191 -409.57191 0.0046926804 0.015699128 0.1534169 -0.15503798 -409.57191 0 881200 -409.57191 -409.57191 -0.093106028 -0.083106445 -0.066896099 -0.12931554 -409.57191 0 881300 -409.57191 -409.57191 0.0011315552 0.0010989097 0.0013552501 0.00094050586 -409.57191 0 881361 -409.57191 -409.57191 -2.4960661e-06 -1.4298128e-06 -5.5963364e-06 -4.6204919e-07 -409.57191 0 Loop time of 0.576466 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 = -409.571384134 -409.571909917 -409.571909917 Force two-norm initial, final = 0.330577 7.34697e-09 Force max component initial, final = 0.286837 4.80025e-09 Final line search alpha, max atom move = 1 4.80025e-09 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49493 | 0.49493 | 0.49493 | 0.0 | 85.86 Neigh | 0.015749 | 0.015749 | 0.015749 | 0.0 | 2.73 Comm | 0.016191 | 0.016191 | 0.016191 | 0.0 | 2.81 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.09 Other | | 0.049 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23168 ave 23168 max 23168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23168 Ave neighs/atom = 199.724 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881361 -409.55582 -409.55582 23.286338 -60.399813 -53.260613 183.51944 -409.55582 0 881400 -409.55597 -409.55597 -1.1413917 -6.4768528 -2.2520563 5.304734 -409.55597 0 881500 -409.55598 -409.55598 -0.15465551 -0.12614468 -0.12218967 -0.21563219 -409.55598 0 881600 -409.55598 -409.55598 0.25811749 0.068055777 0.14666971 0.559627 -409.55598 0 881700 -409.55598 -409.55598 0.040315783 0.037233878 0.012281361 0.071432109 -409.55598 0 881800 -409.55598 -409.55598 -0.0032583949 -0.026030252 0.026416231 -0.010161163 -409.55598 0 881829 -409.55598 -409.55598 0.0033766642 0.006185709 -0.00012940516 0.0040736886 -409.55598 0 Loop time of 0.573915 on 1 procs for 468 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.555817914 -409.555981301 -409.555981301 Force two-norm initial, final = 0.180264 7.68173e-06 Force max component initial, final = 0.157413 5.30605e-06 Final line search alpha, max atom move = 1 5.30605e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48971 | 0.48971 | 0.48971 | 0.0 | 85.33 Neigh | 0.018569 | 0.018569 | 0.018569 | 0.0 | 3.24 Comm | 0.016426 | 0.016426 | 0.016426 | 0.0 | 2.86 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.02 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.08 Other | | 0.04862 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23164 ave 23164 max 23164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23164 Ave neighs/atom = 199.69 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881829 -409.55313 -409.55313 4.179209 17.920486 -38.036712 32.653854 -409.55313 0 881900 -409.55314 -409.55314 -0.13989333 -0.2137114 0.46171076 -0.66767936 -409.55314 0 882000 -409.55314 -409.55314 -0.053992842 -0.035228651 -0.031060318 -0.095689556 -409.55314 0 882044 -409.55314 -409.55314 0.0020532094 0.012280819 0.00013065334 -0.0062518437 -409.55314 0 Loop time of 0.269799 on 1 procs for 215 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 = -409.553126623 -409.553138979 -409.553138979 Force two-norm initial, final = 0.0480362 1.33683e-05 Force max component initial, final = 0.0326268 1.0534e-05 Final line search alpha, max atom move = 1 1.0534e-05 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23478 | 0.23478 | 0.23478 | 0.0 | 87.02 Neigh | 0.0036294 | 0.0036294 | 0.0036294 | 0.0 | 1.35 Comm | 0.0075932 | 0.0075932 | 0.0075932 | 0.0 | 2.81 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.09 Other | | 0.02351 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23168 ave 23168 max 23168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23168 Ave neighs/atom = 199.724 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882044 -409.56336 -409.56336 -13.934892 96.57927 -23.057217 -115.32673 -409.56336 0 882100 -409.56343 -409.56343 1.4608341 2.7253112 -4.9088957 6.5660869 -409.56343 0 882200 -409.56343 -409.56343 0.87115289 -0.071329297 0.26478468 2.4200033 -409.56343 0 882300 -409.56343 -409.56343 0.33482104 0.66531746 0.92896597 -0.5898203 -409.56343 0 882400 -409.56343 -409.56343 0.0061780044 0.039033065 0.012906359 -0.033405411 -409.56343 0 882500 -409.56343 -409.56343 -0.0012289816 0.0046603244 -0.015568406 0.0072211368 -409.56343 0 882600 -409.56343 -409.56343 -0.00049364741 -0.00076793413 -0.00035782611 -0.00035518199 -409.56343 0 882700 -409.56343 -409.56343 -2.6381645e-06 9.0808128e-06 -3.3264741e-05 1.6269435e-05 -409.56343 0 882800 -409.56343 -409.56343 6.2182236e-09 -1.7602602e-08 1.6036879e-09 3.4653585e-08 -409.56343 0 882900 -409.56343 -409.56343 3.6883988e-09 -9.215428e-09 2.0958478e-08 -6.7785344e-10 -409.56343 0 882902 -409.56343 -409.56343 1.1094462e-08 -2.9386213e-08 1.9884607e-08 4.2784993e-08 -409.56343 0 Loop time of 1.04352 on 1 procs for 858 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.563359752 -409.56343288 -409.56343288 Force two-norm initial, final = 0.135238 4.84971e-11 Force max component initial, final = 0.0989247 3.6701e-11 Final line search alpha, max atom move = 1 3.6701e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91332 | 0.91332 | 0.91332 | 0.0 | 87.52 Neigh | 0.009083 | 0.009083 | 0.009083 | 0.0 | 0.87 Comm | 0.028631 | 0.028631 | 0.028631 | 0.0 | 2.74 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.08 Other | | 0.09139 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23180 ave 23180 max 23180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23180 Ave neighs/atom = 199.828 Neighbor list builds = 17 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882902 -409.58651 -409.58651 -30.132498 175.10355 -7.7919233 -257.70912 -409.58651 0 883000 -409.58685 -409.58685 2.8337262 2.2692077 4.7193442 1.5126267 -409.58685 0 883100 -409.58685 -409.58685 0.36644225 0.90779051 0.92103322 -0.72949696 -409.58685 0 883200 -409.58685 -409.58685 0.093315931 0.0040336702 -0.064010036 0.33992416 -409.58685 0 883300 -409.58685 -409.58685 -0.030166561 -0.025288867 -0.035219032 -0.029991785 -409.58685 0 883400 -409.58685 -409.58685 -0.00016095428 0.00059438818 0.00053170498 -0.001608956 -409.58685 0 883500 -409.58685 -409.58685 0.00044647895 0.00055581175 0.00044328272 0.00034034238 -409.58685 0 883600 -409.58685 -409.58685 -1.0369555e-05 -6.9847366e-06 -3.9232076e-05 1.5108149e-05 -409.58685 0 883630 -409.58685 -409.58685 -1.7880765e-08 7.435357e-07 3.7032397e-07 -1.167502e-06 -409.58685 0 Loop time of 0.903594 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 = -409.586511433 -409.586849855 -409.586849855 Force two-norm initial, final = 0.277931 2.2937e-09 Force max component initial, final = 0.221053 1.0015e-09 Final line search alpha, max atom move = 1 1.0015e-09 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77715 | 0.77715 | 0.77715 | 0.0 | 86.01 Neigh | 0.023015 | 0.023015 | 0.023015 | 0.0 | 2.55 Comm | 0.025335 | 0.025335 | 0.025335 | 0.0 | 2.80 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.08 Other | | 0.07718 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23180 ave 23180 max 23180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23180 Ave neighs/atom = 199.828 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883630 -409.62251 -409.62251 -43.438459 253.13464 8.3094397 -391.75946 -409.62251 0 883700 -409.62327 -409.62327 6.2280913 -1.9099453 -4.5829301 25.177149 -409.62327 0 883800 -409.6233 -409.6233 2.7549307 -1.286998 -1.336533 10.888323 -409.6233 0 883900 -409.6233 -409.6233 2.0212906 1.8052081 1.8147443 2.4439193 -409.6233 0 884000 -409.6233 -409.6233 2.1283296 3.1974991 1.4335162 1.7539735 -409.6233 0 884100 -409.6233 -409.6233 -0.039104884 -0.035770853 -0.065669576 -0.015874221 -409.6233 0 884200 -409.6233 -409.6233 -0.0022863769 -0.0031860061 0.0025277351 -0.0062008596 -409.6233 0 884300 -409.6233 -409.6233 -5.4296832e-05 8.1784731e-05 -0.00033010417 8.5428939e-05 -409.6233 0 884390 -409.6233 -409.6233 4.0647825e-07 -1.0662494e-06 1.0476163e-06 1.2380679e-06 -409.6233 0 Loop time of 1.0855 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 = -409.622505239 -409.623298359 -409.623298359 Force two-norm initial, final = 0.416539 1.76086e-09 Force max component initial, final = 0.336021 1.06202e-09 Final line search alpha, max atom move = 1 1.06202e-09 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84014 | 0.84014 | 0.84014 | 0.0 | 77.40 Neigh | 0.12446 | 0.12446 | 0.12446 | 0.0 | 11.47 Comm | 0.034611 | 0.034611 | 0.034611 | 0.0 | 3.19 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.08 Other | | 0.08528 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23092 ave 23092 max 23092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23092 Ave neighs/atom = 199.069 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 : 884390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884390 -409.67116 -409.67116 -52.748367 330.30274 25.851526 -514.39936 -409.67116 0 884400 -409.67236 -409.67236 -62.127978 -113.56098 -276.24639 203.42344 -409.67236 0 884500 -409.67257 -409.67257 1.5800837 0.87403416 3.5192908 0.346926 -409.67257 0 884600 -409.67257 -409.67257 -0.27939141 -0.85825632 0.34601834 -0.32593626 -409.67257 0 884700 -409.67257 -409.67257 -0.026488682 -0.22088067 0.18970798 -0.048293352 -409.67257 0 884800 -409.67257 -409.67257 -0.079693855 -0.031439679 -0.057081211 -0.15056068 -409.67257 0 884900 -409.67257 -409.67257 0.00022328187 0.017588866 0.015934147 -0.032853168 -409.67257 0 885000 -409.67257 -409.67257 0.0037729468 0.0042683431 0.0032628341 0.0037876633 -409.67257 0 885100 -409.67257 -409.67257 6.079608e-05 6.377707e-05 8.6533236e-05 3.2077935e-05 -409.67257 0 885200 -409.67257 -409.67257 -5.1413166e-08 -2.688595e-07 2.3268437e-07 -1.1806436e-07 -409.67257 0 885300 -409.67257 -409.67257 1.2906413e-09 4.4433331e-09 1.3623803e-09 -1.9337895e-09 -409.67257 0 885302 -409.67257 -409.67257 9.3859558e-09 1.234584e-08 2.1877896e-08 -6.0658688e-09 -409.67257 0 Loop time of 1.16029 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 = -409.671159276 -409.672571224 -409.672571224 Force two-norm initial, final = 0.546749 2.22663e-11 Force max component initial, final = 0.441181 1.87635e-11 Final line search alpha, max atom move = 1 1.87635e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98634 | 0.98634 | 0.98634 | 0.0 | 85.01 Neigh | 0.040609 | 0.040609 | 0.040609 | 0.0 | 3.50 Comm | 0.033446 | 0.033446 | 0.033446 | 0.0 | 2.88 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.0010095 | 0.0010095 | 0.0010095 | 0.0 | 0.09 Other | | 0.09867 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23036 ave 23036 max 23036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23036 Ave neighs/atom = 198.586 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 : 885302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885302 -409.73213 -409.73213 -56.727458 406.2682 45.532152 -621.98272 -409.73213 0 885400 -409.73428 -409.73428 -0.0031522433 4.7974924 -7.193682 2.3867328 -409.73428 0 885500 -409.73428 -409.73428 -0.069947692 0.0063595132 -0.11334257 -0.10286002 -409.73428 0 885600 -409.73428 -409.73428 -0.021046634 0.021340932 -0.028032566 -0.056448267 -409.73428 0 885700 -409.73428 -409.73428 -0.0067372009 -0.0050195679 -0.0087262229 -0.0064658118 -409.73428 0 885800 -409.73428 -409.73428 0.0019477372 0.00045411144 0.0041545209 0.0012345792 -409.73428 0 885900 -409.73428 -409.73428 -0.00011800996 -0.00028265077 -1.7956874e-05 -5.3422221e-05 -409.73428 0 886000 -409.73428 -409.73428 1.0727337e-06 -4.5326697e-06 1.1167236e-05 -3.4163655e-06 -409.73428 0 886100 -409.73428 -409.73428 4.9331442e-08 1.6424769e-07 -4.3041432e-08 2.678807e-08 -409.73428 0 886163 -409.73428 -409.73428 2.8150992e-09 2.1077726e-09 3.2657942e-09 3.0717309e-09 -409.73428 0 Loop time of 1.06999 on 1 procs for 861 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.732127445 -409.734283328 -409.734283328 Force two-norm initial, final = 0.665469 7.40424e-12 Force max component initial, final = 0.533403 2.80062e-12 Final line search alpha, max atom move = 1 2.80062e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92841 | 0.92841 | 0.92841 | 0.0 | 86.77 Neigh | 0.018721 | 0.018721 | 0.018721 | 0.0 | 1.75 Comm | 0.029607 | 0.029607 | 0.029607 | 0.0 | 2.77 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00094438 | 0.00094438 | 0.00094438 | 0.0 | 0.09 Other | | 0.09214 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23028 ave 23028 max 23028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23028 Ave neighs/atom = 198.517 Neighbor list builds = 33 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886163 -409.80475 -409.80475 -67.899446 460.91285 66.19361 -730.8048 -409.80475 0 886200 -409.80761 -409.80761 -27.977661 -59.146507 -105.05966 80.273181 -409.80761 0 886300 -409.80776 -409.80776 7.0582443 -3.635965 -5.700163 30.510861 -409.80776 0 886400 -409.80777 -409.80777 4.9572625 4.8774678 4.8141017 5.1802181 -409.80777 0 886500 -409.80777 -409.80777 -0.41869532 0.51179959 0.67809104 -2.4459766 -409.80777 0 886600 -409.80777 -409.80777 -0.26093857 -0.42879997 -0.41651076 0.062494999 -409.80777 0 886678 -409.80777 -409.80777 0.10933814 0.079758173 0.10446666 0.14378959 -409.80777 0 Loop time of 0.760866 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 = -409.804746387 -409.807767809 -409.807767809 Force two-norm initial, final = 0.775025 0.00016747 Force max component initial, final = 0.626661 0.000123325 Final line search alpha, max atom move = 1 0.000123325 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54599 | 0.54599 | 0.54599 | 0.0 | 71.76 Neigh | 0.13306 | 0.13306 | 0.13306 | 0.0 | 17.49 Comm | 0.026322 | 0.026322 | 0.026322 | 0.0 | 3.46 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.07 Other | | 0.05483 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22816 ave 22816 max 22816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22816 Ave neighs/atom = 196.69 Neighbor list builds = 246 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886678 -409.88731 -409.88731 -121.91785 438.05928 84.696386 -888.50922 -409.88731 0 886700 -409.89114 -409.89114 -29.114213 -72.259544 -37.911048 22.827954 -409.89114 0 886800 -409.8914 -409.8914 23.854139 35.056225 28.901555 7.6046375 -409.8914 0 886900 -409.89143 -409.89143 4.8678386 8.5368495 7.2862512 -1.2195848 -409.89143 0 887000 -409.89144 -409.89144 0.94365941 1.8299903 2.2294207 -1.2284328 -409.89144 0 887100 -409.89144 -409.89144 0.15359771 0.1634093 0.21487178 0.08251206 -409.89144 0 887200 -409.89144 -409.89144 0.17582786 -0.041692053 0.33927067 0.22990496 -409.89144 0 887300 -409.89144 -409.89144 -0.017349675 0.014388628 -0.0319056 -0.034532052 -409.89144 0 887392 -409.89144 -409.89144 -0.00086223534 -0.00034033205 -0.0017796414 -0.00046673251 -409.89144 0 Loop time of 1.08714 on 1 procs for 714 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.887307102 -409.891436456 -409.891436456 Force two-norm initial, final = 0.888972 3.1089e-06 Force max component initial, final = 0.761799 1.52572e-06 Final line search alpha, max atom move = 1 1.52572e-06 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78736 | 0.78736 | 0.78736 | 0.0 | 72.43 Neigh | 0.18041 | 0.18041 | 0.18041 | 0.0 | 16.59 Comm | 0.037529 | 0.037529 | 0.037529 | 0.0 | 3.45 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.07 Other | | 0.08088 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22781 ave 22781 max 22781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22781 Ave neighs/atom = 196.388 Neighbor list builds = 314 Dangerous builds = 273 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887392 -409.97737 -409.97737 -182.86624 383.31798 106.28861 -1038.2053 -409.97737 0 887400 -409.98132 -409.98132 -4.3858554 -59.61516 63.73678 -17.279186 -409.98132 0 887500 -409.98263 -409.98263 5.4055571 -1.6607972 11.135307 6.7421614 -409.98263 0 887600 -409.98266 -409.98266 -0.21391085 -0.47242914 -0.40058361 0.23128019 -409.98266 0 887700 -409.98266 -409.98266 0.059309959 0.21102836 0.21829241 -0.25139089 -409.98266 0 887800 -409.98266 -409.98266 0.07255026 0.077363235 0.082799832 0.057487714 -409.98266 0 887900 -409.98266 -409.98266 -0.0002150502 0.0014596182 0.0041231755 -0.0062279443 -409.98266 0 888000 -409.98266 -409.98266 0.0045731023 0.0031157053 0.027277355 -0.016673753 -409.98266 0 888036 -409.98266 -409.98266 0.0047356265 -0.026964396 0.0092999916 0.031871284 -409.98266 0 Loop time of 0.840639 on 1 procs for 644 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.977365652 -409.982659006 -409.982659006 Force two-norm initial, final = 0.993058 3.83523e-05 Force max component initial, final = 0.890005 2.73286e-05 Final line search alpha, max atom move = 1 2.73286e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69363 | 0.69363 | 0.69363 | 0.0 | 82.51 Neigh | 0.052394 | 0.052394 | 0.052394 | 0.0 | 6.23 Comm | 0.024824 | 0.024824 | 0.024824 | 0.0 | 2.95 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.08 Other | | 0.06896 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888036 -410.07297 -410.07297 -277.12548 246.91731 124.3636 -1202.6573 -410.07297 0 888100 -410.07948 -410.07948 25.440906 16.67889 37.533492 22.110336 -410.07948 0 888200 -410.07964 -410.07964 -3.5057033 -6.267096 -7.0022649 2.752251 -410.07964 0 888300 -410.07965 -410.07965 0.47830882 -1.3714199 -1.5468442 4.3531905 -410.07965 0 888400 -410.07965 -410.07965 -3.8962106 -8.376802 -2.5607187 -0.75111106 -410.07965 0 888500 -410.07965 -410.07965 0.69473887 2.3420505 -0.66504772 0.40721379 -410.07965 0 888600 -410.07965 -410.07965 -0.024509715 0.064705227 -0.033428132 -0.10480624 -410.07965 0 888700 -410.07965 -410.07965 -0.024699814 -0.0054208433 -0.071795732 0.0031171339 -410.07965 0 888800 -410.07965 -410.07965 0.00010291274 -0.001204738 0.0013993504 0.00011412582 -410.07965 0 888900 -410.07965 -410.07965 5.8456131e-06 5.5023192e-05 0.00014514339 -0.00018262974 -410.07965 0 889000 -410.07965 -410.07965 -1.9693432e-07 2.2074792e-07 -6.1159689e-07 -1.99954e-07 -410.07965 0 889095 -410.07965 -410.07965 9.2228823e-09 2.0726652e-09 2.5143773e-08 4.5220823e-10 -410.07965 0 Loop time of 1.42276 on 1 procs for 1059 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.072967656 -410.07964932 -410.07964932 Force two-norm initial, final = 1.1001 2.24407e-11 Force max component initial, final = 1.03075 2.1543e-11 Final line search alpha, max atom move = 1 2.1543e-11 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1445 | 1.1445 | 1.1445 | 0.0 | 80.44 Neigh | 0.11918 | 0.11918 | 0.11918 | 0.0 | 8.38 Comm | 0.04347 | 0.04347 | 0.04347 | 0.0 | 3.06 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.02 Modify | 0.0011387 | 0.0011387 | 0.0011387 | 0.0 | 0.08 Other | | 0.1142 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 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 : 889095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889095 -410.1735 -410.1735 -410.83814 -37.030562 127.93846 -1323.4223 -410.1735 0 889100 -410.17889 -410.17889 -319.9236 74.40366 -668.50429 -365.67015 -410.17889 0 889200 -410.18129 -410.18129 -3.4325727 -3.5313188 -0.087277145 -6.6791223 -410.18129 0 889300 -410.18133 -410.18133 -9.1782802 -10.689022 -6.4187407 -10.427077 -410.18133 0 889400 -410.18133 -410.18133 -0.90131938 0.33679946 -1.0343067 -2.0064509 -410.18133 0 889500 -410.18133 -410.18133 -0.066972799 -0.13419757 0.11809934 -0.18482017 -410.18133 0 889600 -410.18133 -410.18133 -0.0010588718 0.0020657826 -0.0081821346 0.0029397366 -410.18133 0 889700 -410.18133 -410.18133 -1.9109503e-05 -6.3849878e-05 0.00011786596 -0.00011134459 -410.18133 0 889800 -410.18133 -410.18133 1.1715359e-07 -3.4029588e-07 -1.5403907e-07 8.4579572e-07 -410.18133 0 889812 -410.18133 -410.18133 -4.9373844e-07 2.006621e-06 -3.4808367e-06 -6.9996425e-09 -410.18133 0 Loop time of 0.906385 on 1 procs for 717 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.173497934 -410.181331948 -410.181331948 Force two-norm initial, final = 1.1844 3.90001e-09 Force max component initial, final = 1.13391 2.98094e-09 Final line search alpha, max atom move = 1 2.98094e-09 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75699 | 0.75699 | 0.75699 | 0.0 | 83.52 Neigh | 0.046832 | 0.046832 | 0.046832 | 0.0 | 5.17 Comm | 0.02662 | 0.02662 | 0.02662 | 0.0 | 2.94 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.09 Other | | 0.07497 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 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 : 889812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889812 -410.27704 -410.27704 -469.13875 -268.19996 152.72955 -1291.9458 -410.27704 0 889900 -410.28468 -410.28468 -4.4777511 -4.0876571 -3.556368 -5.7892281 -410.28468 0 890000 -410.28476 -410.28476 1.5963279 13.128315 -0.79532826 -7.5440027 -410.28476 0 890100 -410.28476 -410.28476 1.456139 2.644078 -1.5333535 3.2576925 -410.28476 0 890200 -410.28476 -410.28476 0.013385273 0.014836152 0.012057988 0.013261679 -410.28476 0 890300 -410.28476 -410.28476 0.00063424942 -0.0022608086 0.0022470282 0.0019165287 -410.28476 0 890400 -410.28476 -410.28476 4.1133967e-06 -7.3171212e-06 4.5731201e-07 1.9199999e-05 -410.28476 0 890415 -410.28476 -410.28476 -9.9364592e-06 -1.0776205e-05 -1.2874041e-05 -6.1591309e-06 -410.28476 0 Loop time of 0.78299 on 1 procs for 603 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.277038636 -410.284758602 -410.284758602 Force two-norm initial, final = 1.18286 1.66795e-08 Force max component initial, final = 1.1065 1.10198e-08 Final line search alpha, max atom move = 1 1.10198e-08 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6547 | 0.6547 | 0.6547 | 0.0 | 83.62 Neigh | 0.039268 | 0.039268 | 0.039268 | 0.0 | 5.02 Comm | 0.022904 | 0.022904 | 0.022904 | 0.0 | 2.93 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.08 Other | | 0.06531 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22800 ave 22800 max 22800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22800 Ave neighs/atom = 196.552 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 : 890415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890415 -410.37604 -410.37604 -400.68316 -261.44911 210.15215 -1150.7525 -410.37604 0 890500 -410.38226 -410.38226 -32.169097 -55.207391 -17.289464 -24.010436 -410.38226 0 890600 -410.38228 -410.38228 -3.0732216 -3.9814185 -5.6732733 0.43502691 -410.38228 0 890700 -410.38228 -410.38228 -0.5876495 -3.7312489 1.0120562 0.95624414 -410.38228 0 890800 -410.38228 -410.38228 -0.01572324 -0.016153074 -0.010031786 -0.02098486 -410.38228 0 890900 -410.38228 -410.38228 -0.013353796 -0.041292056 -0.0059241642 0.0071548318 -410.38228 0 890914 -410.38228 -410.38228 -0.03351967 -0.049937491 -0.014307801 -0.036313717 -410.38228 0 Loop time of 0.676493 on 1 procs for 499 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.376040449 -410.382281595 -410.382281595 Force two-norm initial, final = 1.06813 5.71309e-05 Force max component initial, final = 0.985169 4.27396e-05 Final line search alpha, max atom move = 1 4.27396e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56059 | 0.56059 | 0.56059 | 0.0 | 82.87 Neigh | 0.038483 | 0.038483 | 0.038483 | 0.0 | 5.69 Comm | 0.019877 | 0.019877 | 0.019877 | 0.0 | 2.94 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.08 Other | | 0.05688 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22824 ave 22824 max 22824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22824 Ave neighs/atom = 196.759 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 : 890914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890914 -410.461 -410.461 -314.66864 -273.99229 274.29285 -944.3065 -410.461 0 891000 -410.46529 -410.46529 24.099068 17.91224 34.24945 20.135514 -410.46529 0 891100 -410.46531 -410.46531 -0.091138751 -0.23821868 2.0214631 -2.0566606 -410.46531 0 891200 -410.46531 -410.46531 0.079111676 -0.94775852 0.9240579 0.26103566 -410.46531 0 891300 -410.46531 -410.46531 0.0028098928 0.061678173 0.093929102 -0.1471776 -410.46531 0 891400 -410.46531 -410.46531 -0.0042052482 0.0073800384 0.015948243 -0.035944027 -410.46531 0 891476 -410.46531 -410.46531 -0.0033556488 -0.01100753 0.00080581421 0.00013476988 -410.46531 0 Loop time of 0.723657 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 = -410.46100405 -410.465310794 -410.465310794 Force two-norm initial, final = 0.908312 1.68337e-05 Force max component initial, final = 0.808182 9.41932e-06 Final line search alpha, max atom move = 1 9.41932e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60706 | 0.60706 | 0.60706 | 0.0 | 83.89 Neigh | 0.034099 | 0.034099 | 0.034099 | 0.0 | 4.71 Comm | 0.021037 | 0.021037 | 0.021037 | 0.0 | 2.91 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.08 Other | | 0.06074 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 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 : 891476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891476 -410.52444 -410.52444 -217.30042 -302.60069 335.12122 -684.42179 -410.52444 0 891500 -410.5265 -410.5265 -31.959889 -42.331529 6.0911056 -59.639244 -410.5265 0 891600 -410.52678 -410.52678 -11.176054 -5.6724135 3.9059125 -31.761662 -410.52678 0 891700 -410.52681 -410.52681 -7.2806097 -4.3178343 1.9292096 -19.453204 -410.52681 0 891800 -410.52683 -410.52683 -6.4309241 -4.5071483 -2.0898401 -12.695784 -410.52683 0 891900 -410.52683 -410.52683 1.850511 2.1348221 3.070843 0.34586789 -410.52683 0 892000 -410.52683 -410.52683 0.97950438 1.3319182 2.1866807 -0.58008569 -410.52683 0 892100 -410.52683 -410.52683 1.0173784 1.319342 2.084094 -0.35130073 -410.52683 0 892200 -410.52683 -410.52683 -0.83078935 -1.0503395 -1.6216955 0.17966705 -410.52683 0 892300 -410.52683 -410.52683 -0.10807505 -0.12892437 -0.18891519 -0.0063855788 -410.52683 0 892400 -410.52683 -410.52683 -0.45941696 -0.60856879 -0.96638088 0.19669878 -410.52683 0 892500 -410.52683 -410.52683 -0.02668858 -0.028455195 -0.03753132 -0.014079225 -410.52683 0 892600 -410.52683 -410.52683 0.0056464277 0.0095522024 0.0048292805 0.0025578001 -410.52683 0 892670 -410.52683 -410.52683 -0.00076232946 -0.001773172 -0.00050747511 -6.3413276e-06 -410.52683 0 Loop time of 1.739 on 1 procs for 1194 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.524437527 -410.526831001 -410.526831001 Force two-norm initial, final = 0.72521 1.70606e-06 Force max component initial, final = 0.585634 1.51719e-06 Final line search alpha, max atom move = 1 1.51719e-06 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2846 | 1.2846 | 1.2846 | 0.0 | 73.87 Neigh | 0.26349 | 0.26349 | 0.26349 | 0.0 | 15.15 Comm | 0.058955 | 0.058955 | 0.058955 | 0.0 | 3.39 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.02 Modify | 0.0013409 | 0.0013409 | 0.0013409 | 0.0 | 0.08 Other | | 0.1303 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22636 ave 22636 max 22636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22636 Ave neighs/atom = 195.138 Neighbor list builds = 475 Dangerous builds = 431 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892670 -410.56219 -410.56219 -133.87943 -342.23932 355.42289 -414.82186 -410.56219 0 892700 -410.56306 -410.56306 -30.414075 -19.271683 -6.0278454 -65.942698 -410.56306 0 892800 -410.56314 -410.56314 5.1866702 1.64825 2.7326785 11.179082 -410.56314 0 892900 -410.56314 -410.56314 -0.84693921 4.0324476 -2.3770756 -4.1961897 -410.56314 0 893000 -410.56315 -410.56315 -1.3246282 -1.186654 -0.29430876 -2.492922 -410.56315 0 893100 -410.56315 -410.56315 0.036486884 0.15406753 -0.005664237 -0.038942644 -410.56315 0 893200 -410.56315 -410.56315 -0.0097701125 -0.0037708471 -0.013893032 -0.011646459 -410.56315 0 893300 -410.56315 -410.56315 -0.015253142 -0.010708916 -0.019283825 -0.015766685 -410.56315 0 893400 -410.56315 -410.56315 0.0023902377 0.0026580708 0.0017245996 0.0027880428 -410.56315 0 893500 -410.56315 -410.56315 1.2604306e-05 2.2014676e-05 -2.7310701e-06 1.8529311e-05 -410.56315 0 893600 -410.56315 -410.56315 9.4271032e-06 1.3029455e-05 3.7027644e-06 1.154909e-05 -410.56315 0 893700 -410.56315 -410.56315 4.2125072e-07 4.2785326e-07 7.8680837e-07 4.9090548e-08 -410.56315 0 893752 -410.56315 -410.56315 9.4294816e-08 1.4970233e-07 1.4958086e-07 -1.6398734e-08 -410.56315 0 Loop time of 1.34157 on 1 procs for 1082 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.562189637 -410.563145812 -410.563145812 Force two-norm initial, final = 0.562482 2.68582e-10 Force max component initial, final = 0.354891 1.28083e-10 Final line search alpha, max atom move = 1 1.28083e-10 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.152 | 1.152 | 1.152 | 0.0 | 85.87 Neigh | 0.034844 | 0.034844 | 0.034844 | 0.0 | 2.60 Comm | 0.038096 | 0.038096 | 0.038096 | 0.0 | 2.84 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.02 Modify | 0.0011637 | 0.0011637 | 0.0011637 | 0.0 | 0.09 Other | | 0.1152 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22652 ave 22652 max 22652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22652 Ave neighs/atom = 195.276 Neighbor list builds = 63 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 893752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893752 -410.57413 -410.57413 -20.334532 -346.84222 397.87312 -112.0345 -410.57413 0 893800 -410.57433 -410.57433 0.14213666 -15.144395 2.9018138 12.668991 -410.57433 0 893900 -410.57433 -410.57433 -2.0127345 -2.5980847 0.6129893 -4.0531081 -410.57433 0 894000 -410.57433 -410.57433 -0.057150493 -0.071705299 -0.085692465 -0.014053717 -410.57433 0 894100 -410.57433 -410.57433 -0.054915418 -0.053479022 -0.031478428 -0.079788803 -410.57433 0 894187 -410.57433 -410.57433 -0.00016949116 -0.00015090895 -0.00023660167 -0.00012096285 -410.57433 0 Loop time of 0.543874 on 1 procs for 435 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.57413223 -410.574331085 -410.574331085 Force two-norm initial, final = 0.463092 4.53838e-07 Force max component initial, final = 0.340347 2.0232e-07 Final line search alpha, max atom move = 1 2.0232e-07 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47109 | 0.47109 | 0.47109 | 0.0 | 86.62 Neigh | 0.0086138 | 0.0086138 | 0.0086138 | 0.0 | 1.58 Comm | 0.016213 | 0.016213 | 0.016213 | 0.0 | 2.98 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.09 Other | | 0.04738 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22648 ave 22648 max 22648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22648 Ave neighs/atom = 195.241 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894187 -410.56348 -410.56348 36.384808 -428.99755 414.4543 123.69767 -410.56348 0 894200 -410.56368 -410.56368 -1.8364826 -7.6421122 4.9732631 -2.8405988 -410.56368 0 894300 -410.5637 -410.5637 0.81261783 0.020848398 0.26472018 2.1522849 -410.5637 0 894400 -410.5637 -410.5637 0.85228872 0.86341514 0.85701978 0.83643124 -410.5637 0 894500 -410.5637 -410.5637 0.10812682 0.23706944 -0.028458009 0.11576904 -410.5637 0 894600 -410.5637 -410.5637 -0.01303206 0.005925723 0.0033807323 -0.048402635 -410.5637 0 894657 -410.5637 -410.5637 0.035554076 0.020830373 0.036568934 0.04926292 -410.5637 0 Loop time of 0.585416 on 1 procs for 470 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.563479604 -410.563699821 -410.563699821 Force two-norm initial, final = 0.522356 5.79114e-05 Force max component initial, final = 0.366969 4.21385e-05 Final line search alpha, max atom move = 1 4.21385e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50488 | 0.50488 | 0.50488 | 0.0 | 86.24 Neigh | 0.01286 | 0.01286 | 0.01286 | 0.0 | 2.20 Comm | 0.016505 | 0.016505 | 0.016505 | 0.0 | 2.82 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.08 Other | | 0.05057 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22652 ave 22652 max 22652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22652 Ave neighs/atom = 195.276 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 : 894657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894657 -410.53581 -410.53581 78.073593 -462.84654 387.4004 309.66692 -410.53581 0 894700 -410.53636 -410.53636 1.507522 2.502663 0.98960716 1.0302959 -410.53636 0 894800 -410.53639 -410.53639 -0.38088658 -4.1781063 0.088995558 2.946451 -410.53639 0 894900 -410.53639 -410.53639 -2.5956307 0.23654186 -3.9070894 -4.1163446 -410.53639 0 895000 -410.53639 -410.53639 -0.080615753 -0.14192184 -0.058045776 -0.041879643 -410.53639 0 895100 -410.53639 -410.53639 0.010132223 0.0091384178 0.011206036 0.010052214 -410.53639 0 895200 -410.53639 -410.53639 -0.00038292136 -0.00060072199 -0.00013562259 -0.00041241951 -410.53639 0 895300 -410.53639 -410.53639 5.230187e-06 7.3377534e-07 1.1159395e-05 3.7973907e-06 -410.53639 0 895400 -410.53639 -410.53639 1.0429818e-06 -1.3289274e-07 4.0143783e-06 -7.5254016e-07 -410.53639 0 895500 -410.53639 -410.53639 -4.6370355e-09 -1.5223799e-08 1.1381678e-09 1.745245e-10 -410.53639 0 895584 -410.53639 -410.53639 -1.4187136e-09 -7.5603304e-10 1.359439e-09 -4.8595468e-09 -410.53639 0 Loop time of 1.17381 on 1 procs for 927 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.535811936 -410.536386504 -410.536386504 Force two-norm initial, final = 0.585789 4.55324e-12 Force max component initial, final = 0.395933 4.15655e-12 Final line search alpha, max atom move = 1 4.15655e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0169 | 1.0169 | 1.0169 | 0.0 | 86.63 Neigh | 0.020294 | 0.020294 | 0.020294 | 0.0 | 1.73 Comm | 0.032759 | 0.032759 | 0.032759 | 0.0 | 2.79 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.0010097 | 0.0010097 | 0.0010097 | 0.0 | 0.09 Other | | 0.1026 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22892 ave 22892 max 22892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22892 Ave neighs/atom = 197.345 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 : 895584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895584 -410.49834 -410.49834 135.4215 -404.37278 373.87724 436.76005 -410.49834 0 895600 -410.49913 -410.49913 37.952551 31.758377 98.948417 -16.84914 -410.49913 0 895700 -410.49925 -410.49925 0.13194953 -3.2997225 5.100947 -1.4053759 -410.49925 0 895800 -410.49925 -410.49925 -0.1309216 -0.1627497 -0.12687987 -0.10313525 -410.49925 0 895900 -410.49925 -410.49925 0.018025432 0.0082131604 0.028131195 0.017731939 -410.49925 0 896000 -410.49925 -410.49925 0.00023451424 0.0069855743 -0.012968575 0.0066865439 -410.49925 0 896100 -410.49925 -410.49925 -0.00021759141 -0.00027680517 -0.00015205742 -0.00022391164 -410.49925 0 Loop time of 0.642116 on 1 procs for 516 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.498342724 -410.499248005 -410.499248005 Force two-norm initial, final = 0.611024 3.3375e-07 Force max component initial, final = 0.373639 2.3691e-07 Final line search alpha, max atom move = 1 2.3691e-07 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53835 | 0.53835 | 0.53835 | 0.0 | 83.84 Neigh | 0.030918 | 0.030918 | 0.030918 | 0.0 | 4.81 Comm | 0.01878 | 0.01878 | 0.01878 | 0.0 | 2.92 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.09 Other | | 0.05341 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22892 ave 22892 max 22892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22892 Ave neighs/atom = 197.345 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 : 896100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896100 -410.45768 -410.45768 167.01649 -321.07425 350.42735 471.69637 -410.45768 0 896200 -410.45865 -410.45865 2.5612384 1.4724509 4.1781154 2.0331488 -410.45865 0 896300 -410.45866 -410.45866 -0.5092337 -0.73275761 -0.35021618 -0.44472731 -410.45866 0 896400 -410.45866 -410.45866 -0.52742789 -1.0877396 -0.24359573 -0.25094837 -410.45866 0 896500 -410.45866 -410.45866 -0.086013292 -0.28589413 0.060846335 -0.032992082 -410.45866 0 896600 -410.45866 -410.45866 -0.018555789 -0.0095352653 -0.039638571 -0.006493532 -410.45866 0 896700 -410.45866 -410.45866 -0.00049383332 -0.00044581129 -0.00044649106 -0.00058919762 -410.45866 0 896800 -410.45866 -410.45866 -0.00010885315 2.1640264e-06 -0.00019934108 -0.00012938239 -410.45866 0 896900 -410.45866 -410.45866 -3.2757492e-07 -5.1996888e-07 -1.1417997e-07 -3.4857591e-07 -410.45866 0 896917 -410.45866 -410.45866 1.9914905e-08 1.9034566e-08 1.7431726e-08 2.3278421e-08 -410.45866 0 Loop time of 1.02345 on 1 procs for 817 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.457676432 -410.458657098 -410.458657098 Force two-norm initial, final = 0.584847 4.02015e-11 Force max component initial, final = 0.403564 1.99143e-11 Final line search alpha, max atom move = 1 1.99143e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8857 | 0.8857 | 0.8857 | 0.0 | 86.54 Neigh | 0.019288 | 0.019288 | 0.019288 | 0.0 | 1.88 Comm | 0.028718 | 0.028718 | 0.028718 | 0.0 | 2.81 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.08 Other | | 0.0887 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22908 ave 22908 max 22908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22908 Ave neighs/atom = 197.483 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896917 -410.41899 -410.41899 186.03517 -220.81704 317.72845 461.19409 -410.41899 0 897000 -410.41987 -410.41987 -1.741773 -2.806538 -0.213446 -2.2053351 -410.41987 0 897100 -410.41987 -410.41987 0.15288641 -0.0061432446 0.11903509 0.34576738 -410.41987 0 897200 -410.41987 -410.41987 -0.046778339 -0.032746152 -0.022532447 -0.085056418 -410.41987 0 897300 -410.41987 -410.41987 0.0036246654 0.0047008116 0.0026300176 0.0035431669 -410.41987 0 897400 -410.41987 -410.41987 -0.00010395454 -0.00033882007 0.00014876514 -0.00012180869 -410.41987 0 897500 -410.41987 -410.41987 6.9704009e-08 -3.0966624e-07 1.0689171e-07 4.1188656e-07 -410.41987 0 897600 -410.41987 -410.41987 -8.3407382e-08 -8.3127616e-08 -7.6157806e-08 -9.0936722e-08 -410.41987 0 897686 -410.41987 -410.41987 -6.6883095e-09 -7.87807e-09 -1.6391535e-08 4.2046768e-09 -410.41987 0 Loop time of 0.942943 on 1 procs for 769 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.418989843 -410.419871626 -410.419871626 Force two-norm initial, final = 0.527082 1.75837e-11 Force max component initial, final = 0.394621 1.4025e-11 Final line search alpha, max atom move = 1 1.4025e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81435 | 0.81435 | 0.81435 | 0.0 | 86.36 Neigh | 0.020007 | 0.020007 | 0.020007 | 0.0 | 2.12 Comm | 0.026628 | 0.026628 | 0.026628 | 0.0 | 2.82 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.08 Other | | 0.081 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22904 ave 22904 max 22904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22904 Ave neighs/atom = 197.448 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 : 897686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897686 -410.38627 -410.38627 197.47775 -107.57031 280.14971 419.85386 -410.38627 0 897700 -410.38681 -410.38681 -25.216151 -4.0441962 -40.463008 -31.141249 -410.38681 0 897800 -410.38693 -410.38693 -2.8691023 -2.154125 -4.9448985 -1.5082834 -410.38693 0 897900 -410.38693 -410.38693 0.23896942 0.45201896 0.097467121 0.16742218 -410.38693 0 898000 -410.38693 -410.38693 0.14812652 0.1660976 0.18534344 0.092938526 -410.38693 0 898100 -410.38693 -410.38693 -0.022748091 -0.020286143 -0.025982175 -0.021975955 -410.38693 0 898200 -410.38693 -410.38693 0.001566656 -0.00024677229 0.0023926402 0.0025541001 -410.38693 0 898300 -410.38693 -410.38693 -3.5847509e-05 -1.2494668e-05 -0.00018132395 8.627609e-05 -410.38693 0 898400 -410.38693 -410.38693 1.0031163e-05 7.955209e-06 1.2074666e-05 1.0063614e-05 -410.38693 0 898500 -410.38693 -410.38693 -1.3386791e-08 -6.6330731e-09 -2.8697372e-08 -4.8299281e-09 -410.38693 0 898600 -410.38693 -410.38693 -2.9502794e-09 1.1115629e-09 -4.4238834e-09 -5.5385176e-09 -410.38693 0 898646 -410.38693 -410.38693 -4.4105954e-09 -2.8795927e-09 -3.2714737e-09 -7.0807197e-09 -410.38693 0 Loop time of 1.22226 on 1 procs for 960 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.386268489 -410.386930183 -410.386930183 Force two-norm initial, final = 0.451705 7.34793e-12 Force max component initial, final = 0.359294 6.05929e-12 Final line search alpha, max atom move = 1 6.05929e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0564 | 1.0564 | 1.0564 | 0.0 | 86.43 Neigh | 0.022777 | 0.022777 | 0.022777 | 0.0 | 1.86 Comm | 0.034475 | 0.034475 | 0.034475 | 0.0 | 2.82 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.0010259 | 0.0010259 | 0.0010259 | 0.0 | 0.08 Other | | 0.1073 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22884 ave 22884 max 22884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22884 Ave neighs/atom = 197.276 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 : 898646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898646 -410.36241 -410.36241 186.38792 -11.354591 222.9376 347.58075 -410.36241 0 898700 -410.36279 -410.36279 30.810553 41.105236 33.465618 17.860804 -410.36279 0 898800 -410.3628 -410.3628 -2.1335201 -0.53590707 -1.1071659 -4.7574874 -410.3628 0 898900 -410.3628 -410.3628 0.078485942 0.10082525 -0.036961529 0.17159411 -410.3628 0 899000 -410.3628 -410.3628 -0.00025935646 -0.00065062187 0.0017253198 -0.0018527673 -410.3628 0 899100 -410.3628 -410.3628 0.0073594714 0.014183581 0.0051938649 0.002700968 -410.3628 0 899200 -410.3628 -410.3628 0.0037797118 0.0033094483 0.00064060212 0.0073890848 -410.3628 0 899300 -410.3628 -410.3628 0.00074568153 0.0012675457 0.00082719104 0.00014230785 -410.3628 0 899400 -410.3628 -410.3628 1.0805155e-06 1.5283786e-06 2.1352432e-06 -4.2207519e-07 -410.3628 0 899500 -410.3628 -410.3628 -3.1891538e-08 1.094291e-08 -5.8548121e-08 -4.8069402e-08 -410.3628 0 899600 -410.3628 -410.3628 5.1873631e-09 4.4878287e-08 -2.9623075e-08 3.0687721e-10 -410.3628 0 899700 -410.3628 -410.3628 3.7678873e-10 4.3935486e-09 -2.340742e-09 -9.2244047e-10 -410.3628 0 899748 -410.3628 -410.3628 -3.8164277e-09 -7.5850265e-09 1.3457657e-09 -5.2100224e-09 -410.3628 0 Loop time of 1.36553 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 = -410.362408231 -410.362801592 -410.362801592 Force two-norm initial, final = 0.360306 8.06748e-12 Force max component initial, final = 0.297487 6.49309e-12 Final line search alpha, max atom move = 1 6.49309e-12 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1844 | 1.1844 | 1.1844 | 0.0 | 86.74 Neigh | 0.021101 | 0.021101 | 0.021101 | 0.0 | 1.55 Comm | 0.038263 | 0.038263 | 0.038263 | 0.0 | 2.80 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.02 Modify | 0.0011845 | 0.0011845 | 0.0011845 | 0.0 | 0.09 Other | | 0.1203 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22864 ave 22864 max 22864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22864 Ave neighs/atom = 197.103 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 : 899748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899748 -410.34983 -410.34983 167.24507 82.732401 158.40471 260.59809 -410.34983 0 899800 -410.34999 -410.34999 -19.171311 -9.8909636 -22.461924 -25.161045 -410.34999 0 899900 -410.35 -410.35 1.8846767 8.4572602 6.41945 -9.2226803 -410.35 0 900000 -410.35 -410.35 2.0431027 -1.7026841 -0.92991854 8.7619108 -410.35 0 900100 -410.35 -410.35 -0.038063885 0.11779904 -0.089825917 -0.14216478 -410.35 0 900200 -410.35 -410.35 -0.041836887 -0.011961474 -0.063420502 -0.050128685 -410.35 0 900300 -410.35 -410.35 -0.096882113 -0.1293904 -0.090095341 -0.071160597 -410.35 0 900400 -410.35 -410.35 -0.0040508764 -0.0027220195 -0.023866014 0.014435405 -410.35 0 900500 -410.35 -410.35 -0.003637035 0.003041279 -0.014578306 0.00062592203 -410.35 0 900600 -410.35 -410.35 -0.00021600179 0.00050849423 -0.00064334572 -0.00051315388 -410.35 0 900610 -410.35 -410.35 -0.00028308758 -0.00062041283 -0.00079684684 0.00056799694 -410.35 0 Loop time of 1.06396 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 = -410.349831492 -410.350003527 -410.350003527 Force two-norm initial, final = 0.273466 1.02167e-06 Force max component initial, final = 0.22307 6.82163e-07 Final line search alpha, max atom move = 1 6.82163e-07 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91675 | 0.91675 | 0.91675 | 0.0 | 86.16 Neigh | 0.023909 | 0.023909 | 0.023909 | 0.0 | 2.25 Comm | 0.030127 | 0.030127 | 0.030127 | 0.0 | 2.83 Output | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.04 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.09 Other | | 0.09179 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22868 ave 22868 max 22868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22868 Ave neighs/atom = 197.138 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 : 900610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900610 -410.34969 -410.34969 121.00704 141.0693 59.498986 162.45283 -410.34969 0 900700 -410.34974 -410.34974 -1.9018911 -5.6372903 -2.5258214 2.4574384 -410.34974 0 900800 -410.34974 -410.34974 -0.30550146 -0.85961426 0.11300913 -0.16989924 -410.34974 0 900900 -410.34974 -410.34974 -0.24502864 0.068486266 -0.22412394 -0.57944825 -410.34974 0 901000 -410.34974 -410.34974 -0.056851376 -0.18675526 -0.068465362 0.084666493 -410.34974 0 901100 -410.34974 -410.34974 0.02927135 0.037160013 0.035898975 0.014755064 -410.34974 0 901107 -410.34974 -410.34974 -0.023545514 -0.023914711 -0.039263483 -0.0074583483 -410.34974 0 Loop time of 0.62455 on 1 procs for 497 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.34968641 -410.349737289 -410.349737289 Force two-norm initial, final = 0.191896 5.5859e-05 Force max component initial, final = 0.139076 3.36174e-05 Final line search alpha, max atom move = 1 3.36174e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53835 | 0.53835 | 0.53835 | 0.0 | 86.20 Neigh | 0.013763 | 0.013763 | 0.013763 | 0.0 | 2.20 Comm | 0.017333 | 0.017333 | 0.017333 | 0.0 | 2.78 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.09 Other | | 0.05444 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 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 : 901107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901107 -410.36139 -410.36139 72.646068 202.1539 -19.445308 35.229616 -410.36139 0 901200 -410.36145 -410.36145 3.3981658 7.4793683 0.77653385 1.9385952 -410.36145 0 901300 -410.36145 -410.36145 -0.81870275 -0.0032022222 -0.87598096 -1.5769251 -410.36145 0 901400 -410.36145 -410.36145 0.26701197 0.661425 -0.3119218 0.45153272 -410.36145 0 901500 -410.36145 -410.36145 -0.12534215 -0.073846972 -0.13560603 -0.16657345 -410.36145 0 901600 -410.36145 -410.36145 -0.13918884 -0.20454646 -0.10531019 -0.10770985 -410.36145 0 901700 -410.36145 -410.36145 -0.038659255 -0.047514095 -0.039721094 -0.028742576 -410.36145 0 901730 -410.36145 -410.36145 -0.043102948 -0.038098984 -0.059359134 -0.031850728 -410.36145 0 Loop time of 0.75657 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 = -410.361392063 -410.361453988 -410.361453988 Force two-norm initial, final = 0.179687 9.3851e-05 Force max component initial, final = 0.173079 5.08277e-05 Final line search alpha, max atom move = 1 5.08277e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66158 | 0.66158 | 0.66158 | 0.0 | 87.45 Neigh | 0.0068238 | 0.0068238 | 0.0068238 | 0.0 | 0.90 Comm | 0.0208 | 0.0208 | 0.0208 | 0.0 | 2.75 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.09 Other | | 0.06659 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22892 ave 22892 max 22892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22892 Ave neighs/atom = 197.345 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901730 -410.38249 -410.38249 -22.259749 205.23802 -134.65436 -137.3629 -410.38249 0 901800 -410.38273 -410.38273 -0.11510472 0.10983857 3.9675518 -4.4227045 -410.38273 0 901900 -410.38273 -410.38273 0.6315818 1.5408095 0.8110444 -0.45710853 -410.38273 0 902000 -410.38273 -410.38273 0.57385425 1.1951418 0.31663968 0.20978131 -410.38273 0 902100 -410.38273 -410.38273 0.044438935 -0.022541827 -0.17285519 0.32871382 -410.38273 0 902200 -410.38274 -410.38274 0.032279435 -0.10425603 0.24989992 -0.048805579 -410.38274 0 902300 -410.38274 -410.38274 0.00083911885 -0.013610182 0.020324534 -0.0041969954 -410.38274 0 902309 -410.38274 -410.38274 0.12122739 0.12956548 0.13640704 0.097709656 -410.38274 0 Loop time of 0.714534 on 1 procs for 579 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.382485643 -410.382735192 -410.382735192 Force two-norm initial, final = 0.249329 0.000185652 Force max component initial, final = 0.175729 0.000116804 Final line search alpha, max atom move = 1 0.000116804 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62185 | 0.62185 | 0.62185 | 0.0 | 87.03 Neigh | 0.010113 | 0.010113 | 0.010113 | 0.0 | 1.42 Comm | 0.019862 | 0.019862 | 0.019862 | 0.0 | 2.78 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.09 Other | | 0.06195 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22908 ave 22908 max 22908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22908 Ave neighs/atom = 197.483 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 : 902309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902309 -410.40986 -410.40986 -82.661548 243.00828 -212.54049 -278.45243 -410.40986 0 902400 -410.41037 -410.41037 -3.4613454 5.1170861 -1.8003672 -13.700755 -410.41037 0 902500 -410.41037 -410.41037 -1.8540108 0.29623345 -0.10271203 -5.7555537 -410.41037 0 902600 -410.41037 -410.41037 -0.27669602 0.20822223 0.19461546 -1.2329258 -410.41037 0 902700 -410.41037 -410.41037 0.13715856 0.16950049 -0.098696583 0.34067176 -410.41037 0 902800 -410.41037 -410.41037 0.14977959 0.16887708 0.30671183 -0.026250148 -410.41037 0 902900 -410.41037 -410.41037 0.043887996 0.047332009 0.023589627 0.060742352 -410.41037 0 903000 -410.41037 -410.41037 0.11684306 0.16363389 0.093520427 0.093374869 -410.41037 0 903100 -410.41037 -410.41037 0.013617405 -0.022445169 0.042830133 0.020467251 -410.41037 0 903200 -410.41037 -410.41037 0.028464587 0.041543989 0.021849207 0.022000567 -410.41037 0 903300 -410.41037 -410.41037 0.0041410857 0.012413874 0.00197837 -0.0019689872 -410.41037 0 903400 -410.41037 -410.41037 0.00035635484 0.00075088674 0.00054282794 -0.00022465016 -410.41037 0 903500 -410.41037 -410.41037 2.2634868e-05 2.5041821e-05 1.9710297e-05 2.3152487e-05 -410.41037 0 903600 -410.41037 -410.41037 2.665402e-07 5.4643846e-07 -1.9631599e-07 4.4949814e-07 -410.41037 0 903700 -410.41037 -410.41037 4.2427073e-08 7.7229761e-08 8.7242819e-08 -3.7191361e-08 -410.41037 0 903800 -410.41037 -410.41037 -2.1503169e-08 -1.8669225e-08 -1.7960647e-08 -2.7879635e-08 -410.41037 0 903889 -410.41037 -410.41037 -1.0646997e-09 -1.5960757e-09 2.5029047e-10 -1.8483139e-09 -410.41037 0 Loop time of 1.95756 on 1 procs for 1580 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.409859086 -410.410374167 -410.410374167 Force two-norm initial, final = 0.375374 2.74166e-12 Force max component initial, final = 0.238412 1.58264e-12 Final line search alpha, max atom move = 1 1.58264e-12 Iterations, force evaluations = 1580 3160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7022 | 1.7022 | 1.7022 | 0.0 | 86.96 Neigh | 0.025246 | 0.025246 | 0.025246 | 0.0 | 1.29 Comm | 0.054704 | 0.054704 | 0.054704 | 0.0 | 2.79 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.02 Modify | 0.0017924 | 0.0017924 | 0.0017924 | 0.0 | 0.09 Other | | 0.1732 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22908 ave 22908 max 22908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22908 Ave neighs/atom = 197.483 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 : 903889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903889 -410.44025 -410.44025 -101.6937 305.50033 -268.5067 -342.07474 -410.44025 0 903900 -410.44088 -410.44088 -49.73096 -37.452998 -49.287367 -62.452514 -410.44088 0 904000 -410.44097 -410.44097 4.5963816 3.5214368 6.4936918 3.774016 -410.44097 0 904100 -410.44097 -410.44097 -0.71533946 -0.8625668 -0.75849745 -0.52495413 -410.44097 0 904200 -410.44097 -410.44097 0.021693879 -0.11584676 -0.062132264 0.24306066 -410.44097 0 904300 -410.44097 -410.44097 0.023587922 0.040875305 0.013655278 0.016233183 -410.44097 0 904330 -410.44097 -410.44097 0.025762453 0.056171132 0.015811028 0.0053051996 -410.44097 0 Loop time of 0.573628 on 1 procs for 441 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.440253848 -410.440971031 -410.440971031 Force two-norm initial, final = 0.465805 5.64742e-05 Force max component initial, final = 0.292868 4.80746e-05 Final line search alpha, max atom move = 1 4.80746e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46753 | 0.46753 | 0.46753 | 0.0 | 81.50 Neigh | 0.040511 | 0.040511 | 0.040511 | 0.0 | 7.06 Comm | 0.017434 | 0.017434 | 0.017434 | 0.0 | 3.04 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.09 Other | | 0.04753 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22904 ave 22904 max 22904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22904 Ave neighs/atom = 197.448 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 : 904330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904330 -410.47021 -410.47021 -127.65175 318.87785 -312.1427 -389.69041 -410.47021 0 904400 -410.47103 -410.47103 2.7948915 3.866003 0.8967942 3.6218774 -410.47103 0 904500 -410.47104 -410.47104 -0.064244397 0.16146682 -0.094699403 -0.25950061 -410.47104 0 904600 -410.47104 -410.47104 -0.065796789 -0.076100773 -0.03835287 -0.082936723 -410.47104 0 904700 -410.47104 -410.47104 0.01422653 0.0036969847 0.031264483 0.0077181211 -410.47104 0 904708 -410.47104 -410.47104 -0.015859143 -0.032359547 -0.0040234697 -0.011194414 -410.47104 0 Loop time of 0.477106 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 = -410.470209718 -410.4710357 -410.4710357 Force two-norm initial, final = 0.517326 2.96871e-05 Force max component initial, final = 0.333609 2.76916e-05 Final line search alpha, max atom move = 1 2.76916e-05 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40141 | 0.40141 | 0.40141 | 0.0 | 84.13 Neigh | 0.020622 | 0.020622 | 0.020622 | 0.0 | 4.32 Comm | 0.013894 | 0.013894 | 0.013894 | 0.0 | 2.91 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.10 Other | | 0.04064 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22920 ave 22920 max 22920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22920 Ave neighs/atom = 197.586 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 : 904708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904708 -410.49583 -410.49583 -114.85194 337.87251 -327.49447 -354.93385 -410.49583 0 904800 -410.49649 -410.49649 2.3364514 7.9689239 -5.5071432 4.5475736 -410.49649 0 904900 -410.49649 -410.49649 -0.43142162 -0.8839926 -0.33366286 -0.076609404 -410.49649 0 905000 -410.49649 -410.49649 -0.37402326 -0.14517794 -0.77029913 -0.20659273 -410.49649 0 905100 -410.49649 -410.49649 -0.53216209 -0.87763791 -0.15288187 -0.5659665 -410.49649 0 905200 -410.49649 -410.49649 -0.006609403 0.0041039955 -0.0014481266 -0.022484078 -410.49649 0 905300 -410.49649 -410.49649 0.0040760468 0.025923463 -0.0018242954 -0.011871028 -410.49649 0 905400 -410.49649 -410.49649 0.00099670042 0.00037103964 0.001755798 0.00086326362 -410.49649 0 905500 -410.49649 -410.49649 -0.00012870636 -0.00012607071 -0.00012114404 -0.00013890432 -410.49649 0 905600 -410.49649 -410.49649 8.1075862e-10 2.0376682e-08 -6.9657222e-08 5.1712816e-08 -410.49649 0 905700 -410.49649 -410.49649 7.35655e-09 2.6321588e-09 1.2847669e-08 6.5898225e-09 -410.49649 0 905753 -410.49649 -410.49649 -1.1241501e-09 -1.205835e-09 -1.4208477e-09 -7.4576764e-10 -410.49649 0 Loop time of 1.21896 on 1 procs for 1045 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.495832227 -410.496493566 -410.496493566 Force two-norm initial, final = 0.511978 2.5063e-12 Force max component initial, final = 0.303824 1.21643e-12 Final line search alpha, max atom move = 1 1.21643e-12 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0598 | 1.0598 | 1.0598 | 0.0 | 86.94 Neigh | 0.016314 | 0.016314 | 0.016314 | 0.0 | 1.34 Comm | 0.034869 | 0.034869 | 0.034869 | 0.0 | 2.86 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.0011423 | 0.0011423 | 0.0011423 | 0.0 | 0.09 Other | | 0.1066 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22692 ave 22692 max 22692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22692 Ave neighs/atom = 195.621 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 : 905753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905753 -410.51125 -410.51125 -64.325763 372.58057 -359.92332 -205.63454 -410.51125 0 905800 -410.51155 -410.51155 5.7328499 19.561438 5.5655312 -7.92842 -410.51155 0 905900 -410.51156 -410.51156 0.69464007 1.064608 0.72026818 0.29904402 -410.51156 0 906000 -410.51156 -410.51156 0.18864721 0.53332113 0.042518386 -0.0098978937 -410.51156 0 906100 -410.51156 -410.51156 0.078567611 0.16262578 -0.019522943 0.092599995 -410.51156 0 906187 -410.51156 -410.51156 -0.00018846898 0.0012120267 -2.3188895e-05 -0.0017542448 -410.51156 0 Loop time of 0.50489 on 1 procs for 434 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.511248998 -410.511560995 -410.511560995 Force two-norm initial, final = 0.479951 2.01448e-06 Force max component initial, final = 0.318901 1.50158e-06 Final line search alpha, max atom move = 1 1.50158e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43417 | 0.43417 | 0.43417 | 0.0 | 85.99 Neigh | 0.012379 | 0.012379 | 0.012379 | 0.0 | 2.45 Comm | 0.014446 | 0.014446 | 0.014446 | 0.0 | 2.86 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.01 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.09 Other | | 0.04339 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22661 ave 22661 max 22661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22661 Ave neighs/atom = 195.353 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 906187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906187 -410.51028 -410.51028 -7.4019076 322.82117 -358.79275 13.765855 -410.51028 0 906200 -410.51039 -410.51039 6.5064741 -4.7889745 14.236028 10.072369 -410.51039 0 906300 -410.51039 -410.51039 0.72766695 0.031020791 2.5818368 -0.4298568 -410.51039 0 906400 -410.51039 -410.51039 0.1019061 0.22495953 0.049753166 0.03100562 -410.51039 0 906500 -410.51039 -410.51039 -0.014529222 -0.018312054 -0.01938493 -0.0058906811 -410.51039 0 906600 -410.51039 -410.51039 0.0011103349 -0.00014290037 6.5923008e-05 0.0034079822 -410.51039 0 906700 -410.51039 -410.51039 -4.5640512e-06 7.4772204e-05 -0.00011155028 2.3085923e-05 -410.51039 0 906800 -410.51039 -410.51039 -2.5365797e-05 3.5931056e-05 -0.00011301035 9.8190113e-07 -410.51039 0 906801 -410.51039 -410.51039 -1.4289276e-05 8.3922204e-05 4.1458784e-05 -0.00016824882 -410.51039 0 Loop time of 0.717062 on 1 procs for 614 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.510277346 -410.510393572 -410.510393572 Force two-norm initial, final = 0.413697 1.68344e-07 Force max component initial, final = 0.307084 1.43998e-07 Final line search alpha, max atom move = 1 1.43998e-07 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62498 | 0.62498 | 0.62498 | 0.0 | 87.16 Neigh | 0.0086913 | 0.0086913 | 0.0086913 | 0.0 | 1.21 Comm | 0.019933 | 0.019933 | 0.019933 | 0.0 | 2.78 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.09 Other | | 0.06268 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22668 ave 22668 max 22668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22668 Ave neighs/atom = 195.414 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 : 906801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906801 -410.48878 -410.48878 108.79531 341.16173 -317.42787 302.65206 -410.48878 0 906900 -410.48931 -410.48931 -0.25611905 -1.3853088 2.91061 -2.2936583 -410.48931 0 907000 -410.48931 -410.48931 0.26208088 -0.70404401 0.68669886 0.80358779 -410.48931 0 907100 -410.48931 -410.48931 0.11676607 -0.036201172 -0.029972516 0.41647189 -410.48931 0 907200 -410.48931 -410.48931 -0.03337747 -0.083311806 -0.027891312 0.011070708 -410.48931 0 907244 -410.48931 -410.48931 -0.0061190623 -0.0074311333 -0.01185977 0.00093371626 -410.48931 0 Loop time of 0.516077 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 = -410.488776101 -410.489309067 -410.489309067 Force two-norm initial, final = 0.482226 1.70762e-05 Force max component initial, final = 0.291991 1.01542e-05 Final line search alpha, max atom move = 1 1.01542e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44277 | 0.44277 | 0.44277 | 0.0 | 85.80 Neigh | 0.013871 | 0.013871 | 0.013871 | 0.0 | 2.69 Comm | 0.014881 | 0.014881 | 0.014881 | 0.0 | 2.88 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.09 Other | | 0.04401 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22660 ave 22660 max 22660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22660 Ave neighs/atom = 195.345 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 : 907244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907244 -410.4451 -410.4451 198.22794 309.34547 -301.91635 587.25468 -410.4451 0 907300 -410.44668 -410.44668 -91.260107 -138.27526 -126.26997 -9.2350889 -410.44668 0 907400 -410.44678 -410.44678 -12.094974 -9.8555834 -25.220157 -1.2091801 -410.44678 0 907500 -410.44679 -410.44679 -4.0397267 -4.8772196 -7.9103904 0.6684299 -410.44679 0 907600 -410.44679 -410.44679 -1.6930791 -2.2033736 -3.8709445 0.99508082 -410.44679 0 907700 -410.44679 -410.44679 -0.83828248 -1.0922279 -1.9400918 0.51747225 -410.44679 0 907800 -410.44679 -410.44679 -0.98787336 -1.10436 -1.6668916 -0.19236851 -410.44679 0 907900 -410.44679 -410.44679 -0.38652601 -0.44062105 -0.6802396 -0.038717394 -410.44679 0 908000 -410.44679 -410.44679 0.12046119 0.14237359 0.2289402 -0.0099302231 -410.44679 0 908100 -410.44679 -410.44679 0.17236933 0.19972864 0.31325912 0.0041202277 -410.44679 0 908200 -410.44679 -410.44679 -0.83384585 -0.74182633 -0.75802398 -1.0016872 -410.44679 0 908241 -410.44679 -410.44679 -0.005475223 -0.031599761 -0.095201298 0.11037539 -410.44679 0 Loop time of 1.37112 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 = -410.445099936 -410.446788955 -410.446788955 Force two-norm initial, final = 0.643207 0.00012899 Force max component initial, final = 0.50265 9.44648e-05 Final line search alpha, max atom move = 1 9.44648e-05 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0632 | 1.0632 | 1.0632 | 0.0 | 77.54 Neigh | 0.15203 | 0.15203 | 0.15203 | 0.0 | 11.09 Comm | 0.044903 | 0.044903 | 0.044903 | 0.0 | 3.27 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.001086 | 0.001086 | 0.001086 | 0.0 | 0.08 Other | | 0.1097 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22668 ave 22668 max 22668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22668 Ave neighs/atom = 195.414 Neighbor list builds = 280 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908241 -410.38025 -410.38025 253.68152 215.25401 -270.34403 816.13458 -410.38025 0 908300 -410.38348 -410.38348 -36.845234 -40.593183 -30.995695 -38.946822 -410.38348 0 908400 -410.38352 -410.38352 -1.75002 -2.9680316 0.95611411 -3.2381425 -410.38352 0 908500 -410.38352 -410.38352 1.9723349 2.6724102 2.8605554 0.38403909 -410.38352 0 908600 -410.38352 -410.38352 -0.15331765 -0.49050728 0.00030104343 0.030253297 -410.38352 0 908700 -410.38352 -410.38352 -0.028608445 0.010767747 -0.056700465 -0.039892618 -410.38352 0 908800 -410.38352 -410.38352 -0.0041322703 -0.0011099582 -0.0079309043 -0.0033559482 -410.38352 0 908900 -410.38352 -410.38352 -0.0029809081 -0.0059504658 0.0017635262 -0.0047557849 -410.38352 0 908934 -410.38352 -410.38352 -0.0018908975 -0.0033942759 0.00043365682 -0.0027120734 -410.38352 0 Loop time of 0.852459 on 1 procs for 693 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.380245399 -410.383522299 -410.383522299 Force two-norm initial, final = 0.791797 3.82188e-06 Force max component initial, final = 0.698671 2.9062e-06 Final line search alpha, max atom move = 1 2.9062e-06 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72625 | 0.72625 | 0.72625 | 0.0 | 85.20 Neigh | 0.027225 | 0.027225 | 0.027225 | 0.0 | 3.19 Comm | 0.02441 | 0.02441 | 0.02441 | 0.0 | 2.86 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.09 Other | | 0.07365 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22816 ave 22816 max 22816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22816 Ave neighs/atom = 196.69 Neighbor list builds = 49 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908934 -410.29794 -410.29794 301.44911 132.96068 -232.7786 1004.1652 -410.29794 0 909000 -410.30291 -410.30291 -5.9567359 -13.421172 1.9973858 -6.4464214 -410.30291 0 909100 -410.30295 -410.30295 5.2839103 10.742496 10.898211 -5.7889762 -410.30295 0 909200 -410.30295 -410.30295 0.64681839 1.1131941 1.138776 -0.31151493 -410.30295 0 909300 -410.30295 -410.30295 0.81046052 -0.70248394 0.17515866 2.9587068 -410.30295 0 909400 -410.30295 -410.30295 0.37311008 0.38711338 0.80076644 -0.068549575 -410.30295 0 909500 -410.30295 -410.30295 0.013003078 -0.10046014 0.024156949 0.11531242 -410.30295 0 909600 -410.30295 -410.30295 -0.0030290572 -0.0036279326 0.0049925937 -0.010451833 -410.30295 0 909617 -410.30295 -410.30295 0.0068098926 0.014352971 0.0091674127 -0.0030907057 -410.30295 0 Loop time of 0.896484 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 = -410.297941951 -410.302954771 -410.302954771 Force two-norm initial, final = 0.934686 1.65075e-05 Force max component initial, final = 0.859806 1.22929e-05 Final line search alpha, max atom move = 1 1.22929e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7131 | 0.7131 | 0.7131 | 0.0 | 79.54 Neigh | 0.08102 | 0.08102 | 0.08102 | 0.0 | 9.04 Comm | 0.028332 | 0.028332 | 0.028332 | 0.0 | 3.16 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.08 Other | | 0.07317 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22780 ave 22780 max 22780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22780 Ave neighs/atom = 196.379 Neighbor list builds = 136 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 : 909617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909617 -410.20483 -410.20483 329.15752 77.690112 -215.27865 1125.0611 -410.20483 0 909700 -410.21119 -410.21119 17.244744 61.644805 -19.114265 9.2036918 -410.21119 0 909800 -410.21121 -410.21121 0.69867953 1.5617394 1.2664396 -0.73214041 -410.21121 0 909900 -410.21121 -410.21121 -0.33634508 -0.52158095 -0.28896869 -0.1984856 -410.21121 0 910000 -410.21121 -410.21121 0.21353717 -0.34264764 0.35166715 0.63159201 -410.21121 0 910100 -410.21121 -410.21121 0.051178632 0.041403076 0.13175961 -0.01962679 -410.21121 0 910200 -410.21121 -410.21121 0.019053224 -0.010144764 0.047355615 0.019948821 -410.21121 0 910300 -410.21121 -410.21121 0.0047559949 0.0023466288 0.011681895 0.00023946062 -410.21121 0 910400 -410.21121 -410.21121 3.2793767e-07 -6.5546189e-06 -1.042711e-05 1.7965542e-05 -410.21121 0 910500 -410.21121 -410.21121 -9.1161602e-09 1.3504387e-07 1.7744964e-07 -3.3984199e-07 -410.21121 0 910587 -410.21121 -410.21121 -1.9163607e-08 1.5530188e-09 -2.8820384e-08 -3.0223455e-08 -410.21121 0 Loop time of 1.15559 on 1 procs for 970 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.204829578 -410.211206424 -410.211206424 Force two-norm initial, final = 1.03575 3.95861e-11 Force max component initial, final = 0.963548 2.58799e-11 Final line search alpha, max atom move = 1 2.58799e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98128 | 0.98128 | 0.98128 | 0.0 | 84.92 Neigh | 0.041415 | 0.041415 | 0.041415 | 0.0 | 3.58 Comm | 0.033423 | 0.033423 | 0.033423 | 0.0 | 2.89 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.0010636 | 0.0010636 | 0.0010636 | 0.0 | 0.09 Other | | 0.09819 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22784 ave 22784 max 22784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22784 Ave neighs/atom = 196.414 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 : 910587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910587 -410.108 -410.108 287.16874 -78.849724 -212.13777 1152.4937 -410.108 0 910600 -410.11385 -410.11385 41.973362 73.111723 38.800038 14.008325 -410.11385 0 910700 -410.11465 -410.11465 5.6323957 19.57536 -20.14057 17.462397 -410.11465 0 910800 -410.11465 -410.11465 0.7920918 -1.2188118 1.0241323 2.570955 -410.11465 0 910900 -410.11465 -410.11465 -0.03062537 0.54253475 -0.4497042 -0.18470666 -410.11465 0 911000 -410.11465 -410.11465 -0.00020394794 -0.018365857 -0.00052755778 0.018281571 -410.11465 0 911032 -410.11465 -410.11465 0.00045393112 6.9473703e-05 5.8127591e-05 0.0012341921 -410.11465 0 Loop time of 0.552134 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 = -410.107995772 -410.114653055 -410.114653055 Force two-norm initial, final = 1.06171 1.95726e-06 Force max component initial, final = 0.987331 1.05709e-06 Final line search alpha, max atom move = 1 1.05709e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46349 | 0.46349 | 0.46349 | 0.0 | 83.95 Neigh | 0.0253 | 0.0253 | 0.0253 | 0.0 | 4.58 Comm | 0.016153 | 0.016153 | 0.016153 | 0.0 | 2.93 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.02 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.09 Other | | 0.04661 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22764 ave 22764 max 22764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22764 Ave neighs/atom = 196.241 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 : 911032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911032 -410.01135 -410.01135 146.94802 -424.41871 -222.06867 1087.3314 -410.01135 0 911100 -410.01738 -410.01738 -4.2205233 -7.3178485 2.9926843 -8.3364057 -410.01738 0 911200 -410.01742 -410.01742 2.509264 0.19652349 2.2431042 5.0881642 -410.01742 0 911300 -410.01743 -410.01743 0.11999613 0.49944148 0.23807392 -0.37752701 -410.01743 0 911400 -410.01743 -410.01743 -0.037096289 -0.066680267 -0.019212999 -0.0253956 -410.01743 0 911500 -410.01743 -410.01743 0.0045437974 0.0080418066 -0.00077389929 0.0063634849 -410.01743 0 911600 -410.01743 -410.01743 0.00096753762 -0.00045109178 0.002664089 0.00068961559 -410.01743 0 911700 -410.01743 -410.01743 0.0005496658 0.0024337722 -0.00031524545 -0.00046952932 -410.01743 0 911759 -410.01743 -410.01743 -0.00016192213 -0.00016606983 -0.00016138175 -0.00015831482 -410.01743 0 Loop time of 0.863213 on 1 procs for 727 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.011348792 -410.017425584 -410.017425584 Force two-norm initial, final = 1.06902 2.54077e-07 Force max component initial, final = 0.931753 1.42376e-07 Final line search alpha, max atom move = 1 1.42376e-07 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72365 | 0.72365 | 0.72365 | 0.0 | 83.83 Neigh | 0.041121 | 0.041121 | 0.041121 | 0.0 | 4.76 Comm | 0.025671 | 0.025671 | 0.025671 | 0.0 | 2.97 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.08 Other | | 0.0719 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22744 ave 22744 max 22744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22744 Ave neighs/atom = 196.069 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 : 911759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911759 -409.91859 -409.91859 103.71776 -499.64578 -210.13525 1020.9343 -409.91859 0 911800 -409.92376 -409.92376 79.261569 4.217172 157.06947 76.498062 -409.92376 0 911900 -409.924 -409.924 0.32808908 1.4701082 -0.168216 -0.31762499 -409.924 0 912000 -409.924 -409.924 0.26591303 0.73416101 -0.13030778 0.19388587 -409.924 0 912100 -409.924 -409.924 0.060590827 0.05585952 -0.012051753 0.13796471 -409.924 0 912200 -409.924 -409.924 0.00035774826 0.0017863901 -0.00012794472 -0.00058520063 -409.924 0 912250 -409.924 -409.924 0.00040473297 -0.00011083535 0.0011970959 0.00012793837 -409.924 0 Loop time of 0.616571 on 1 procs for 491 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.918585519 -409.923998807 -409.923998807 Force two-norm initial, final = 1.03799 1.28543e-06 Force max component initial, final = 0.875015 1.02613e-06 Final line search alpha, max atom move = 1 1.02613e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51602 | 0.51602 | 0.51602 | 0.0 | 83.69 Neigh | 0.02913 | 0.02913 | 0.02913 | 0.0 | 4.72 Comm | 0.018281 | 0.018281 | 0.018281 | 0.0 | 2.96 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.09 Other | | 0.05249 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22740 ave 22740 max 22740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22740 Ave neighs/atom = 196.034 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 : 912250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912250 -409.92023 -409.92023 0.67214963 -5.8359473 -26.241744 34.09414 -409.92023 0 912300 -409.92024 -409.92024 2.24106 1.780118 3.16195 1.7811121 -409.92024 0 912400 -409.92024 -409.92024 -0.041632218 0.0094842053 -0.11618287 -0.018197992 -409.92024 0 912500 -409.92024 -409.92024 0.014407408 0.020355529 0.017608882 0.0052578128 -409.92024 0 912600 -409.92024 -409.92024 -0.0001158346 -0.00015957197 -7.9355982e-05 -0.00010857584 -409.92024 0 912700 -409.92024 -409.92024 -2.7771027e-09 -5.9374541e-09 4.6294984e-09 -7.0233524e-09 -409.92024 0 912800 -409.92024 -409.92024 3.3300036e-09 3.5088842e-09 2.1029884e-09 4.3781383e-09 -409.92024 0 912868 -409.92024 -409.92024 1.0366062e-08 3.6214804e-09 1.6362956e-08 1.1113749e-08 -409.92024 0 Loop time of 0.744391 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 = -409.920230533 -409.920237841 -409.920237841 Force two-norm initial, final = 0.0388779 1.8832e-11 Force max component initial, final = 0.0292254 1.40265e-11 Final line search alpha, max atom move = 1 1.40265e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65487 | 0.65487 | 0.65487 | 0.0 | 87.97 Neigh | 0.00107 | 0.00107 | 0.00107 | 0.0 | 0.14 Comm | 0.020605 | 0.020605 | 0.020605 | 0.0 | 2.77 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.09 Other | | 0.06704 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22728 ave 22728 max 22728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22728 Ave neighs/atom = 195.931 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 : 912868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912868 -409.82927 -409.82927 94.499429 -475.27759 -186.47265 945.24853 -409.82927 0 912900 -409.83364 -409.83364 -5.7030005 -17.70096 -14.951729 15.543687 -409.83364 0 913000 -409.83384 -409.83384 -1.1124027 2.325561 -0.34865474 -5.3141144 -409.83384 0 913100 -409.83384 -409.83384 -1.0226559 -2.2484179 0.4882762 -1.307826 -409.83384 0 913200 -409.83384 -409.83384 -0.070024394 -0.020364514 -0.045400928 -0.14430774 -409.83384 0 913290 -409.83384 -409.83384 -0.018599655 -0.046924469 0.0090896069 -0.017964104 -409.83384 0 Loop time of 0.528081 on 1 procs for 422 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.829269485 -409.83383988 -409.83383988 Force two-norm initial, final = 0.964829 4.39691e-05 Force max component initial, final = 0.810268 4.02413e-05 Final line search alpha, max atom move = 1 4.02413e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44066 | 0.44066 | 0.44066 | 0.0 | 83.45 Neigh | 0.026637 | 0.026637 | 0.026637 | 0.0 | 5.04 Comm | 0.015646 | 0.015646 | 0.015646 | 0.0 | 2.96 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.09 Other | | 0.04457 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22940 ave 22940 max 22940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22940 Ave neighs/atom = 197.759 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 : 913290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913290 -409.75342 -409.75342 95.309141 -418.97277 -155.58805 860.48824 -409.75342 0 913300 -409.75658 -409.75658 233.39595 135.95593 260.50252 303.72939 -409.75658 0 913400 -409.75703 -409.75703 21.525819 30.167494 23.136779 11.273185 -409.75703 0 913500 -409.75707 -409.75707 1.216897 2.844077 2.7945934 -1.9879793 -409.75707 0 913600 -409.75707 -409.75707 -1.3169273 -3.276447 -2.7769861 2.1026514 -409.75707 0 913700 -409.75707 -409.75707 0.027452228 0.050045731 -0.11641585 0.14872681 -409.75707 0 913800 -409.75707 -409.75707 0.0081013332 0.0055658477 0.013744668 0.0049934837 -409.75707 0 913900 -409.75707 -409.75707 0.0013722963 0.00070211289 0.0017913071 0.001623469 -409.75707 0 914000 -409.75707 -409.75707 0.00086937871 0.00092963116 0.00083778998 0.00084071498 -409.75707 0 914100 -409.75707 -409.75707 -2.1747151e-08 1.1239123e-06 3.2147292e-07 -1.5106267e-06 -409.75707 0 914200 -409.75707 -409.75707 -3.0647251e-08 -3.5105729e-08 -3.2277817e-08 -2.4558208e-08 -409.75707 0 914300 -409.75707 -409.75707 -2.3890615e-09 1.8197938e-10 -5.0716845e-09 -2.2774794e-09 -409.75707 0 914316 -409.75707 -409.75707 -1.4258408e-09 -2.2968914e-09 -2.913671e-10 -1.689264e-09 -409.75707 0 Loop time of 1.39887 on 1 procs for 1026 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.753416471 -409.75706972 -409.75706972 Force two-norm initial, final = 0.87038 2.674e-12 Force max component initial, final = 0.737713 1.96993e-12 Final line search alpha, max atom move = 1 1.96993e-12 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1155 | 1.1155 | 1.1155 | 0.0 | 79.74 Neigh | 0.12451 | 0.12451 | 0.12451 | 0.0 | 8.90 Comm | 0.043684 | 0.043684 | 0.043684 | 0.0 | 3.12 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.02 Modify | 0.0011671 | 0.0011671 | 0.0011671 | 0.0 | 0.08 Other | | 0.1138 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22968 ave 22968 max 22968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22968 Ave neighs/atom = 198 Neighbor list builds = 226 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914316 -409.68859 -409.68859 89.113281 -354.40999 -129.02026 750.7701 -409.68859 0 914400 -409.69127 -409.69127 0.21794421 1.9761541 1.3375074 -2.6598289 -409.69127 0 914500 -409.69129 -409.69129 0.35757301 -1.0138056 0.44880972 1.6377149 -409.69129 0 914600 -409.69129 -409.69129 0.30852504 0.17998958 0.35623423 0.38935129 -409.69129 0 914700 -409.69129 -409.69129 -0.56551959 0.61319184 -1.5956284 -0.71412225 -409.69129 0 914800 -409.69129 -409.69129 0.097788484 0.15933278 -0.10420202 0.2382347 -409.69129 0 914900 -409.69129 -409.69129 0.0014951267 -0.00027106055 0.00049364587 0.0042627949 -409.69129 0 914970 -409.69129 -409.69129 0.0017703009 0.00058076082 0.0016200614 0.0031100805 -409.69129 0 Loop time of 0.788908 on 1 procs for 654 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.688586037 -409.691291047 -409.691291047 Force two-norm initial, final = 0.753854 3.07373e-06 Force max component initial, final = 0.643735 2.66619e-06 Final line search alpha, max atom move = 1 2.66619e-06 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66499 | 0.66499 | 0.66499 | 0.0 | 84.29 Neigh | 0.034451 | 0.034451 | 0.034451 | 0.0 | 4.37 Comm | 0.02294 | 0.02294 | 0.02294 | 0.0 | 2.91 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.09 Other | | 0.06573 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22980 ave 22980 max 22980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22980 Ave neighs/atom = 198.103 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914970 -409.63556 -409.63556 76.903949 -284.91702 -106.41907 622.04794 -409.63556 0 915000 -409.63727 -409.63727 25.317131 4.725554 32.976746 38.249093 -409.63727 0 915100 -409.63739 -409.63739 -2.2170241 -5.0693017 4.6074361 -6.1892067 -409.63739 0 915200 -409.63739 -409.63739 -0.3306917 -0.83378934 0.30400839 -0.46229415 -409.63739 0 915300 -409.63739 -409.63739 -0.039461085 -0.018050979 -0.028565764 -0.071766513 -409.63739 0 915355 -409.63739 -409.63739 0.0006580225 0.0031981599 -0.0029551948 0.0017311024 -409.63739 0 Loop time of 0.494172 on 1 procs for 385 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.635564645 -409.637389073 -409.637389073 Force two-norm initial, final = 0.621122 4.10699e-06 Force max component initial, final = 0.53343 2.74327e-06 Final line search alpha, max atom move = 1 2.74327e-06 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41462 | 0.41462 | 0.41462 | 0.0 | 83.90 Neigh | 0.023149 | 0.023149 | 0.023149 | 0.0 | 4.68 Comm | 0.014426 | 0.014426 | 0.014426 | 0.0 | 2.92 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.08 Other | | 0.04146 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22968 ave 22968 max 22968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22968 Ave neighs/atom = 198 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915355 -409.59484 -409.59484 60.8232 -211.77482 -86.775763 481.02018 -409.59484 0 915400 -409.5959 -409.5959 -8.4591134 -9.9856882 30.832607 -46.224259 -409.5959 0 915500 -409.59592 -409.59592 -0.58469668 -0.58199762 -0.44034966 -0.73174276 -409.59592 0 915600 -409.59592 -409.59592 0.14359841 0.2187334 0.08711004 0.12495178 -409.59592 0 915700 -409.59592 -409.59592 0.010603122 0.0024855647 0.0098051334 0.019518668 -409.59592 0 915800 -409.59592 -409.59592 0.00017763693 9.7666727e-05 0.00011650286 0.0003187412 -409.59592 0 915900 -409.59592 -409.59592 5.0123896e-06 4.781297e-06 7.1620506e-06 3.0938212e-06 -409.59592 0 916000 -409.59592 -409.59592 4.0920144e-07 1.1036615e-06 -1.8262922e-07 3.0657207e-07 -409.59592 0 916084 -409.59592 -409.59592 5.232345e-09 4.0426217e-09 3.3815049e-09 8.2729083e-09 -409.59592 0 Loop time of 0.916572 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 = -409.594840197 -409.595922113 -409.595922113 Force two-norm initial, final = 0.477862 8.8484e-12 Force max component initial, final = 0.412537 7.09431e-12 Final line search alpha, max atom move = 1 7.09431e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78608 | 0.78608 | 0.78608 | 0.0 | 85.76 Neigh | 0.024449 | 0.024449 | 0.024449 | 0.0 | 2.67 Comm | 0.026056 | 0.026056 | 0.026056 | 0.0 | 2.84 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.09 Other | | 0.07904 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22984 ave 22984 max 22984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22984 Ave neighs/atom = 198.138 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 : 916084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916084 -409.56671 -409.56671 42.504744 -136.11435 -69.220142 332.84872 -409.56671 0 916100 -409.56718 -409.56718 -14.368454 -7.7452248 -9.2298039 -26.130332 -409.56718 0 916200 -409.56723 -409.56723 1.1352773 1.2980609 0.23673655 1.8710344 -409.56723 0 916300 -409.56723 -409.56723 0.030041136 0.13445763 -1.2377918 1.1934576 -409.56723 0 916400 -409.56723 -409.56723 -0.054847867 -0.20856594 0.16743691 -0.12341456 -409.56723 0 916451 -409.56723 -409.56723 0.0055816825 0.0075462769 0.0062254908 0.0029732798 -409.56723 0 Loop time of 0.464326 on 1 procs for 367 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.566713265 -409.567232697 -409.567232697 Force two-norm initial, final = 0.328705 1.50355e-05 Force max component initial, final = 0.285485 6.47327e-06 Final line search alpha, max atom move = 1 6.47327e-06 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39197 | 0.39197 | 0.39197 | 0.0 | 84.42 Neigh | 0.019077 | 0.019077 | 0.019077 | 0.0 | 4.11 Comm | 0.013564 | 0.013564 | 0.013564 | 0.0 | 2.92 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.09 Other | | 0.03923 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23156 ave 23156 max 23156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23156 Ave neighs/atom = 199.621 Neighbor list builds = 37 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916451 -409.55137 -409.55137 23.223937 -58.832432 -53.053739 181.55798 -409.55137 0 916500 -409.55152 -409.55152 1.6914825 2.841447 -0.66327046 2.8962709 -409.55152 0 916600 -409.55152 -409.55152 0.35592343 0.30082059 0.50749071 0.25945899 -409.55152 0 916700 -409.55152 -409.55152 -0.038980497 -0.12147738 -0.14808978 0.15262567 -409.55152 0 916800 -409.55152 -409.55152 -0.026057099 -0.050260629 -0.051600624 0.023689956 -409.55152 0 916898 -409.55152 -409.55152 -0.019099199 -0.019101514 -0.0209745 -0.017221584 -409.55152 0 Loop time of 0.53756 on 1 procs for 447 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.551365178 -409.551524774 -409.551524774 Force two-norm initial, final = 0.178177 2.85595e-05 Force max component initial, final = 0.155732 1.79918e-05 Final line search alpha, max atom move = 1 1.79918e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46278 | 0.46278 | 0.46278 | 0.0 | 86.09 Neigh | 0.013515 | 0.013515 | 0.013515 | 0.0 | 2.51 Comm | 0.015022 | 0.015022 | 0.015022 | 0.0 | 2.79 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.09 Other | | 0.04568 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23192 ave 23192 max 23192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23192 Ave neighs/atom = 199.931 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 : 916898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916898 -409.5489 -409.5489 3.9945541 19.310201 -37.708484 30.381945 -409.5489 0 916900 -409.5489 -409.5489 13.301535 12.421051 16.493019 10.990534 -409.5489 0 917000 -409.54891 -409.54891 -0.34968943 0.43159695 -0.25684818 -1.2238171 -409.54891 0 917100 -409.54891 -409.54891 0.1050605 0.18475843 0.087884496 0.042538584 -409.54891 0 917200 -409.54891 -409.54891 0.025452316 0.018196816 0.018294722 0.03986541 -409.54891 0 917300 -409.54891 -409.54891 0.0021577477 0.0015763519 0.0054341395 -0.00053724848 -409.54891 0 917400 -409.54891 -409.54891 0.0037449135 0.001134813 0.002522385 0.0075775425 -409.54891 0 917500 -409.54891 -409.54891 3.0237758e-05 0.00012011184 -8.0095487e-05 5.0696917e-05 -409.54891 0 917600 -409.54891 -409.54891 2.7009549e-05 2.816267e-05 2.754423e-05 2.5321748e-05 -409.54891 0 917700 -409.54891 -409.54891 4.9182743e-09 3.3644376e-08 -1.801849e-08 -8.7106321e-10 -409.54891 0 917800 -409.54891 -409.54891 7.840436e-09 1.799517e-08 -3.0295607e-09 8.5556985e-09 -409.54891 0 917900 -409.54891 -409.54891 7.1087402e-11 6.3112553e-09 -3.7989837e-09 -2.2990093e-09 -409.54891 0 918000 -409.54891 -409.54891 -4.1772575e-09 9.7546527e-10 -6.1690713e-09 -7.3381665e-09 -409.54891 0 918042 -409.54891 -409.54891 -4.4658085e-10 6.0208675e-10 -4.7508531e-10 -1.466744e-09 -409.54891 0 Loop time of 1.36108 on 1 procs for 1144 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.548900418 -409.548912109 -409.548912109 Force two-norm initial, final = 0.0470048 2.00207e-12 Force max component initial, final = 0.0323456 1.25814e-12 Final line search alpha, max atom move = 1 1.25814e-12 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1996 | 1.1996 | 1.1996 | 0.0 | 88.14 Neigh | 0.0045071 | 0.0045071 | 0.0045071 | 0.0 | 0.33 Comm | 0.036931 | 0.036931 | 0.036931 | 0.0 | 2.71 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.02 Modify | 0.0012167 | 0.0012167 | 0.0012167 | 0.0 | 0.09 Other | | 0.1186 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23184 ave 23184 max 23184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23184 Ave neighs/atom = 199.862 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918042 -409.55937 -409.55937 -14.171931 97.831816 -22.553983 -117.79363 -409.55937 0 918100 -409.55944 -409.55944 -4.1754624 -7.5139659 -0.27908572 -4.7333355 -409.55944 0 918200 -409.55944 -409.55944 0.19869834 0.3726605 0.43481652 -0.211382 -409.55944 0 918300 -409.55944 -409.55944 -0.21890902 -0.4745673 -0.54748376 0.365324 -409.55944 0 918400 -409.55944 -409.55944 -0.029238742 0.27635997 0.1517838 -0.51586 -409.55944 0 918500 -409.55944 -409.55944 -0.01396785 -0.01409206 -0.016390582 -0.011420909 -409.55944 0 918600 -409.55944 -409.55944 -0.0054608349 -0.012915658 -0.0074288238 0.0039619771 -409.55944 0 918700 -409.55944 -409.55944 0.0010027194 -0.0026935197 -0.0086457395 0.014347417 -409.55944 0 918800 -409.55944 -409.55944 0.00029429575 0.00083673074 0.00052252852 -0.00047637201 -409.55944 0 918900 -409.55944 -409.55944 -5.1712195e-05 5.5690637e-06 -0.00015403519 -6.6704545e-06 -409.55944 0 918968 -409.55944 -409.55944 -3.84795e-06 -6.3196811e-06 8.9384939e-07 -6.1180183e-06 -409.55944 0 Loop time of 1.14994 on 1 procs for 926 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.559367198 -409.559443146 -409.559443146 Force two-norm initial, final = 0.137569 7.60679e-09 Force max component initial, final = 0.101042 5.42046e-09 Final line search alpha, max atom move = 1 5.42046e-09 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0105 | 1.0105 | 1.0105 | 0.0 | 87.87 Neigh | 0.0065711 | 0.0065711 | 0.0065711 | 0.0 | 0.57 Comm | 0.031402 | 0.031402 | 0.031402 | 0.0 | 2.73 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.0010285 | 0.0010285 | 0.0010285 | 0.0 | 0.09 Other | | 0.1003 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23184 ave 23184 max 23184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23184 Ave neighs/atom = 199.862 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 : 918968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918968 -409.58276 -409.58276 -30.427586 176.21397 -7.1279482 -260.36878 -409.58276 0 919000 -409.58309 -409.58309 -5.8633206 -6.8149956 -0.3539436 -10.421023 -409.58309 0 919100 -409.5831 -409.5831 -0.014866471 1.1472433 2.0397567 -3.2315994 -409.5831 0 919200 -409.58311 -409.58311 -0.15730291 -0.43367601 -0.4489665 0.4107338 -409.58311 0 919300 -409.58311 -409.58311 -1.092136 -1.4614393 -1.5938325 -0.22113608 -409.58311 0 919400 -409.58311 -409.58311 0.01443135 0.018185795 0.0072036742 0.017904581 -409.58311 0 919500 -409.58311 -409.58311 -0.0045366502 -0.0016877685 -0.0055944987 -0.0063276834 -409.58311 0 919600 -409.58311 -409.58311 -3.2374535e-05 -7.9489559e-05 -0.00018885954 0.00017122549 -409.58311 0 919700 -409.58311 -409.58311 3.0755233e-05 2.6654616e-05 3.1284199e-05 3.4326886e-05 -409.58311 0 919740 -409.58311 -409.58311 -1.6839308e-08 -7.3022752e-09 -1.344034e-08 -2.9775308e-08 -409.58311 0 Loop time of 0.97799 on 1 procs for 772 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.582760414 -409.583105416 -409.583105416 Force two-norm initial, final = 0.280458 3.13295e-11 Force max component initial, final = 0.223336 2.55419e-11 Final line search alpha, max atom move = 1 2.55419e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83075 | 0.83075 | 0.83075 | 0.0 | 84.94 Neigh | 0.035504 | 0.035504 | 0.035504 | 0.0 | 3.63 Comm | 0.028111 | 0.028111 | 0.028111 | 0.0 | 2.87 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.08 Other | | 0.08263 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23188 ave 23188 max 23188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23188 Ave neighs/atom = 199.897 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 : 919740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919740 -409.61901 -409.61901 -43.789073 254.08714 9.1413767 -394.59573 -409.61901 0 919800 -409.61978 -409.61978 -14.908097 -5.48735 -7.3551888 -31.881752 -409.61978 0 919900 -409.61981 -409.61981 -4.547722 -0.95649439 0.61124567 -13.297917 -409.61981 0 920000 -409.61981 -409.61981 -1.4447247 -1.2379662 -1.192794 -1.9034138 -409.61981 0 920100 -409.61981 -409.61981 -0.53040202 -0.31941018 -0.51266072 -0.75913516 -409.61981 0 920200 -409.61981 -409.61981 -0.0066354221 -0.0060359841 -0.0094898166 -0.0043804655 -409.61981 0 920300 -409.61981 -409.61981 0.012858904 0.016107274 0.01407664 0.0083927963 -409.61981 0 920400 -409.61981 -409.61981 -2.07827e-05 3.0717164e-05 -3.1984738e-05 -6.1080525e-05 -409.61981 0 920500 -409.61981 -409.61981 -9.7942261e-08 -3.3264879e-07 3.0055334e-07 -2.6173133e-07 -409.61981 0 920600 -409.61981 -409.61981 4.8060587e-09 3.0723189e-09 3.9254991e-09 7.4203583e-09 -409.61981 0 920606 -409.61981 -409.61981 7.5061896e-09 -5.2565358e-08 3.412059e-08 4.0963337e-08 -409.61981 0 Loop time of 1.23487 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 = -409.619006409 -409.619810131 -409.619810131 Force two-norm initial, final = 0.419166 6.51383e-11 Force max component initial, final = 0.338456 4.50765e-11 Final line search alpha, max atom move = 1 4.50765e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95536 | 0.95536 | 0.95536 | 0.0 | 77.37 Neigh | 0.14149 | 0.14149 | 0.14149 | 0.0 | 11.46 Comm | 0.039499 | 0.039499 | 0.039499 | 0.0 | 3.20 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.02 Modify | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 0.08 Other | | 0.09731 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23196 ave 23196 max 23196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23196 Ave neighs/atom = 199.966 Neighbor list builds = 230 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920606 -409.66793 -409.66793 -53.157951 331.09412 26.860059 -517.42803 -409.66793 0 920700 -409.66935 -409.66935 1.2735125 2.3303589 7.0278633 -5.5376848 -409.66935 0 920800 -409.66935 -409.66935 2.9180911 2.2176824 2.5173645 4.0192265 -409.66935 0 920900 -409.66935 -409.66935 0.63284861 0.9099208 1.0220379 -0.033412883 -409.66935 0 921000 -409.66936 -409.66936 0.055291532 0.51752787 0.35156103 -0.70321431 -409.66936 0 921100 -409.66936 -409.66936 -0.0059980789 -0.0077732382 -0.0071916105 -0.0030293881 -409.66936 0 921200 -409.66936 -409.66936 -0.00030430575 -0.00026954059 -0.00038708902 -0.00025628764 -409.66936 0 921300 -409.66936 -409.66936 -1.6933723e-06 -9.9184168e-06 1.1282493e-05 -6.4441935e-06 -409.66936 0 921363 -409.66936 -409.66936 -6.5618451e-08 -4.2850678e-08 -9.7254857e-08 -5.6749819e-08 -409.66936 0 Loop time of 0.999779 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 = -409.667928148 -409.669355145 -409.669355145 Force two-norm initial, final = 0.549474 1.32416e-10 Force max component initial, final = 0.443782 8.34108e-11 Final line search alpha, max atom move = 1 8.34108e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83734 | 0.83734 | 0.83734 | 0.0 | 83.75 Neigh | 0.047969 | 0.047969 | 0.047969 | 0.0 | 4.80 Comm | 0.028812 | 0.028812 | 0.028812 | 0.0 | 2.88 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.08 Other | | 0.08467 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23036 ave 23036 max 23036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23036 Ave neighs/atom = 198.586 Neighbor list builds = 80 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921363 -409.72919 -409.72919 -57.208332 406.89611 46.727513 -625.24862 -409.72919 0 921400 -409.73131 -409.73131 -27.198596 16.520146 -103.17425 5.0583174 -409.73131 0 921500 -409.73136 -409.73136 -0.43687568 -0.49702376 -0.51855292 -0.29505035 -409.73136 0 921600 -409.73136 -409.73136 -0.028239009 -0.32298459 -0.33456706 0.57283462 -409.73136 0 921700 -409.73136 -409.73136 0.250148 0.3714719 0.42072031 -0.041748199 -409.73136 0 921800 -409.73136 -409.73136 0.085174825 0.051538639 0.047730576 0.15625526 -409.73136 0 921871 -409.73136 -409.73136 0.0030896986 0.00636951 0.010936361 -0.0080367749 -409.73136 0 Loop time of 0.64652 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 = -409.729187041 -409.731363096 -409.731363096 Force two-norm initial, final = 0.668318 1.58664e-05 Force max component initial, final = 0.536208 9.37868e-06 Final line search alpha, max atom move = 1 9.37868e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54713 | 0.54713 | 0.54713 | 0.0 | 84.63 Neigh | 0.026221 | 0.026221 | 0.026221 | 0.0 | 4.06 Comm | 0.018466 | 0.018466 | 0.018466 | 0.0 | 2.86 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.09 Other | | 0.05403 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23032 ave 23032 max 23032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23032 Ave neighs/atom = 198.552 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 : 921871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921871 -409.80218 -409.80218 -63.787415 467.85843 68.372045 -727.59272 -409.80218 0 921900 -409.805 -409.805 -22.287694 -81.087829 -30.323542 44.548288 -409.805 0 922000 -409.80517 -409.80517 10.63835 -3.5862623 -13.50239 49.003704 -409.80517 0 922100 -409.80519 -409.80519 5.1330711 5.242803 4.967295 5.1891153 -409.80519 0 922200 -409.80519 -409.80519 -1.9581874 -1.3213772 -1.1460467 -3.4071382 -409.80519 0 922300 -409.80519 -409.80519 -1.7643352 -1.8024893 -1.936962 -1.5535543 -409.80519 0 922400 -409.80519 -409.80519 -0.16445667 -0.01209752 0.055070706 -0.53634319 -409.80519 0 922487 -409.80519 -409.80519 0.00060092281 -0.00072862754 -0.00011172634 0.0026431223 -409.80519 0 Loop time of 0.924699 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 = -409.802179417 -409.805186584 -409.805186584 Force two-norm initial, final = 0.776157 2.68471e-06 Force max component initial, final = 0.62391 2.26697e-06 Final line search alpha, max atom move = 1 2.26697e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67027 | 0.67027 | 0.67027 | 0.0 | 72.48 Neigh | 0.15375 | 0.15375 | 0.15375 | 0.0 | 16.63 Comm | 0.031683 | 0.031683 | 0.031683 | 0.0 | 3.43 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.01 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.07 Other | | 0.06819 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 Neighbor list builds = 273 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922487 -409.88506 -409.88506 -124.41943 435.36084 86.284571 -894.9037 -409.88506 0 922500 -409.88873 -409.88873 -107.41575 -7.9300095 -134.51635 -179.8009 -409.88873 0 922600 -409.88926 -409.88926 -19.071569 -21.664492 -18.900133 -16.650083 -409.88926 0 922700 -409.88926 -409.88926 1.3484075 3.2690895 -5.3382965 6.1144294 -409.88926 0 922800 -409.88926 -409.88926 0.10139148 -0.58073997 -0.502279 1.3871934 -409.88926 0 922900 -409.88926 -409.88926 -0.016690717 0.028352674 -0.006379219 -0.072045606 -409.88926 0 923000 -409.88926 -409.88926 0.00016704282 0.0001912419 0.00013295339 0.00017693316 -409.88926 0 923100 -409.88926 -409.88926 1.4281505e-07 -2.3311418e-07 -1.0486961e-06 1.7102555e-06 -409.88926 0 923198 -409.88926 -409.88926 1.4010579e-08 7.3066545e-09 1.7757927e-08 1.6967154e-08 -409.88926 0 Loop time of 0.90183 on 1 procs for 711 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.885056947 -409.889264417 -409.889264417 Force two-norm initial, final = 0.893182 2.27791e-11 Force max component initial, final = 0.76729 1.52242e-11 Final line search alpha, max atom move = 1 1.52242e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75899 | 0.75899 | 0.75899 | 0.0 | 84.16 Neigh | 0.040229 | 0.040229 | 0.040229 | 0.0 | 4.46 Comm | 0.026055 | 0.026055 | 0.026055 | 0.0 | 2.89 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.08 Other | | 0.07566 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22781 ave 22781 max 22781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22781 Ave neighs/atom = 196.388 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 : 923198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923198 -409.97563 -409.97563 -182.58989 384.89903 108.73061 -1041.3993 -409.97563 0 923200 -409.97604 -409.97604 -149.06651 -204.41133 -206.15497 -36.633229 -409.97604 0 923300 -409.98093 -409.98093 -5.9513782 -3.8583482 -9.1281955 -4.8675909 -409.98093 0 923400 -409.98094 -409.98094 -1.3348224 -3.7012384 -3.6949165 3.3916879 -409.98094 0 923500 -409.98094 -409.98094 -3.8516359 -4.3069427 -4.2673391 -2.9806258 -409.98094 0 923600 -409.98094 -409.98094 -1.0139259 -1.1557041 -1.142753 -0.74332071 -409.98094 0 923700 -409.98094 -409.98094 -0.015353024 -0.029429894 -0.024987056 0.0083578783 -409.98094 0 923800 -409.98094 -409.98094 0.0013303547 -0.0004289979 -0.00071156492 0.0051316271 -409.98094 0 923803 -409.98094 -409.98094 -3.6443837e-05 -0.0066901995 -0.0061579282 0.012738796 -409.98094 0 Loop time of 0.81844 on 1 procs for 605 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.97563346 -409.980941251 -409.980941251 Force two-norm initial, final = 0.996512 1.34484e-05 Force max component initial, final = 0.892744 1.09232e-05 Final line search alpha, max atom move = 1 1.09232e-05 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65544 | 0.65544 | 0.65544 | 0.0 | 80.08 Neigh | 0.071293 | 0.071293 | 0.071293 | 0.0 | 8.71 Comm | 0.025043 | 0.025043 | 0.025043 | 0.0 | 3.06 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.08 Other | | 0.06584 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 Neighbor list builds = 129 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 : 923803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923803 -410.07171 -410.07171 -281.53247 246.5547 129.04989 -1220.202 -410.07171 0 923900 -410.07841 -410.07841 -28.51392 -42.90474 -29.976782 -12.660236 -410.07841 0 924000 -410.07848 -410.07848 -3.7921195 1.2976092 0.54934412 -13.223312 -410.07848 0 924100 -410.07849 -410.07849 -4.1691799 -2.6989642 -2.4874383 -7.3211371 -410.07849 0 924200 -410.07849 -410.07849 0.63767036 0.72896663 0.60412759 0.57991687 -410.07849 0 924300 -410.07849 -410.07849 0.42683452 0.087438928 0.8758543 0.31721034 -410.07849 0 924400 -410.07849 -410.07849 0.038135514 0.10405102 -0.16106667 0.17142219 -410.07849 0 924500 -410.07849 -410.07849 -0.002267079 -0.22195552 0.17633979 0.038814487 -410.07849 0 924600 -410.07849 -410.07849 -0.016288678 -0.012447064 -0.0171973 -0.01922167 -410.07849 0 924700 -410.07849 -410.07849 8.9456172e-05 0.00012068776 6.9114415e-05 7.8566345e-05 -410.07849 0 924776 -410.07849 -410.07849 1.7502781e-06 2.3099333e-06 2.1791062e-06 7.6179493e-07 -410.07849 0 Loop time of 1.30893 on 1 procs for 973 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.071707968 -410.078487864 -410.078487864 Force two-norm initial, final = 1.11502 2.80526e-09 Force max component initial, final = 1.0458 1.9787e-09 Final line search alpha, max atom move = 1 1.9787e-09 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0656 | 1.0656 | 1.0656 | 0.0 | 81.41 Neigh | 0.095578 | 0.095578 | 0.095578 | 0.0 | 7.30 Comm | 0.039451 | 0.039451 | 0.039451 | 0.0 | 3.01 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.02 Modify | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 0.08 Other | | 0.107 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 Neighbor list builds = 168 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 : 924776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924776 -410.17304 -410.17304 -426.79779 -61.181933 126.97613 -1346.1876 -410.17304 0 924800 -410.18014 -410.18014 -65.615759 -169.52243 -54.109654 26.784806 -410.18014 0 924900 -410.18104 -410.18104 -12.966466 -6.5803031 2.1387514 -34.457847 -410.18104 0 925000 -410.18107 -410.18107 -5.5628587 -0.49230592 -3.0460643 -13.150206 -410.18107 0 925100 -410.18107 -410.18107 -12.59245 -8.0167718 -15.56666 -14.193917 -410.18107 0 925200 -410.18107 -410.18107 0.38576081 0.85528627 0.17575357 0.12624258 -410.18107 0 925300 -410.18107 -410.18107 0.25839793 -0.078734574 0.47462261 0.37930575 -410.18107 0 925400 -410.18107 -410.18107 0.15739 -0.057636909 0.62797525 -0.098168345 -410.18107 0 925500 -410.18107 -410.18107 -0.059834515 -0.021887632 -0.18961517 0.031999257 -410.18107 0 925600 -410.18107 -410.18107 -0.054017385 0.021883233 -0.032248457 -0.15168693 -410.18107 0 925700 -410.18107 -410.18107 -0.0021428308 -0.0055864615 0.0032897284 -0.0041317592 -410.18107 0 925800 -410.18107 -410.18107 -0.0026036268 -0.0018636654 -0.0070386961 0.0010914812 -410.18107 0 925854 -410.18107 -410.18107 8.8143418e-06 -0.00025697247 0.0019580981 -0.0016746826 -410.18107 0 Loop time of 1.51139 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 = -410.173042278 -410.181073323 -410.181073323 Force two-norm initial, final = 1.20463 2.23722e-06 Force max component initial, final = 1.15343 1.67688e-06 Final line search alpha, max atom move = 1 1.67688e-06 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1913 | 1.1913 | 1.1913 | 0.0 | 78.82 Neigh | 0.15134 | 0.15134 | 0.15134 | 0.0 | 10.01 Comm | 0.047638 | 0.047638 | 0.047638 | 0.0 | 3.15 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.02 Modify | 0.0011847 | 0.0011847 | 0.0011847 | 0.0 | 0.08 Other | | 0.1197 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 Neighbor list builds = 266 Dangerous builds = 216 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925854 -410.27766 -410.27766 -476.26493 -281.12064 155.01152 -1302.6857 -410.27766 0 925900 -410.2852 -410.2852 30.787621 129.31788 -72.295914 35.340895 -410.2852 0 926000 -410.28551 -410.28551 -2.6553928 -3.9466276 0.38025453 -4.3998054 -410.28551 0 926100 -410.28552 -410.28552 1.572554 -0.99100104 2.7814707 2.9271924 -410.28552 0 926200 -410.28552 -410.28552 -0.46457508 -0.48578666 -0.84006243 -0.06787615 -410.28552 0 926300 -410.28552 -410.28552 0.021354931 0.036338238 0.074421047 -0.046694491 -410.28552 0 926400 -410.28552 -410.28552 0.0014679647 0.0015252564 0.0015837049 0.0012949329 -410.28552 0 926401 -410.28552 -410.28552 -3.6520754e-05 -0.00020926317 0.00011363838 -1.393748e-05 -410.28552 0 Loop time of 0.691886 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 = -410.277658166 -410.285517154 -410.285517154 Force two-norm initial, final = 1.1947 4.00623e-07 Force max component initial, final = 1.11569 1.79155e-07 Final line search alpha, max atom move = 1 1.79155e-07 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58618 | 0.58618 | 0.58618 | 0.0 | 84.72 Neigh | 0.027104 | 0.027104 | 0.027104 | 0.0 | 3.92 Comm | 0.019748 | 0.019748 | 0.019748 | 0.0 | 2.85 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.08 Other | | 0.05814 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22800 ave 22800 max 22800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22800 Ave neighs/atom = 196.552 Neighbor list builds = 45 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 : 926401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926401 -410.37787 -410.37787 -403.18119 -262.0555 214.10175 -1161.5898 -410.37787 0 926500 -410.38423 -410.38423 -18.459501 -40.830133 8.9176586 -23.466028 -410.38423 0 926600 -410.38424 -410.38424 -1.8719784 -2.0874791 -4.8423607 1.3139045 -410.38424 0 926700 -410.38424 -410.38424 0.3546704 0.66724754 0.13356315 0.2632005 -410.38424 0 926800 -410.38424 -410.38424 1.2477001 2.0635286 1.9122499 -0.23267816 -410.38424 0 926900 -410.38424 -410.38424 0.051745736 0.10849565 0.027932036 0.018809523 -410.38424 0 927000 -410.38424 -410.38424 0.025355987 -0.048675958 0.064976815 0.059767105 -410.38424 0 927100 -410.38424 -410.38424 0.021729217 0.026105233 0.011589867 0.02749255 -410.38424 0 927200 -410.38424 -410.38424 3.5885378e-05 0.000271012 0.0006041415 -0.00076749737 -410.38424 0 927300 -410.38424 -410.38424 1.5048096e-07 -1.5458995e-05 7.2475299e-07 1.5185685e-05 -410.38424 0 927400 -410.38424 -410.38424 -8.6235798e-08 -7.6286076e-08 -8.5102927e-08 -9.7318391e-08 -410.38424 0 927500 -410.38424 -410.38424 -1.4677617e-09 -3.9819465e-09 1.4980623e-09 -1.9194009e-09 -410.38424 0 927517 -410.38424 -410.38424 -7.1409579e-09 -1.2336742e-08 -9.075402e-09 -1.0729799e-11 -410.38424 0 Loop time of 1.39594 on 1 procs for 1116 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.377873035 -410.384241295 -410.384241295 Force two-norm initial, final = 1.07823 1.36752e-11 Force max component initial, final = 0.994439 1.05584e-11 Final line search alpha, max atom move = 1 1.05584e-11 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1926 | 1.1926 | 1.1926 | 0.0 | 85.43 Neigh | 0.043924 | 0.043924 | 0.043924 | 0.0 | 3.15 Comm | 0.039517 | 0.039517 | 0.039517 | 0.0 | 2.83 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.02 Modify | 0.0011973 | 0.0011973 | 0.0011973 | 0.0 | 0.09 Other | | 0.1185 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22820 ave 22820 max 22820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22820 Ave neighs/atom = 196.724 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 : 927517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927517 -410.46421 -410.46421 -317.77586 -275.20446 278.81309 -956.93623 -410.46421 0 927600 -410.46862 -410.46862 -3.1292171 6.3184597 -20.057366 4.3512554 -410.46862 0 927700 -410.46864 -410.46864 -0.80311679 -1.5901639 -0.5929842 -0.22620227 -410.46864 0 927800 -410.46864 -410.46864 0.086540665 0.40984738 0.21227272 -0.36249811 -410.46864 0 927900 -410.46864 -410.46864 0.01146842 0.013483376 -0.0011094461 0.022031329 -410.46864 0 927906 -410.46864 -410.46864 0.003745679 0.035179093 -0.0015237369 -0.022418319 -410.46864 0 Loop time of 0.516025 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 = -410.464211431 -410.468643965 -410.468643965 Force two-norm initial, final = 0.920196 3.88816e-05 Force max component initial, final = 0.818983 3.0103e-05 Final line search alpha, max atom move = 1 3.0103e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42901 | 0.42901 | 0.42901 | 0.0 | 83.14 Neigh | 0.027967 | 0.027967 | 0.027967 | 0.0 | 5.42 Comm | 0.015138 | 0.015138 | 0.015138 | 0.0 | 2.93 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.08 Other | | 0.04341 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 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 : 927906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927906 -410.52915 -410.52915 -218.08466 -302.32919 345.70116 -697.62596 -410.52915 0 928000 -410.53158 -410.53158 10.739382 1.107647 -24.983045 56.093543 -410.53158 0 928100 -410.53163 -410.53163 5.4309418 1.282838 -8.0512273 23.061215 -410.53163 0 928200 -410.53165 -410.53165 6.7446486 2.3212558 -10.388915 28.301605 -410.53165 0 928300 -410.53166 -410.53166 -2.5898024 -0.98106722 -1.8234187 -4.9649214 -410.53166 0 928400 -410.53166 -410.53166 -1.6162651 -1.096177 -0.36144592 -3.3911724 -410.53166 0 928500 -410.53166 -410.53166 -0.33898227 -0.21595489 -0.027079388 -0.77391252 -410.53166 0 928600 -410.53166 -410.53166 -0.63889236 -0.40852285 -0.063452861 -1.4447014 -410.53166 0 928700 -410.53166 -410.53166 -0.14868475 -0.19464708 -0.32983803 0.07843087 -410.53166 0 928774 -410.53166 -410.53166 -0.07264712 0.025696511 -0.30009694 0.056459074 -410.53166 0 Loop time of 1.41488 on 1 procs for 868 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.529153321 -410.531657708 -410.531657708 Force two-norm initial, final = 0.73883 0.000264178 Force max component initial, final = 0.596925 0.000256657 Final line search alpha, max atom move = 1 0.000256657 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97142 | 0.97142 | 0.97142 | 0.0 | 68.66 Neigh | 0.29184 | 0.29184 | 0.29184 | 0.0 | 20.63 Comm | 0.050427 | 0.050427 | 0.050427 | 0.0 | 3.56 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.07 Other | | 0.1 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22636 ave 22636 max 22636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22636 Ave neighs/atom = 195.138 Neighbor list builds = 520 Dangerous builds = 475 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928774 -410.56822 -410.56822 -121.98763 -332.603 394.03858 -427.39847 -410.56822 0 928800 -410.56914 -410.56914 -3.3599211 -12.841645 -12.217217 14.979099 -410.56914 0 928900 -410.56922 -410.56922 -2.3493674 -3.0228645 -2.8871764 -1.1380614 -410.56922 0 929000 -410.56923 -410.56923 -1.8974446 0.051449951 -2.9046946 -2.8390891 -410.56923 0 929100 -410.56923 -410.56923 -0.99379007 -1.3986573 -1.2277099 -0.35500297 -410.56923 0 929200 -410.56923 -410.56923 0.031272075 0.041127061 0.039790302 0.012898861 -410.56923 0 929300 -410.56923 -410.56923 0.0013960091 -0.005387432 -0.0027611645 0.012336624 -410.56923 0 929400 -410.56923 -410.56923 0.00030807786 -0.0010043326 0.0015626718 0.00036589438 -410.56923 0 929500 -410.56923 -410.56923 -0.00020198588 -0.00052790795 -0.00092395639 0.00084590672 -410.56923 0 929600 -410.56923 -410.56923 -2.1317936e-05 -2.0455201e-05 -1.3473769e-05 -3.0024839e-05 -410.56923 0 929686 -410.56923 -410.56923 -1.3473021e-08 -1.4636071e-09 8.815272e-09 -4.7770729e-08 -410.56923 0 Loop time of 1.09092 on 1 procs for 912 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.568217842 -410.569226003 -410.569226003 Force two-norm initial, final = 0.584101 6.82478e-11 Force max component initial, final = 0.365645 4.0873e-11 Final line search alpha, max atom move = 1 4.0873e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94048 | 0.94048 | 0.94048 | 0.0 | 86.21 Neigh | 0.026085 | 0.026085 | 0.026085 | 0.0 | 2.39 Comm | 0.03064 | 0.03064 | 0.03064 | 0.0 | 2.81 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.09 Other | | 0.09259 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22636 ave 22636 max 22636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22636 Ave neighs/atom = 195.138 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 : 929686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929686 -410.58119 -410.58119 -32.548595 -354.08141 390.92345 -134.48782 -410.58119 0 929700 -410.5814 -410.5814 -29.537598 -1.8899057 -64.90731 -21.815577 -410.5814 0 929800 -410.58142 -410.58142 0.89725237 1.5168905 0.77446112 0.40040551 -410.58142 0 929900 -410.58142 -410.58142 -0.15295289 -0.21134733 -0.20031797 -0.047193361 -410.58142 0 929968 -410.58142 -410.58142 0.0089303278 -0.002975594 -0.020967935 0.050734512 -410.58142 0 Loop time of 0.331233 on 1 procs for 282 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.581193578 -410.581416932 -410.581416932 Force two-norm initial, final = 0.467459 5.35657e-05 Force max component initial, final = 0.334402 4.34017e-05 Final line search alpha, max atom move = 1 4.34017e-05 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28575 | 0.28575 | 0.28575 | 0.0 | 86.27 Neigh | 0.0078366 | 0.0078366 | 0.0078366 | 0.0 | 2.37 Comm | 0.009378 | 0.009378 | 0.009378 | 0.0 | 2.83 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.08 Other | | 0.02794 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22632 ave 22632 max 22632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22632 Ave neighs/atom = 195.103 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929968 -410.57171 -410.57171 12.963861 -445.78667 381.25829 103.41997 -410.57171 0 930000 -410.5719 -410.5719 15.952497 12.28457 13.674947 21.897975 -410.5719 0 930100 -410.5719 -410.5719 0.14347886 0.29785128 0.089079387 0.043505911 -410.5719 0 930200 -410.5719 -410.5719 0.031559341 -0.13319358 -0.04374488 0.27161649 -410.5719 0 930300 -410.5719 -410.5719 0.0029037034 0.013531353 0.008975402 -0.013795645 -410.5719 0 930400 -410.5719 -410.5719 -0.00040885443 -0.0016183803 0.00088745045 -0.0004956334 -410.5719 0 930483 -410.5719 -410.5719 1.907942e-07 1.1902391e-07 4.9366087e-07 -4.0302161e-08 -410.5719 0 Loop time of 0.656874 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 = -410.571705557 -410.571901882 -410.571901882 Force two-norm initial, final = 0.510466 2.90367e-09 Force max component initial, final = 0.381327 5.48858e-10 Final line search alpha, max atom move = 1 5.48858e-10 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56948 | 0.56948 | 0.56948 | 0.0 | 86.70 Neigh | 0.011144 | 0.011144 | 0.011144 | 0.0 | 1.70 Comm | 0.018208 | 0.018208 | 0.018208 | 0.0 | 2.77 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.09 Other | | 0.05736 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22664 ave 22664 max 22664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22664 Ave neighs/atom = 195.379 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930483 -410.5451 -410.5451 68.685598 -467.52542 389.32299 284.25923 -410.5451 0 930500 -410.54557 -410.54557 -10.971932 -3.8736342 -6.046573 -22.99559 -410.54557 0 930600 -410.54562 -410.54562 -1.6529162 -3.348267 -2.1513209 0.5408393 -410.54562 0 930700 -410.54562 -410.54562 -0.84799701 -0.72687361 -0.75239957 -1.0647178 -410.54562 0 930800 -410.54562 -410.54562 -0.10563615 -0.088212649 -0.24723322 0.018537421 -410.54562 0 930900 -410.54562 -410.54562 -0.00029125702 -0.0043375985 -0.0029530895 0.006416917 -410.54562 0 931000 -410.54562 -410.54562 -0.0011059699 -0.00048313733 -0.0012188659 -0.0016159065 -410.54562 0 931100 -410.54562 -410.54562 -6.508045e-08 2.8458748e-06 -1.0460075e-06 -1.9951086e-06 -410.54562 0 931193 -410.54562 -410.54562 1.4135405e-08 1.9416427e-07 -1.5717466e-07 5.4166035e-09 -410.54562 0 Loop time of 0.87432 on 1 procs for 710 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.545096271 -410.545624571 -410.545624571 Force two-norm initial, final = 0.579433 2.46053e-10 Force max component initial, final = 0.399926 1.66167e-10 Final line search alpha, max atom move = 1 1.66167e-10 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75735 | 0.75735 | 0.75735 | 0.0 | 86.62 Neigh | 0.016632 | 0.016632 | 0.016632 | 0.0 | 1.90 Comm | 0.024416 | 0.024416 | 0.024416 | 0.0 | 2.79 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.08 Other | | 0.07502 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22904 ave 22904 max 22904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22904 Ave neighs/atom = 197.448 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 : 931193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931193 -410.50839 -410.50839 131.19985 -407.31961 380.71358 420.20558 -410.50839 0 931200 -410.50903 -410.50903 45.936486 67.907132 23.004887 46.89744 -410.50903 0 931300 -410.50926 -410.50926 12.120522 18.438494 16.479934 1.4431381 -410.50926 0 931400 -410.50926 -410.50926 -0.71047354 -0.82072798 -0.85256492 -0.45812772 -410.50926 0 931500 -410.50926 -410.50926 -0.31199514 -0.28449361 -0.37057723 -0.28091458 -410.50926 0 931600 -410.50926 -410.50926 -0.086351355 -0.82960711 -0.20486924 0.77542229 -410.50926 0 931700 -410.50926 -410.50926 -0.15001674 -0.30882045 -0.011964019 -0.12926575 -410.50926 0 931800 -410.50926 -410.50926 -0.046604463 -0.095505637 -0.011932203 -0.032375548 -410.50926 0 931900 -410.50926 -410.50926 -0.0061050846 -0.010047203 -0.0016003155 -0.0066677352 -410.50926 0 932000 -410.50926 -410.50926 -4.0418432e-05 -0.00019267079 -0.00011531952 0.00018673501 -410.50926 0 932100 -410.50926 -410.50926 -4.6846324e-05 -3.4700665e-05 -6.3527706e-05 -4.23106e-05 -410.50926 0 932200 -410.50926 -410.50926 -1.6565146e-05 3.0120883e-06 -1.4084006e-05 -3.862352e-05 -410.50926 0 932300 -410.50926 -410.50926 -1.9772843e-06 -1.4274898e-06 -2.5109282e-06 -1.9934348e-06 -410.50926 0 932400 -410.50926 -410.50926 -1.1481274e-08 -5.7242611e-09 -2.7573964e-09 -2.5962164e-08 -410.50926 0 932409 -410.50926 -410.50926 1.9534919e-09 -1.2256609e-09 2.3227813e-09 4.7633552e-09 -410.50926 0 Loop time of 1.50695 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 = -410.508388149 -410.509264321 -410.509264321 Force two-norm initial, final = 0.60651 5.80225e-12 Force max component initial, final = 0.359467 4.07436e-12 Final line search alpha, max atom move = 1 4.07436e-12 Iterations, force evaluations = 1216 2432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3126 | 1.3126 | 1.3126 | 0.0 | 87.10 Neigh | 0.020291 | 0.020291 | 0.020291 | 0.0 | 1.35 Comm | 0.041476 | 0.041476 | 0.041476 | 0.0 | 2.75 Output | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.02 Modify | 0.0013182 | 0.0013182 | 0.0013182 | 0.0 | 0.09 Other | | 0.131 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22908 ave 22908 max 22908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22908 Ave neighs/atom = 197.483 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 : 932409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932409 -410.46828 -410.46828 167.23264 -323.53008 356.08459 469.14342 -410.46828 0 932500 -410.46925 -410.46925 -2.8113551 4.9530955 -11.258882 -2.1282785 -410.46925 0 932600 -410.46925 -410.46925 0.63263812 1.4624653 0.4040043 0.031444783 -410.46925 0 932700 -410.46925 -410.46925 0.045218594 0.021958556 0.095449141 0.018248085 -410.46925 0 932800 -410.46925 -410.46925 0.00037932396 -0.00057620041 0.0033086238 -0.0015944515 -410.46925 0 932894 -410.46925 -410.46925 0.0010781638 0.0045365945 -0.0014245876 0.0001224846 -410.46925 0 Loop time of 0.595619 on 1 procs for 485 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.468279241 -410.469248993 -410.469248993 Force two-norm initial, final = 0.586421 4.19329e-06 Force max component initial, final = 0.401368 3.88278e-06 Final line search alpha, max atom move = 1 3.88278e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50735 | 0.50735 | 0.50735 | 0.0 | 85.18 Neigh | 0.020146 | 0.020146 | 0.020146 | 0.0 | 3.38 Comm | 0.016953 | 0.016953 | 0.016953 | 0.0 | 2.85 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.09 Other | | 0.05052 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22908 ave 22908 max 22908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22908 Ave neighs/atom = 197.483 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 : 932894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932894 -410.43 -410.43 184.48696 -222.5619 321.84567 454.17711 -410.43 0 932900 -410.43061 -410.43061 51.503467 71.501975 6.940031 76.068394 -410.43061 0 933000 -410.43086 -410.43086 -4.5605283 -12.82166 -1.0709681 0.21104298 -410.43086 0 933100 -410.43086 -410.43086 0.92045603 0.43878922 1.257503 1.0650759 -410.43086 0 933200 -410.43086 -410.43086 0.10440941 0.16501891 -0.00063556881 0.14884489 -410.43086 0 933300 -410.43086 -410.43086 -0.017221631 0.00091817368 -0.045128315 -0.0074547505 -410.43086 0 933400 -410.43086 -410.43086 0.025816342 0.0054986064 0.02435707 0.04759335 -410.43086 0 933500 -410.43086 -410.43086 0.0044844191 0.0027746461 0.0082234649 0.0024551463 -410.43086 0 933600 -410.43086 -410.43086 -2.8050737e-05 -2.7349445e-05 -2.7901925e-05 -2.8900842e-05 -410.43086 0 933700 -410.43086 -410.43086 3.1369191e-07 2.5347286e-07 3.6561184e-07 3.2199104e-07 -410.43086 0 933800 -410.43086 -410.43086 2.6808476e-09 1.8842189e-09 4.5946583e-09 1.5636658e-09 -410.43086 0 933883 -410.43086 -410.43086 -1.9816962e-09 -3.4445716e-09 -4.5720187e-09 2.0715018e-09 -410.43086 0 Loop time of 1.22275 on 1 procs for 989 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.429999397 -410.430856906 -410.430856906 Force two-norm initial, final = 0.524595 5.39123e-12 Force max component initial, final = 0.388606 3.91181e-12 Final line search alpha, max atom move = 1 3.91181e-12 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0636 | 1.0636 | 1.0636 | 0.0 | 86.98 Neigh | 0.018081 | 0.018081 | 0.018081 | 0.0 | 1.48 Comm | 0.033777 | 0.033777 | 0.033777 | 0.0 | 2.76 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.02 Modify | 0.0011477 | 0.0011477 | 0.0011477 | 0.0 | 0.09 Other | | 0.1059 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22904 ave 22904 max 22904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22904 Ave neighs/atom = 197.448 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 : 933883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933883 -410.39751 -410.39751 196.00911 -108.7621 282.69535 414.09408 -410.39751 0 933900 -410.39806 -410.39806 -7.6844075 -0.84291522 -15.264206 -6.9461009 -410.39806 0 934000 -410.39815 -410.39815 -8.7308271 -4.4390947 -16.589963 -5.1634235 -410.39815 0 934100 -410.39815 -410.39815 -0.2834746 -0.38970045 0.22465162 -0.68537497 -410.39815 0 934200 -410.39815 -410.39815 -0.2109627 -0.23905794 -0.25722029 -0.13660987 -410.39815 0 934300 -410.39815 -410.39815 -0.042323976 -0.077153887 0.050057877 -0.099875917 -410.39815 0 934323 -410.39815 -410.39815 0.011152178 0.040723233 -0.00048209886 -0.0067846003 -410.39815 0 Loop time of 0.552648 on 1 procs for 440 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.397508404 -410.39815288 -410.39815288 Force two-norm initial, final = 0.448869 3.97257e-05 Force max component initial, final = 0.354354 3.48575e-05 Final line search alpha, max atom move = 1 3.48575e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47158 | 0.47158 | 0.47158 | 0.0 | 85.33 Neigh | 0.017813 | 0.017813 | 0.017813 | 0.0 | 3.22 Comm | 0.015709 | 0.015709 | 0.015709 | 0.0 | 2.84 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.08 Other | | 0.04698 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22868 ave 22868 max 22868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22868 Ave neighs/atom = 197.138 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 : 934323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934323 -410.37362 -410.37362 196.6948 6.5650972 236.48088 347.03842 -410.37362 0 934400 -410.37401 -410.37401 -3.1695367 17.731947 -19.581569 -7.6589879 -410.37401 0 934500 -410.37402 -410.37402 0.87120673 1.0089025 -0.46072778 2.0654455 -410.37402 0 934600 -410.37402 -410.37402 -0.64540902 -0.86174554 0.053701208 -1.1281827 -410.37402 0 934700 -410.37402 -410.37402 0.00054195494 0.016186521 0.026171311 -0.040731968 -410.37402 0 934800 -410.37402 -410.37402 0.0017094086 0.0025226316 0.0022205465 0.00038504767 -410.37402 0 934806 -410.37402 -410.37402 0.0015229147 0.0024172704 0.0019550736 0.00019639997 -410.37402 0 Loop time of 0.602389 on 1 procs for 483 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.373624849 -410.374017678 -410.374017678 Force two-norm initial, final = 0.366102 4.35417e-06 Force max component initial, final = 0.297013 2.06921e-06 Final line search alpha, max atom move = 1 2.06921e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51218 | 0.51218 | 0.51218 | 0.0 | 85.02 Neigh | 0.02127 | 0.02127 | 0.02127 | 0.0 | 3.53 Comm | 0.017134 | 0.017134 | 0.017134 | 0.0 | 2.84 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.10 Other | | 0.05107 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 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 : 934806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934806 -410.36073 -410.36073 155.46457 67.721217 145.19711 253.47539 -410.36073 0 934900 -410.36089 -410.36089 -0.81525786 -4.5707038 0.53712136 1.5878088 -410.36089 0 935000 -410.3609 -410.3609 -0.3875091 -0.49864855 -0.422888 -0.24099076 -410.3609 0 935100 -410.3609 -410.3609 -0.36410232 -0.57745469 -0.2746493 -0.24020296 -410.3609 0 935200 -410.3609 -410.3609 -0.018899245 -0.10219514 0.038755431 0.0067419745 -410.3609 0 935300 -410.3609 -410.3609 0.027241709 0.074932255 -0.034645324 0.041438195 -410.3609 0 935400 -410.3609 -410.3609 0.0038843719 0.0044068627 0.0052669354 0.0019793176 -410.3609 0 935500 -410.3609 -410.3609 0.0038471225 -0.00067846373 0.0098700343 0.0023497971 -410.3609 0 935600 -410.3609 -410.3609 -0.0011136158 -0.00091365777 -0.0012442011 -0.0011829886 -410.3609 0 935700 -410.3609 -410.3609 -5.5353425e-07 4.1012292e-07 -3.4650702e-06 1.3943445e-06 -410.3609 0 935800 -410.3609 -410.3609 -3.4703943e-07 -6.7495158e-07 1.9251062e-06 -2.291273e-06 -410.3609 0 935845 -410.3609 -410.3609 6.5690963e-09 1.8681933e-08 -4.5358508e-10 1.4789407e-09 -410.3609 0 Loop time of 1.3258 on 1 procs for 1039 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.360733221 -410.360895349 -410.360895349 Force two-norm initial, final = 0.259612 3.52244e-11 Force max component initial, final = 0.216968 1.59929e-11 Final line search alpha, max atom move = 1 1.59929e-11 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1439 | 1.1439 | 1.1439 | 0.0 | 86.28 Neigh | 0.026354 | 0.026354 | 0.026354 | 0.0 | 1.99 Comm | 0.037388 | 0.037388 | 0.037388 | 0.0 | 2.82 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.0011711 | 0.0011711 | 0.0011711 | 0.0 | 0.09 Other | | 0.1168 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22868 ave 22868 max 22868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22868 Ave neighs/atom = 197.138 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 : 935845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935845 -410.36079 -410.36079 134.19009 163.7585 74.100974 164.71079 -410.36079 0 935900 -410.36084 -410.36084 -3.0000073 2.7606849 -8.630141 -3.1305658 -410.36084 0 936000 -410.36084 -410.36084 0.66429042 0.056955344 0.25071325 1.6852027 -410.36084 0 936100 -410.36084 -410.36084 0.24106671 0.60702007 0.19376996 -0.077589901 -410.36084 0 936103 -410.36084 -410.36084 0.019744947 0.018101791 0.073596456 -0.032463407 -410.36084 0 Loop time of 0.322211 on 1 procs for 258 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.360792284 -410.360844456 -410.360844456 Force two-norm initial, final = 0.209393 9.16289e-05 Force max component initial, final = 0.141004 6.30114e-05 Final line search alpha, max atom move = 1 6.30114e-05 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27849 | 0.27849 | 0.27849 | 0.0 | 86.43 Neigh | 0.0064094 | 0.0064094 | 0.0064094 | 0.0 | 1.99 Comm | 0.0089741 | 0.0089741 | 0.0089741 | 0.0 | 2.79 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.08 Other | | 0.02801 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936103 -410.3729 -410.3729 73.120152 197.4238 -31.589238 53.525892 -410.3729 0 936200 -410.37296 -410.37296 -0.62047505 -0.10228015 -1.8227386 0.063593636 -410.37296 0 936300 -410.37297 -410.37297 1.1580546 0.091671139 1.2861974 2.0962953 -410.37297 0 936400 -410.37297 -410.37297 -0.020001817 -0.020156626 -0.02467924 -0.015169586 -410.37297 0 936500 -410.37297 -410.37297 0.0045163388 0.0060987429 0.002839965 0.0046103086 -410.37297 0 936600 -410.37297 -410.37297 -0.00027628497 -0.00099335489 -0.00073956504 0.00090406501 -410.37297 0 936693 -410.37297 -410.37297 5.0927346e-07 -5.3860531e-06 6.4999504e-06 4.1392308e-07 -410.37297 0 Loop time of 0.711155 on 1 procs for 590 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.372903992 -410.372965143 -410.372965143 Force two-norm initial, final = 0.180479 7.36141e-09 Force max component initial, final = 0.169025 5.56565e-09 Final line search alpha, max atom move = 1 5.56565e-09 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62235 | 0.62235 | 0.62235 | 0.0 | 87.51 Neigh | 0.0067911 | 0.0067911 | 0.0067911 | 0.0 | 0.95 Comm | 0.019565 | 0.019565 | 0.019565 | 0.0 | 2.75 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.08 Other | | 0.06175 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22892 ave 22892 max 22892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22892 Ave neighs/atom = 197.345 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936693 -410.39383 -410.39383 0.57757622 221.5696 -114.38431 -105.45256 -410.39383 0 936700 -410.39402 -410.39402 6.5480356 4.5493603 -18.363064 33.45781 -410.39402 0 936800 -410.39405 -410.39405 -1.7933226 1.0360951 0.61957123 -7.0356342 -410.39405 0 936900 -410.39406 -410.39406 1.5112043 2.2651826 0.87997692 1.3884533 -410.39406 0 937000 -410.39406 -410.39406 1.1349202 1.8410196 0.97632537 0.58741574 -410.39406 0 937100 -410.39406 -410.39406 0.2311471 0.41807517 0.093053434 0.18231271 -410.39406 0 937200 -410.39406 -410.39406 -0.1119475 -0.10633978 -0.06698428 -0.16251843 -410.39406 0 937300 -410.39406 -410.39406 0.011813335 0.085537256 0.027292074 -0.077389325 -410.39406 0 937325 -410.39406 -410.39406 -0.0086638809 -0.010136424 -0.0099294982 -0.00592572 -410.39406 0 Loop time of 0.800323 on 1 procs for 632 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.393831592 -410.394060637 -410.394060637 Force two-norm initial, final = 0.240083 1.62714e-05 Force max component initial, final = 0.189708 8.67746e-06 Final line search alpha, max atom move = 1 8.67746e-06 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66565 | 0.66565 | 0.66565 | 0.0 | 83.17 Neigh | 0.043949 | 0.043949 | 0.043949 | 0.0 | 5.49 Comm | 0.02369 | 0.02369 | 0.02369 | 0.0 | 2.96 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.08 Other | | 0.06623 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22916 ave 22916 max 22916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22916 Ave neighs/atom = 197.552 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 : 937325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937325 -410.42051 -410.42051 -89.422354 233.4811 -217.57958 -284.16858 -410.42051 0 937400 -410.42103 -410.42103 5.4042643 10.685562 6.0458662 -0.51863481 -410.42103 0 937500 -410.42103 -410.42103 0.095281092 0.21771338 -0.2008115 0.2689414 -410.42103 0 937600 -410.42103 -410.42103 -0.29000862 0.28568443 -0.32256383 -0.83314645 -410.42103 0 937700 -410.42103 -410.42103 -0.016377618 -0.025867742 -0.0056020723 -0.017663039 -410.42103 0 937800 -410.42103 -410.42103 -0.001361766 -0.00090291351 -0.0014010998 -0.0017812846 -410.42103 0 937900 -410.42103 -410.42103 -0.00024792951 -0.00068744168 6.9745902e-05 -0.00012609276 -410.42103 0 938000 -410.42103 -410.42103 3.6634963e-06 -2.0490427e-05 2.037535e-05 1.1105566e-05 -410.42103 0 938068 -410.42103 -410.42103 -6.4546461e-06 -3.5619649e-06 -9.7375557e-06 -6.0644177e-06 -410.42103 0 Loop time of 0.890904 on 1 procs for 743 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.420505224 -410.421033723 -410.421033723 Force two-norm initial, final = 0.376144 1.03006e-08 Force max component initial, final = 0.243305 8.33784e-09 Final line search alpha, max atom move = 1 8.33784e-09 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77116 | 0.77116 | 0.77116 | 0.0 | 86.56 Neigh | 0.016896 | 0.016896 | 0.016896 | 0.0 | 1.90 Comm | 0.025027 | 0.025027 | 0.025027 | 0.0 | 2.81 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.08 Other | | 0.07694 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22916 ave 22916 max 22916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22916 Ave neighs/atom = 197.552 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 : 938068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938068 -410.45008 -410.45008 -121.28033 298.48056 -298.62867 -363.69287 -410.45008 0 938100 -410.45079 -410.45079 16.221994 -67.901703 58.786054 57.781631 -410.45079 0 938200 -410.45084 -410.45084 0.14162945 -0.21717085 -0.066037741 0.70809695 -410.45084 0 938300 -410.45084 -410.45084 -0.22648138 -0.39870913 -0.15870126 -0.12203376 -410.45084 0 938400 -410.45084 -410.45084 -0.13315858 -0.19255057 -0.079650228 -0.12727494 -410.45084 0 938500 -410.45084 -410.45084 0.054781434 -0.34929814 -0.0099308781 0.52357332 -410.45084 0 938600 -410.45084 -410.45084 -0.0050234243 0.024356039 -0.018352369 -0.021073943 -410.45084 0 938700 -410.45084 -410.45084 -1.2809826e-05 -4.0485851e-06 -1.4315298e-05 -2.0065595e-05 -410.45084 0 938800 -410.45084 -410.45084 -2.2124425e-08 -2.8772909e-08 1.4720341e-08 -5.2320709e-08 -410.45084 0 938900 -410.45084 -410.45084 6.5847071e-09 -9.3390513e-09 1.7840713e-08 1.1252459e-08 -410.45084 0 938967 -410.45084 -410.45084 -7.6552589e-10 -8.709974e-10 -2.0881537e-09 6.6257341e-10 -410.45084 0 Loop time of 1.13818 on 1 procs for 899 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.450080948 -410.450836762 -410.450836762 Force two-norm initial, final = 0.487458 7.26153e-12 Force max component initial, final = 0.311372 2.04766e-12 Final line search alpha, max atom move = 1 2.04766e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98106 | 0.98106 | 0.98106 | 0.0 | 86.20 Neigh | 0.024051 | 0.024051 | 0.024051 | 0.0 | 2.11 Comm | 0.032016 | 0.032016 | 0.032016 | 0.0 | 2.81 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.0010116 | 0.0010116 | 0.0010116 | 0.0 | 0.09 Other | | 0.09986 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22904 ave 22904 max 22904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22904 Ave neighs/atom = 197.448 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 : 938967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938967 -410.47933 -410.47933 -136.12358 315.68122 -329.04904 -395.00291 -410.47933 0 939000 -410.4801 -410.4801 -15.763092 -19.934719 0.37578692 -27.730345 -410.4801 0 939100 -410.48015 -410.48015 0.24900989 0.55582785 2.0670021 -1.8758003 -410.48015 0 939200 -410.48015 -410.48015 -1.12979 0.20170964 -0.15709744 -3.4339823 -410.48015 0 939300 -410.48015 -410.48015 -0.032266635 0.034772262 -0.056705565 -0.074866603 -410.48015 0 939400 -410.48015 -410.48015 0.018085185 0.0094973529 0.017873212 0.026884989 -410.48015 0 939500 -410.48015 -410.48015 0.0047453833 0.0054178044 0.0057314295 0.0030869159 -410.48015 0 939600 -410.48015 -410.48015 0.00027661072 0.00049667741 0.00042796009 -9.4805332e-05 -410.48015 0 939700 -410.48015 -410.48015 9.33553e-06 7.5325303e-06 6.9899384e-06 1.3484121e-05 -410.48015 0 939800 -410.48015 -410.48015 -9.0949991e-09 5.4433685e-08 -9.1700568e-08 9.9818855e-09 -410.48015 0 939900 -410.48015 -410.48015 -2.4105003e-10 2.1635877e-09 3.2365753e-09 -6.1233132e-09 -410.48015 0 940000 -410.48015 -410.48015 3.5860277e-09 7.581865e-09 8.06142e-09 -4.8852019e-09 -410.48015 0 940051 -410.48015 -410.48015 1.7428399e-09 3.3758426e-09 1.6632056e-09 1.8947152e-10 -410.48015 0 Loop time of 1.33015 on 1 procs for 1084 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.479330747 -410.48015018 -410.48015018 Force two-norm initial, final = 0.526143 3.53924e-12 Force max component initial, final = 0.338146 2.88875e-12 Final line search alpha, max atom move = 1 2.88875e-12 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.142 | 1.142 | 1.142 | 0.0 | 85.86 Neigh | 0.033672 | 0.033672 | 0.033672 | 0.0 | 2.53 Comm | 0.037877 | 0.037877 | 0.037877 | 0.0 | 2.85 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.02 Modify | 0.0012035 | 0.0012035 | 0.0012035 | 0.0 | 0.09 Other | | 0.1151 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22928 ave 22928 max 22928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22928 Ave neighs/atom = 197.655 Neighbor list builds = 62 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 : 940051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940051 -410.50385 -410.50385 -113.29423 339.57628 -335.49453 -343.96442 -410.50385 0 940100 -410.50446 -410.50446 5.5669576 -1.2697462 4.5489808 13.421638 -410.50446 0 940200 -410.50447 -410.50447 -1.3289376 -4.9138388 0.22938585 0.69764014 -410.50447 0 940300 -410.50448 -410.50448 -0.092010723 2.0776543 -0.094429634 -2.2592568 -410.50448 0 940400 -410.50448 -410.50448 -0.14624549 -0.13858781 -0.11378569 -0.18636298 -410.50448 0 940500 -410.50448 -410.50448 0.00094389042 0.00095547288 0.0036642316 -0.0017880332 -410.50448 0 940600 -410.50448 -410.50448 0.0013898868 0.0001952031 0.00084355095 0.0031309062 -410.50448 0 940606 -410.50448 -410.50448 0.00096055685 0.0003766998 0.00048523899 0.0020197318 -410.50448 0 Loop time of 0.687449 on 1 procs for 555 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.503852159 -410.504475615 -410.504475615 Force two-norm initial, final = 0.510537 3.86389e-06 Force max component initial, final = 0.294423 1.72896e-06 Final line search alpha, max atom move = 1 1.72896e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57605 | 0.57605 | 0.57605 | 0.0 | 83.79 Neigh | 0.032186 | 0.032186 | 0.032186 | 0.0 | 4.68 Comm | 0.020158 | 0.020158 | 0.020158 | 0.0 | 2.93 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.09 Other | | 0.05832 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22684 ave 22684 max 22684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22684 Ave neighs/atom = 195.552 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940606 -410.51775 -410.51775 -40.139303 387.39657 -326.866 -180.94848 -410.51775 0 940700 -410.51802 -410.51802 3.5015803 0.70979492 7.2471915 2.5477545 -410.51802 0 940800 -410.51802 -410.51802 0.12994486 0.78728585 -0.23508221 -0.16236907 -410.51802 0 940900 -410.51802 -410.51802 -0.84348511 -1.1301601 -0.80364041 -0.59665483 -410.51802 0 941000 -410.51802 -410.51802 0.10520031 -0.04616377 0.15645173 0.20531298 -410.51802 0 941100 -410.51802 -410.51802 0.023804741 0.049190167 0.027789209 -0.005565153 -410.51802 0 941200 -410.51802 -410.51802 0.0040361829 0.007510815 -0.0001467866 0.0047445203 -410.51802 0 941300 -410.51802 -410.51802 0.00027462659 0.00018500806 0.00045386393 0.00018500777 -410.51802 0 941400 -410.51802 -410.51802 -3.9271521e-06 -4.5120037e-06 -4.7920512e-06 -2.4774014e-06 -410.51802 0 941500 -410.51802 -410.51802 1.6657626e-09 1.1876321e-08 6.0144366e-10 -7.4804768e-09 -410.51802 0 941566 -410.51802 -410.51802 4.9033404e-09 9.235354e-09 2.8365725e-09 2.6380948e-09 -410.51802 0 Loop time of 1.1284 on 1 procs for 960 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.517754639 -410.518018767 -410.518018767 Force two-norm initial, final = 0.46298 1.00701e-11 Force max component initial, final = 0.33157 7.90149e-12 Final line search alpha, max atom move = 1 7.90149e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9884 | 0.9884 | 0.9884 | 0.0 | 87.59 Neigh | 0.0062783 | 0.0062783 | 0.0062783 | 0.0 | 0.56 Comm | 0.031483 | 0.031483 | 0.031483 | 0.0 | 2.79 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.0010462 | 0.0010462 | 0.0010462 | 0.0 | 0.09 Other | | 0.101 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22653 ave 22653 max 22653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22653 Ave neighs/atom = 195.284 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941566 -410.51516 -410.51516 14.43303 336.75745 -334.41767 40.959305 -410.51516 0 941600 -410.51527 -410.51527 2.7236823 1.296136 0.15784216 6.7170688 -410.51527 0 941700 -410.51528 -410.51528 1.1681912 0.29387642 2.0710191 1.1396781 -410.51528 0 941800 -410.51528 -410.51528 -0.5079322 -0.58998516 -0.72777544 -0.20603599 -410.51528 0 941900 -410.51528 -410.51528 -1.3170653 -0.78604265 -2.4598994 -0.70525389 -410.51528 0 942000 -410.51528 -410.51528 -0.29287176 -0.57229967 -0.12845926 -0.17785636 -410.51528 0 942100 -410.51528 -410.51528 -0.00079726131 0.026267159 0.0096314809 -0.038290424 -410.51528 0 942200 -410.51528 -410.51528 0.025660572 0.060407037 -0.0085998892 0.025174568 -410.51528 0 942276 -410.51528 -410.51528 -0.0040265086 0.0043716038 -0.015298539 -0.0011525902 -410.51528 0 Loop time of 0.870243 on 1 procs for 710 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.515158096 -410.515277498 -410.515277498 Force two-norm initial, final = 0.408258 1.64996e-05 Force max component initial, final = 0.288219 1.30975e-05 Final line search alpha, max atom move = 1 1.30975e-05 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76063 | 0.76063 | 0.76063 | 0.0 | 87.40 Neigh | 0.0063422 | 0.0063422 | 0.0063422 | 0.0 | 0.73 Comm | 0.024223 | 0.024223 | 0.024223 | 0.0 | 2.78 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.09 Other | | 0.07814 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22656 ave 22656 max 22656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22656 Ave neighs/atom = 195.31 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 : 942276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942276 -410.49177 -410.49177 99.241949 332.47805 -356.34124 321.58903 -410.49177 0 942300 -410.49232 -410.49232 3.5217586 -0.10155706 2.8077567 7.8590761 -410.49232 0 942400 -410.49236 -410.49236 3.0757526 4.7003145 2.3377374 2.189206 -410.49236 0 942500 -410.49237 -410.49237 1.2973076 0.097829679 0.81777499 2.9763183 -410.49237 0 942600 -410.49237 -410.49237 -0.083510363 -0.57482501 0.30403189 0.020262035 -410.49237 0 942700 -410.49237 -410.49237 -0.23077476 -0.039046542 -0.35549445 -0.2977833 -410.49237 0 942800 -410.49237 -410.49237 -0.016022505 -0.014245084 -0.044368455 0.010546023 -410.49237 0 942900 -410.49237 -410.49237 -0.0011941475 -0.0025568209 -0.0016102093 0.00058458765 -410.49237 0 943000 -410.49237 -410.49237 0.00010186258 -0.00031441284 -0.00043304039 0.001053041 -410.49237 0 943100 -410.49237 -410.49237 -1.5340415e-05 -0.00010499629 2.5067457e-05 3.3907592e-05 -410.49237 0 943200 -410.49237 -410.49237 5.1844462e-06 8.3131486e-06 4.8027854e-06 2.4374046e-06 -410.49237 0 943300 -410.49237 -410.49237 1.0259936e-08 -5.6660296e-09 3.9996801e-09 3.2446158e-08 -410.49237 0 943302 -410.49237 -410.49237 -7.1941868e-09 8.8846859e-09 -1.0921338e-08 -1.9545908e-08 -410.49237 0 Loop time of 1.27525 on 1 procs for 1026 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.491770379 -410.492366395 -410.492366395 Force two-norm initial, final = 0.506873 2.37283e-11 Force max component initial, final = 0.304982 1.67271e-11 Final line search alpha, max atom move = 1 1.67271e-11 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1055 | 1.1055 | 1.1055 | 0.0 | 86.69 Neigh | 0.018427 | 0.018427 | 0.018427 | 0.0 | 1.45 Comm | 0.036023 | 0.036023 | 0.036023 | 0.0 | 2.82 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.02 Modify | 0.0011771 | 0.0011771 | 0.0011771 | 0.0 | 0.09 Other | | 0.1139 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22660 ave 22660 max 22660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22660 Ave neighs/atom = 195.345 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 : 943302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943302 -410.44583 -410.44583 196.75534 304.65578 -324.12203 609.73227 -410.44583 0 943400 -410.4476 -410.4476 14.020542 17.168744 25.902862 -1.0099804 -410.4476 0 943500 -410.44764 -410.44764 10.311086 11.534787 18.245879 1.1525903 -410.44764 0 943600 -410.44766 -410.44766 8.5054453 10.804018 18.115119 -3.4028009 -410.44766 0 943700 -410.44766 -410.44766 2.4783213 2.7839035 4.0679586 0.58310173 -410.44766 0 943800 -410.44766 -410.44766 1.6732072 2.1029564 3.4460302 -0.52936488 -410.44766 0 943900 -410.44766 -410.44766 0.91072934 1.2009337 2.057888 -0.52663365 -410.44766 0 944000 -410.44766 -410.44766 0.78702362 0.89271614 1.3231492 0.1452055 -410.44766 0 944100 -410.44766 -410.44766 -0.89956594 -1.1243832 -1.8379226 0.26360797 -410.44766 0 944200 -410.44766 -410.44766 -0.39467497 -0.46797559 -0.72573028 0.0096809496 -410.44766 0 944300 -410.44766 -410.44766 0.058237829 0.045597141 0.033586246 0.095530101 -410.44766 0 944400 -410.44766 -410.44766 -0.071682405 -0.095367125 -0.17737248 0.05769239 -410.44766 0 944500 -410.44766 -410.44766 -0.003833019 -0.0016809087 -0.0065581719 -0.0032599763 -410.44766 0 944600 -410.44766 -410.44766 -0.0014053172 -0.0034161349 0.0013508498 -0.0021506666 -410.44766 0 944700 -410.44766 -410.44766 -0.00023504164 -0.00059142622 4.9073832e-05 -0.00016277254 -410.44766 0 944800 -410.44766 -410.44766 -7.6457973e-07 -1.9363155e-06 -1.2573583e-06 8.9993454e-07 -410.44766 0 944900 -410.44766 -410.44766 -3.4120742e-08 -8.9238123e-08 -3.9922545e-08 2.6798441e-08 -410.44766 0 944934 -410.44766 -410.44766 3.2025143e-08 5.8939537e-08 -1.4104373e-08 5.1240266e-08 -410.44766 0 Loop time of 2.31064 on 1 procs for 1632 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.445830594 -410.447659128 -410.447659128 Force two-norm initial, final = 0.665989 6.84903e-11 Force max component initial, final = 0.521883 5.0449e-11 Final line search alpha, max atom move = 1 5.0449e-11 Iterations, force evaluations = 1632 3264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7533 | 1.7533 | 1.7533 | 0.0 | 75.88 Neigh | 0.29507 | 0.29507 | 0.29507 | 0.0 | 12.77 Comm | 0.076383 | 0.076383 | 0.076383 | 0.0 | 3.31 Output | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.02 Modify | 0.0018306 | 0.0018306 | 0.0018306 | 0.0 | 0.08 Other | | 0.1837 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22676 ave 22676 max 22676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22676 Ave neighs/atom = 195.483 Neighbor list builds = 511 Dangerous builds = 477 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944934 -410.37893 -410.37893 276.08935 223.81885 -256.23752 860.68673 -410.37893 0 945000 -410.38248 -410.38248 8.5954781 19.28849 1.9224239 4.5755208 -410.38248 0 945100 -410.38251 -410.38251 0.31280779 1.0417492 -1.5663407 1.4630149 -410.38251 0 945200 -410.38252 -410.38252 -1.6690374 -3.5581157 -1.1885168 -0.26047967 -410.38252 0 945300 -410.38252 -410.38252 1.0358023 1.1008395 -0.49527108 2.5018385 -410.38252 0 945400 -410.38252 -410.38252 0.026664065 -0.0092019446 0.046922923 0.042271216 -410.38252 0 945500 -410.38252 -410.38252 0.021461676 0.014078978 0.01586238 0.03444367 -410.38252 0 945600 -410.38252 -410.38252 0.0097910733 0.019444541 -0.002970858 0.012899537 -410.38252 0 945700 -410.38252 -410.38252 0.0021924628 -0.0012635483 0.0032731124 0.0045678243 -410.38252 0 945800 -410.38252 -410.38252 0.0022832992 0.00099063528 0.0041040583 0.001755204 -410.38252 0 945900 -410.38252 -410.38252 2.4124985e-05 3.9872847e-05 3.7467866e-05 -4.9657593e-06 -410.38252 0 946000 -410.38252 -410.38252 -1.7323666e-05 -2.0525411e-05 -1.3601418e-05 -1.7844168e-05 -410.38252 0 946087 -410.38252 -410.38252 4.1909309e-08 7.8481646e-08 -3.904395e-08 8.6290231e-08 -410.38252 0 Loop time of 1.38223 on 1 procs for 1153 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.378930978 -410.382515304 -410.382515304 Force two-norm initial, final = 0.826353 1.09242e-10 Force max component initial, final = 0.736804 7.3858e-11 Final line search alpha, max atom move = 1 7.3858e-11 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1935 | 1.1935 | 1.1935 | 0.0 | 86.34 Neigh | 0.027011 | 0.027011 | 0.027011 | 0.0 | 1.95 Comm | 0.039301 | 0.039301 | 0.039301 | 0.0 | 2.84 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.02 Modify | 0.001215 | 0.001215 | 0.001215 | 0.0 | 0.09 Other | | 0.121 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 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 : 946087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946087 -410.29558 -410.29558 318.83129 139.41224 -221.54619 1038.6278 -410.29558 0 946100 -410.30006 -410.30006 -49.435693 -13.080776 28.835708 -164.06201 -410.30006 0 946200 -410.30082 -410.30082 8.1265129 8.9082818 18.198478 -2.7272216 -410.30082 0 946300 -410.30083 -410.30083 0.25248415 -0.021447634 1.0694226 -0.29052255 -410.30083 0 946400 -410.30083 -410.30083 0.22136178 0.44611475 0.012538948 0.20543164 -410.30083 0 946500 -410.30083 -410.30083 0.014363401 -0.021209044 0.047807615 0.016491631 -410.30083 0 946600 -410.30083 -410.30083 0.0030198169 -0.0031012843 0.0042379134 0.0079228215 -410.30083 0 946700 -410.30083 -410.30083 0.0018313511 0.0024868399 0.001748813 0.0012584004 -410.30083 0 946729 -410.30083 -410.30083 -0.00024746973 0.00030439048 -0.00060564341 -0.00044115625 -410.30083 0 Loop time of 0.757667 on 1 procs for 642 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.295581356 -410.300830567 -410.300830567 Force two-norm initial, final = 0.962525 7.68258e-07 Force max component initial, final = 0.889322 5.18789e-07 Final line search alpha, max atom move = 1 5.18789e-07 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64669 | 0.64669 | 0.64669 | 0.0 | 85.35 Neigh | 0.02346 | 0.02346 | 0.02346 | 0.0 | 3.10 Comm | 0.021722 | 0.021722 | 0.021722 | 0.0 | 2.87 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.09 Other | | 0.065 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22792 ave 22792 max 22792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22792 Ave neighs/atom = 196.483 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 : 946729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946729 -410.20173 -410.20173 340.36555 90.287883 -218.15968 1148.9684 -410.20173 0 946800 -410.20811 -410.20811 -26.885059 -39.99266 -32.07897 -8.5835489 -410.20811 0 946900 -410.20818 -410.20818 -21.745703 -28.475507 -28.399949 -8.3616518 -410.20818 0 947000 -410.20819 -410.20819 -2.0356151 -4.1371619 -3.8381009 1.8684174 -410.20819 0 947100 -410.20819 -410.20819 -2.3374336 -2.9987685 1.4575937 -5.4711261 -410.20819 0 947200 -410.20819 -410.20819 0.087464692 0.10488502 0.10620873 0.05130033 -410.20819 0 947300 -410.20819 -410.20819 -0.0042371717 -0.026217757 0.0997297 -0.086223457 -410.20819 0 947400 -410.20819 -410.20819 0.016914322 0.027377675 -0.0021033546 0.025468647 -410.20819 0 947500 -410.20819 -410.20819 -0.0028325169 -0.0020285988 -0.0035476902 -0.0029212617 -410.20819 0 947600 -410.20819 -410.20819 -3.2255859e-07 -1.7827655e-06 2.0114693e-06 -1.1963796e-06 -410.20819 0 947700 -410.20819 -410.20819 2.0277807e-07 6.5508858e-08 3.9346517e-07 1.4936017e-07 -410.20819 0 947719 -410.20819 -410.20819 -3.947078e-08 -5.7040782e-09 -4.351299e-08 -6.919527e-08 -410.20819 0 Loop time of 1.38589 on 1 procs for 990 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.201727052 -410.208192824 -410.208192824 Force two-norm initial, final = 1.05745 7.42182e-11 Force max component initial, final = 0.984038 5.92514e-11 Final line search alpha, max atom move = 1 5.92514e-11 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0777 | 1.0777 | 1.0777 | 0.0 | 77.77 Neigh | 0.15 | 0.15 | 0.15 | 0.0 | 10.82 Comm | 0.044737 | 0.044737 | 0.044737 | 0.0 | 3.23 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.0010962 | 0.0010962 | 0.0010962 | 0.0 | 0.08 Other | | 0.1121 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 Neighbor list builds = 270 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947719 -410.1037 -410.1037 301.94564 -56.78419 -209.72894 1172.35 -410.1037 0 947800 -410.11051 -410.11051 -9.1957196 -13.757332 0.18032127 -14.010148 -410.11051 0 947900 -410.11058 -410.11058 1.2893501 0.18093606 3.8708796 -0.18376547 -410.11058 0 948000 -410.11058 -410.11058 -0.58190849 -0.35702346 -0.62927062 -0.75943139 -410.11058 0 948100 -410.11059 -410.11059 0.11661939 0.19661555 0.029378975 0.12386365 -410.11059 0 948200 -410.11059 -410.11059 -0.10284615 -0.029391059 -0.35103627 0.071888887 -410.11059 0 948300 -410.11059 -410.11059 0.0033941342 -0.0066322975 -0.0087888357 0.025603536 -410.11059 0 948400 -410.11059 -410.11059 -7.8496859e-05 -5.7738828e-05 -5.1096571e-05 -0.00012665518 -410.11059 0 948500 -410.11059 -410.11059 -9.6427791e-09 -6.9408514e-08 1.7813476e-08 2.2666701e-08 -410.11059 0 948600 -410.11059 -410.11059 -3.0435277e-08 -4.4349099e-08 -1.8644357e-08 -2.8312374e-08 -410.11059 0 948700 -410.11059 -410.11059 9.4885653e-09 1.4025686e-08 -1.6924505e-09 1.613246e-08 -410.11059 0 948763 -410.11059 -410.11059 -1.2605201e-09 -3.5060664e-09 -3.6687116e-09 3.3932177e-09 -410.11059 0 Loop time of 1.27474 on 1 procs for 1044 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.103697212 -410.110585099 -410.110585099 Force two-norm initial, final = 1.07756 5.46864e-12 Force max component initial, final = 1.00435 3.14414e-12 Final line search alpha, max atom move = 1 3.14414e-12 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0811 | 1.0811 | 1.0811 | 0.0 | 84.81 Neigh | 0.044945 | 0.044945 | 0.044945 | 0.0 | 3.53 Comm | 0.037186 | 0.037186 | 0.037186 | 0.0 | 2.92 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.0011268 | 0.0011268 | 0.0011268 | 0.0 | 0.09 Other | | 0.1101 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22764 ave 22764 max 22764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22764 Ave neighs/atom = 196.241 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948763 -410.00648 -410.00648 131.98086 -458.73718 -230.96809 1085.6478 -410.00648 0 948800 -410.01228 -410.01228 -56.883236 -68.365504 30.183921 -132.46813 -410.01228 0 948900 -410.01257 -410.01257 -0.3479869 1.5986466 -2.0520724 -0.59053485 -410.01257 0 949000 -410.01258 -410.01258 0.42598205 0.062810207 0.57041318 0.64472274 -410.01258 0 949100 -410.01258 -410.01258 1.7757357 2.3392836 2.0508538 0.93706965 -410.01258 0 949200 -410.01258 -410.01258 -0.1866131 -0.12403371 -0.26719524 -0.16861035 -410.01258 0 949300 -410.01258 -410.01258 -0.020775485 -0.00058678172 -0.027286788 -0.034452886 -410.01258 0 949400 -410.01258 -410.01258 -0.00048587798 -0.00077452374 -0.00011210714 -0.00057100306 -410.01258 0 949500 -410.01258 -410.01258 -0.0010747461 -0.0012742107 -0.00032739769 -0.00162263 -410.01258 0 949600 -410.01258 -410.01258 -2.8463484e-06 -1.7959622e-06 -8.6438069e-06 1.9007238e-06 -410.01258 0 949700 -410.01258 -410.01258 -4.7385901e-09 -8.4617466e-09 -7.4404307e-09 1.6864069e-09 -410.01258 0 949800 -410.01258 -410.01258 1.1709356e-10 -1.7425999e-09 -2.7919062e-09 4.8857867e-09 -410.01258 0 949900 -410.01258 -410.01258 -9.8144143e-10 -1.1448443e-09 -1.3536034e-09 -4.4587655e-10 -410.01258 0 949932 -410.01258 -410.01258 -4.2161577e-10 2.7925834e-10 -1.3965279e-09 -1.4757777e-10 -410.01258 0 Loop time of 1.45121 on 1 procs for 1169 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.006483937 -410.012584541 -410.012584541 Force two-norm initial, final = 1.07952 1.58478e-12 Force max component initial, final = 0.930333 1.19696e-12 Final line search alpha, max atom move = 1 1.19696e-12 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2235 | 1.2235 | 1.2235 | 0.0 | 84.31 Neigh | 0.056944 | 0.056944 | 0.056944 | 0.0 | 3.92 Comm | 0.042793 | 0.042793 | 0.042793 | 0.0 | 2.95 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.02 Modify | 0.0012071 | 0.0012071 | 0.0012071 | 0.0 | 0.08 Other | | 0.1265 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22724 ave 22724 max 22724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22724 Ave neighs/atom = 195.897 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 : 949932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949932 -409.91339 -409.91339 90.413288 -513.92829 -218.86325 1004.0314 -409.91339 0 950000 -409.91867 -409.91867 -13.783017 -18.957907 -26.516254 4.1251103 -409.91867 0 950100 -409.91873 -409.91873 0.40185151 0.93771319 0.17389023 0.093951099 -409.91873 0 950200 -409.91873 -409.91873 0.068203663 -0.2778251 0.56110634 -0.078670246 -409.91873 0 950300 -409.91873 -409.91873 -0.003232579 0.00061114139 -0.0008948054 -0.0094140728 -409.91873 0 950400 -409.91873 -409.91873 3.6992666e-07 3.9362834e-07 4.3498593e-07 2.8116571e-07 -409.91873 0 950489 -409.91873 -409.91873 1.3419758e-08 3.19721e-08 -4.5130416e-08 5.3417591e-08 -409.91873 0 Loop time of 0.731698 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 = -409.913389865 -409.918727528 -409.918727528 Force two-norm initial, final = 1.03218 6.6669e-11 Force max component initial, final = 0.860542 4.57689e-11 Final line search alpha, max atom move = 1 4.57689e-11 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60763 | 0.60763 | 0.60763 | 0.0 | 83.04 Neigh | 0.038219 | 0.038219 | 0.038219 | 0.0 | 5.22 Comm | 0.022086 | 0.022086 | 0.022086 | 0.0 | 3.02 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.08 Other | | 0.06304 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22720 ave 22720 max 22720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22720 Ave neighs/atom = 195.862 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 : 950489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950489 -409.9188 -409.9188 0.19106253 0.3232439 0.59981744 -0.34987376 -409.9188 0 950500 -409.9188 -409.9188 0.0027813174 0.075807256 -0.050738187 -0.016725116 -409.9188 0 950600 -409.9188 -409.9188 1.9333308e-06 -1.7500809e-05 3.851252e-05 -1.5211718e-05 -409.9188 0 950700 -409.9188 -409.9188 2.3750006e-07 4.6483101e-07 -4.8859271e-08 2.9652843e-07 -409.9188 0 950800 -409.9188 -409.9188 -9.0350503e-09 1.3243359e-08 -2.9924953e-08 -1.0423557e-08 -409.9188 0 950900 -409.9188 -409.9188 1.7255268e-09 8.1740111e-09 -5.2982332e-09 2.3008023e-09 -409.9188 0 950903 -409.9188 -409.9188 4.1180868e-10 5.1749153e-10 1.0459308e-09 -3.2799626e-10 -409.9188 0 Loop time of 0.488723 on 1 procs for 414 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.918798262 -409.918798264 -409.918798264 Force two-norm initial, final = 0.00068579 1.57323e-12 Force max component initial, final = 0.000514165 8.96574e-13 Final line search alpha, max atom move = 1 8.96574e-13 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43127 | 0.43127 | 0.43127 | 0.0 | 88.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013534 | 0.013534 | 0.013534 | 0.0 | 2.77 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.09 Other | | 0.04337 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22728 ave 22728 max 22728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22728 Ave neighs/atom = 195.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950903 -409.828 -409.828 94.5568 -474.43587 -185.89417 944.00044 -409.828 0 951000 -409.83254 -409.83254 -18.538474 -28.930782 -9.7394304 -16.945211 -409.83254 0 951100 -409.83255 -409.83255 -0.17025491 -0.31370133 -0.28345321 0.086389812 -409.83255 0 951200 -409.83255 -409.83255 -1.378771 -0.58027568 -1.4766515 -2.0793859 -409.83255 0 951300 -409.83255 -409.83255 0.0092047771 0.046327336 -0.031468109 0.012755105 -409.83255 0 951328 -409.83255 -409.83255 0.00022439903 0.00080885194 -0.0044795227 0.0043438679 -409.83255 0 Loop time of 0.532736 on 1 procs for 425 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.827995393 -409.832550899 -409.832550899 Force two-norm initial, final = 0.96341 6.57229e-06 Force max component initial, final = 0.8092 3.84029e-06 Final line search alpha, max atom move = 1 3.84029e-06 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44549 | 0.44549 | 0.44549 | 0.0 | 83.62 Neigh | 0.026335 | 0.026335 | 0.026335 | 0.0 | 4.94 Comm | 0.015759 | 0.015759 | 0.015759 | 0.0 | 2.96 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.08 Other | | 0.0446 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22940 ave 22940 max 22940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22940 Ave neighs/atom = 197.759 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 : 951328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951328 -409.75232 -409.75232 95.263217 -417.91689 -155.10231 858.80885 -409.75232 0 951400 -409.75593 -409.75593 12.319686 12.509357 10.009366 14.440337 -409.75593 0 951500 -409.75596 -409.75596 0.51507994 0.85349863 -0.26942297 0.96116414 -409.75596 0 951600 -409.75596 -409.75596 0.29920106 0.43015372 0.24788516 0.21956429 -409.75596 0 951700 -409.75596 -409.75596 0.0028832066 0.36526124 -0.26025462 -0.096356998 -409.75596 0 951767 -409.75596 -409.75596 -0.014373274 -0.039135829 -0.0057464999 0.0017625057 -409.75596 0 Loop time of 0.563596 on 1 procs for 439 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.752320246 -409.755957242 -409.755957242 Force two-norm initial, final = 0.868555 5.23224e-05 Force max component initial, final = 0.736275 3.35649e-05 Final line search alpha, max atom move = 1 3.35649e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47025 | 0.47025 | 0.47025 | 0.0 | 83.44 Neigh | 0.028587 | 0.028587 | 0.028587 | 0.0 | 5.07 Comm | 0.016574 | 0.016574 | 0.016574 | 0.0 | 2.94 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.09 Other | | 0.04761 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22968 ave 22968 max 22968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22968 Ave neighs/atom = 198 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 : 951767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951767 -409.68768 -409.68768 88.922878 -353.34464 -128.60569 748.71897 -409.68768 0 951800 -409.69024 -409.69024 36.688803 33.938152 1.2022825 74.925974 -409.69024 0 951900 -409.69037 -409.69037 4.8000637 11.743385 9.0346493 -6.3778435 -409.69037 0 952000 -409.69037 -409.69037 -0.18421572 0.13544223 1.0262892 -1.7143786 -409.69037 0 952100 -409.69037 -409.69037 -0.36439908 -1.0222506 -0.42263478 0.35168818 -409.69037 0 952200 -409.69037 -409.69037 -0.028493409 -0.015355909 -0.026779815 -0.043344504 -409.69037 0 952300 -409.69037 -409.69037 -0.0012857769 -0.00062110213 -0.0013732537 -0.0018629749 -409.69037 0 952400 -409.69037 -409.69037 -4.9406629e-05 -5.0324761e-05 -3.5780826e-05 -6.21143e-05 -409.69037 0 952435 -409.69037 -409.69037 3.552663e-05 5.6669412e-05 5.7308852e-05 -7.3983746e-06 -409.69037 0 Loop time of 0.821975 on 1 procs for 668 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.687682169 -409.69037221 -409.69037221 Force two-norm initial, final = 0.751744 1.02699e-07 Force max component initial, final = 0.641978 4.91437e-08 Final line search alpha, max atom move = 1 4.91437e-08 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69437 | 0.69437 | 0.69437 | 0.0 | 84.48 Neigh | 0.03297 | 0.03297 | 0.03297 | 0.0 | 4.01 Comm | 0.023929 | 0.023929 | 0.023929 | 0.0 | 2.91 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.09 Other | | 0.06986 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22980 ave 22980 max 22980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22980 Ave neighs/atom = 198.103 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 : 952435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952435 -409.63486 -409.63486 76.647088 -283.73751 -106.06088 619.73965 -409.63486 0 952500 -409.63664 -409.63664 -50.162297 -55.427318 -94.060693 -0.99887837 -409.63664 0 952600 -409.63667 -409.63667 0.12990346 1.670418 -0.63230061 -0.64840702 -409.63667 0 952700 -409.63667 -409.63667 0.068049217 0.06628538 0.1169971 0.02086517 -409.63667 0 952800 -409.63667 -409.63667 0.32719664 0.72159942 -0.18508817 0.44507866 -409.63667 0 952859 -409.63667 -409.63667 0.009878224 -0.0034986418 0.00073931124 0.032394003 -409.63667 0 Loop time of 0.535844 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 = -409.634864155 -409.636674798 -409.636674798 Force two-norm initial, final = 0.618776 3.65747e-05 Force max component initial, final = 0.531452 2.77751e-05 Final line search alpha, max atom move = 1 2.77751e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44604 | 0.44604 | 0.44604 | 0.0 | 83.24 Neigh | 0.028469 | 0.028469 | 0.028469 | 0.0 | 5.31 Comm | 0.01587 | 0.01587 | 0.01587 | 0.0 | 2.96 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.08 Other | | 0.04492 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22992 ave 22992 max 22992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22992 Ave neighs/atom = 198.207 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 : 952859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952859 -409.59435 -409.59435 60.531036 -210.54735 -86.456897 478.59735 -409.59435 0 952900 -409.59539 -409.59539 -2.4372807 11.016944 -6.754212 -11.574574 -409.59539 0 953000 -409.59542 -409.59542 -3.499497 2.6311996 -7.4049809 -5.7247097 -409.59542 0 953100 -409.59542 -409.59542 -1.2921301 -2.9212928 -1.7237712 0.76867373 -409.59542 0 953200 -409.59542 -409.59542 -0.042291889 -0.061634756 -0.055937838 -0.0093030742 -409.59542 0 953300 -409.59542 -409.59542 -0.00053829199 -0.00058885869 -0.00045183364 -0.00057418363 -409.59542 0 953400 -409.59542 -409.59542 9.6622961e-06 6.9496717e-06 1.0146263e-05 1.1890954e-05 -409.59542 0 953500 -409.59542 -409.59542 -6.1808282e-08 -3.2144101e-08 -1.2097866e-07 -3.2302084e-08 -409.59542 0 953600 -409.59542 -409.59542 1.5465433e-09 2.8865517e-09 -2.0499998e-09 3.8030782e-09 -409.59542 0 953623 -409.59542 -409.59542 6.6490394e-10 1.3743392e-10 7.5393291e-10 1.103345e-09 -409.59542 0 Loop time of 0.953269 on 1 procs for 764 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.594348352 -409.595419166 -409.595419166 Force two-norm initial, final = 0.475413 1.47704e-12 Force max component initial, final = 0.41046 9.46159e-13 Final line search alpha, max atom move = 1 9.46159e-13 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80621 | 0.80621 | 0.80621 | 0.0 | 84.57 Neigh | 0.038379 | 0.038379 | 0.038379 | 0.0 | 4.03 Comm | 0.027374 | 0.027374 | 0.027374 | 0.0 | 2.87 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.02 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.09 Other | | 0.08025 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23000 ave 23000 max 23000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23000 Ave neighs/atom = 198.276 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 : 953623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953623 -409.56643 -409.56643 42.180659 -134.84358 -68.936754 330.32231 -409.56643 0 953700 -409.56694 -409.56694 -5.9798498 6.3825142 -16.209155 -8.1129089 -409.56694 0 953800 -409.56694 -409.56694 1.057643 0.90244973 1.1863993 1.0840801 -409.56694 0 953900 -409.56695 -409.56695 -0.023692898 0.16790676 0.41356785 -0.6525533 -409.56695 0 954000 -409.56695 -409.56695 -0.035996998 -0.034626601 -0.037680575 -0.035683817 -409.56695 0 954100 -409.56695 -409.56695 -0.0016917251 -0.0034223665 0.0012122599 -0.0028650687 -409.56695 0 954200 -409.56695 -409.56695 -0.0043933967 -0.0061063013 -0.004968911 -0.0021049778 -409.56695 0 954300 -409.56695 -409.56695 -0.0001035982 -0.00044186922 1.2632785e-05 0.00011844183 -409.56695 0 954400 -409.56695 -409.56695 -1.3964908e-06 -4.9377075e-05 -4.9739558e-05 9.492716e-05 -409.56695 0 954474 -409.56695 -409.56695 -2.831536e-09 1.5665812e-08 -2.5009199e-08 8.4877895e-10 -409.56695 0 Loop time of 1.11495 on 1 procs for 851 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.566433452 -409.566945149 -409.566945149 Force two-norm initial, final = 0.326177 7.47378e-11 Force max component initial, final = 0.283318 2.14518e-11 Final line search alpha, max atom move = 1 2.14518e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96 | 0.96 | 0.96 | 0.0 | 86.10 Neigh | 0.02336 | 0.02336 | 0.02336 | 0.0 | 2.10 Comm | 0.03151 | 0.03151 | 0.03151 | 0.0 | 2.83 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 0.09 Other | | 0.09891 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23152 ave 23152 max 23152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23152 Ave neighs/atom = 199.586 Neighbor list builds = 39 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954474 -409.5513 -409.5513 22.889607 -57.545862 -52.797484 179.01217 -409.5513 0 954500 -409.55144 -409.55144 0.5336236 5.5387968 0.51360245 -4.4515285 -409.55144 0 954600 -409.55145 -409.55145 0.62713433 1.0071939 -0.11836985 0.99257892 -409.55145 0 954700 -409.55145 -409.55145 -0.44883234 1.3031672 -1.4375749 -1.2120892 -409.55145 0 954800 -409.55145 -409.55145 -0.15053758 -0.34930287 -0.39565365 0.29334378 -409.55145 0 954900 -409.55145 -409.55145 -0.19577555 -0.060476467 -0.3857613 -0.14108889 -409.55145 0 955000 -409.55145 -409.55145 -0.0060298604 -0.0066939216 -0.00046835533 -0.010927304 -409.55145 0 955100 -409.55145 -409.55145 -0.00092861639 -0.0029038879 0.0016929071 -0.0015748684 -409.55145 0 955200 -409.55145 -409.55145 -6.9332095e-05 0.0006869232 -0.00085347347 -4.1446019e-05 -409.55145 0 955300 -409.55145 -409.55145 -5.8302439e-08 -3.207794e-08 -1.9552003e-07 5.2690648e-08 -409.55145 0 955354 -409.55145 -409.55145 -3.3218576e-08 9.8112905e-09 -1.7218218e-07 6.2715163e-08 -409.55145 0 Loop time of 1.08063 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 = -409.551299627 -409.55145497 -409.55145497 Force two-norm initial, final = 0.175684 1.58696e-10 Force max component initial, final = 0.153548 1.47697e-10 Final line search alpha, max atom move = 1 1.47697e-10 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94165 | 0.94165 | 0.94165 | 0.0 | 87.14 Neigh | 0.012159 | 0.012159 | 0.012159 | 0.0 | 1.13 Comm | 0.030036 | 0.030036 | 0.030036 | 0.0 | 2.78 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.02 Modify | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.09 Other | | 0.0956 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23192 ave 23192 max 23192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23192 Ave neighs/atom = 199.931 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 : 955354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955354 -409.54905 -409.54905 3.6964781 20.636094 -37.436367 27.889707 -409.54905 0 955400 -409.54906 -409.54906 -0.21452255 -0.064690425 0.0058188592 -0.58469609 -409.54906 0 955500 -409.54906 -409.54906 -0.28092566 -1.137224 0.090914686 0.20353236 -409.54906 0 955600 -409.54906 -409.54906 -0.12138038 0.075637445 0.0094181712 -0.44919675 -409.54906 0 955700 -409.54906 -409.54906 -0.051993002 -0.053708953 -0.073288234 -0.028981818 -409.54906 0 955800 -409.54906 -409.54906 0.0036757208 0.010480519 -0.0054182677 0.0059649108 -409.54906 0 955827 -409.54906 -409.54906 -0.00097821386 -0.00011373434 -0.0020458942 -0.00077501308 -409.54906 0 Loop time of 0.591136 on 1 procs for 473 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.549050179 -409.549061212 -409.549061212 Force two-norm initial, final = 0.0459824 1.99426e-06 Force max component initial, final = 0.0321122 1.75499e-06 Final line search alpha, max atom move = 1 1.75499e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51848 | 0.51848 | 0.51848 | 0.0 | 87.71 Neigh | 0.0031431 | 0.0031431 | 0.0031431 | 0.0 | 0.53 Comm | 0.016347 | 0.016347 | 0.016347 | 0.0 | 2.77 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.09 Other | | 0.05252 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23184 ave 23184 max 23184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23184 Ave neighs/atom = 199.862 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955827 -409.55973 -409.55973 -14.463565 99.142846 -22.307311 -120.22623 -409.55973 0 955900 -409.55981 -409.55981 -0.11714779 0.10770927 2.1196423 -2.5787949 -409.55981 0 956000 -409.55981 -409.55981 -0.16156864 -0.19274524 -0.090365398 -0.20159529 -409.55981 0 956100 -409.55981 -409.55981 -0.0011479597 -0.001251194 -0.00013657069 -0.0020561144 -409.55981 0 956200 -409.55981 -409.55981 2.5751911e-05 0.00063672646 -0.00034032764 -0.00021914308 -409.55981 0 956300 -409.55981 -409.55981 2.2939449e-09 6.5873573e-09 -4.0474894e-08 4.0769371e-08 -409.55981 0 956400 -409.55981 -409.55981 -5.8924928e-09 -5.4464099e-09 -5.6642709e-09 -6.5667976e-09 -409.55981 0 956402 -409.55981 -409.55981 2.1957191e-09 1.6242779e-09 1.3946589e-09 3.5682206e-09 -409.55981 0 Loop time of 0.715943 on 1 procs for 575 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.559732537 -409.559811325 -409.559811325 Force two-norm initial, final = 0.139936 3.91155e-12 Force max component initial, final = 0.103128 3.06085e-12 Final line search alpha, max atom move = 1 3.06085e-12 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62655 | 0.62655 | 0.62655 | 0.0 | 87.51 Neigh | 0.0060141 | 0.0060141 | 0.0060141 | 0.0 | 0.84 Comm | 0.019809 | 0.019809 | 0.019809 | 0.0 | 2.77 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.09 Other | | 0.06281 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23184 ave 23184 max 23184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23184 Ave neighs/atom = 199.862 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956402 -409.58334 -409.58334 -30.676234 177.52249 -6.8726392 -262.67856 -409.58334 0 956500 -409.58369 -409.58369 1.1525416 1.8033349 0.83397416 0.8203157 -409.58369 0 956600 -409.58369 -409.58369 0.12269607 -0.52282163 -0.17904191 1.0699517 -409.58369 0 956700 -409.58369 -409.58369 0.83767845 1.163225 1.3262745 0.023535748 -409.58369 0 956800 -409.58369 -409.58369 0.057592089 -0.0052721251 -0.068326856 0.24637525 -409.58369 0 956900 -409.58369 -409.58369 0.059445445 0.11704022 0.033571117 0.027724998 -409.58369 0 957000 -409.58369 -409.58369 0.079111815 0.10697633 0.079265322 0.051093788 -409.58369 0 957100 -409.58369 -409.58369 0.070737081 0.092798571 0.08701972 0.032392954 -409.58369 0 957200 -409.58369 -409.58369 -0.044221907 -0.047066978 -0.018261824 -0.06733692 -409.58369 0 957288 -409.58369 -409.58369 -5.7595544e-05 0.00014001931 -3.2203881e-05 -0.00028060206 -409.58369 0 Loop time of 1.10448 on 1 procs for 886 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.583340574 -409.58369172 -409.58369172 Force two-norm initial, final = 0.282821 4.26729e-07 Force max component initial, final = 0.225317 2.40707e-07 Final line search alpha, max atom move = 1 2.40707e-07 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95215 | 0.95215 | 0.95215 | 0.0 | 86.21 Neigh | 0.024262 | 0.024262 | 0.024262 | 0.0 | 2.20 Comm | 0.030661 | 0.030661 | 0.030661 | 0.0 | 2.78 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.001044 | 0.001044 | 0.001044 | 0.0 | 0.09 Other | | 0.09615 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23188 ave 23188 max 23188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23188 Ave neighs/atom = 199.897 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 : 957288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957288 -409.6198 -409.6198 -43.978515 255.38701 9.4128159 -396.73537 -409.6198 0 957300 -409.62052 -409.62052 -12.417126 -0.067504452 11.654769 -48.838641 -409.62052 0 957400 -409.6206 -409.6206 -4.8334659 0.061771613 0.017739318 -14.579909 -409.6206 0 957500 -409.62061 -409.62061 -3.7702482 -1.6530739 -1.7938061 -7.8638647 -409.62061 0 957600 -409.62061 -409.62061 -1.06267 -1.480621 -1.6534234 -0.053965672 -409.62061 0 957700 -409.62061 -409.62061 -0.047824048 -0.14095259 0.10421642 -0.10673598 -409.62061 0 957800 -409.62061 -409.62061 0.014063724 0.0066586345 0.02615044 0.0093820961 -409.62061 0 957900 -409.62061 -409.62061 -0.0080337807 0.0087416532 -0.0166241 -0.016218895 -409.62061 0 958000 -409.62061 -409.62061 -1.6950111e-05 -5.5850551e-05 -6.1741613e-05 6.6741832e-05 -409.62061 0 958100 -409.62061 -409.62061 -4.4683743e-08 -4.1985665e-08 -4.678136e-08 -4.5284203e-08 -409.62061 0 958200 -409.62061 -409.62061 2.6383855e-09 8.8156057e-09 -3.3097916e-10 -5.6947013e-10 -409.62061 0 958255 -409.62061 -409.62061 5.0195982e-10 1.7149258e-09 -5.1487445e-11 -1.5755894e-10 -409.62061 0 Loop time of 1.26997 on 1 procs for 967 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.619799168 -409.620611998 -409.620611998 Force two-norm initial, final = 0.421412 1.72288e-12 Force max component initial, final = 0.340291 1.4706e-12 Final line search alpha, max atom move = 1 1.4706e-12 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0031 | 1.0031 | 1.0031 | 0.0 | 78.99 Neigh | 0.12584 | 0.12584 | 0.12584 | 0.0 | 9.91 Comm | 0.039573 | 0.039573 | 0.039573 | 0.0 | 3.12 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.02 Modify | 0.0010386 | 0.0010386 | 0.0010386 | 0.0 | 0.08 Other | | 0.1002 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23196 ave 23196 max 23196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23196 Ave neighs/atom = 199.966 Neighbor list builds = 237 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958255 -409.66893 -409.66893 -53.267656 332.37914 27.158582 -519.34069 -409.66893 0 958300 -409.67032 -409.67032 13.870833 25.295787 -18.454305 34.771017 -409.67032 0 958400 -409.67037 -409.67037 1.7628319 1.6866956 3.7066342 -0.10483409 -409.67037 0 958500 -409.67037 -409.67037 -0.00055965885 -0.00046240272 0.3388083 -0.34002487 -409.67037 0 958600 -409.67037 -409.67037 0.03447062 0.017134366 0.076036206 0.010241287 -409.67037 0 958652 -409.67037 -409.67037 -0.00020106867 -0.0066549769 0.0049959206 0.0010558502 -409.67037 0 Loop time of 0.559218 on 1 procs for 397 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.668929002 -409.670367534 -409.670367534 Force two-norm initial, final = 0.551547 7.2833e-06 Force max component initial, final = 0.445422 5.70606e-06 Final line search alpha, max atom move = 1 5.70606e-06 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43361 | 0.43361 | 0.43361 | 0.0 | 77.54 Neigh | 0.063186 | 0.063186 | 0.063186 | 0.0 | 11.30 Comm | 0.017896 | 0.017896 | 0.017896 | 0.0 | 3.20 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.08 Other | | 0.04398 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23036 ave 23036 max 23036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23036 Ave neighs/atom = 198.586 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 : 958652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958652 -409.73039 -409.73039 -57.213356 408.15425 47.07067 -626.86499 -409.73039 0 958700 -409.73254 -409.73254 -7.1249462 -10.60876 -1.3051596 -9.4609195 -409.73254 0 958800 -409.73258 -409.73258 -1.2763738 -1.8338724 -0.41328172 -1.5819673 -409.73258 0 958900 -409.73258 -409.73258 -0.34733578 -0.80650388 -0.27035793 0.034854456 -409.73258 0 959000 -409.73258 -409.73258 0.0079416539 0.021060331 0.044329144 -0.041564514 -409.73258 0 959100 -409.73258 -409.73258 0.00049885762 0.00031923628 0.00055884884 0.00061848775 -409.73258 0 959200 -409.73258 -409.73258 3.3603767e-06 8.818729e-06 1.1805585e-06 8.1842651e-08 -409.73258 0 959262 -409.73258 -409.73258 1.9564755e-07 -1.4896831e-05 6.874705e-06 8.6090683e-06 -409.73258 0 Loop time of 0.764644 on 1 procs for 610 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.730387956 -409.73257713 -409.73257713 Force two-norm initial, final = 0.670164 1.5943e-08 Force max component initial, final = 0.537593 1.27707e-08 Final line search alpha, max atom move = 1 1.27707e-08 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64972 | 0.64972 | 0.64972 | 0.0 | 84.97 Neigh | 0.028068 | 0.028068 | 0.028068 | 0.0 | 3.67 Comm | 0.02182 | 0.02182 | 0.02182 | 0.0 | 2.85 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.03 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.09 Other | | 0.06417 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23032 ave 23032 max 23032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23032 Ave neighs/atom = 198.552 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 : 959262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959262 -409.80356 -409.80356 -64.8103 467.47126 68.606833 -730.509 -409.80356 0 959300 -409.80643 -409.80643 92.78093 97.111573 71.155522 110.0757 -409.80643 0 959400 -409.80658 -409.80658 15.853741 20.946779 22.792409 3.8220347 -409.80658 0 959500 -409.80659 -409.80659 -1.2386881 0.040022625 0.60973246 -4.3658194 -409.80659 0 959600 -409.80659 -409.80659 -0.056310059 -0.39829341 -0.50314396 0.73250719 -409.80659 0 959700 -409.80659 -409.80659 0.011943123 0.0040232804 0.0095674675 0.022238622 -409.80659 0 959800 -409.80659 -409.80659 0.00045544581 -0.00093287838 -0.0010881827 0.0033873985 -409.80659 0 959900 -409.80659 -409.80659 -2.5156727e-05 -4.4210886e-05 -8.4168609e-05 5.2909314e-05 -409.80659 0 960000 -409.80659 -409.80659 2.9367783e-08 -3.9017278e-07 4.395862e-07 3.8689931e-08 -409.80659 0 960100 -409.80659 -409.80659 -3.5402806e-09 -1.1721061e-08 -1.1480376e-09 2.2482568e-09 -409.80659 0 960200 -409.80659 -409.80659 2.5729131e-09 3.2126564e-09 6.213611e-09 -1.707528e-09 -409.80659 0 960209 -409.80659 -409.80659 2.486144e-09 4.2191839e-09 1.1098225e-09 2.1294256e-09 -409.80659 0 Loop time of 1.2944 on 1 procs for 947 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.803562496 -409.806587511 -409.806587511 Force two-norm initial, final = 0.778175 4.47455e-12 Force max component initial, final = 0.62641 3.61639e-12 Final line search alpha, max atom move = 1 3.61639e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99832 | 0.99832 | 0.99832 | 0.0 | 77.13 Neigh | 0.15247 | 0.15247 | 0.15247 | 0.0 | 11.78 Comm | 0.041494 | 0.041494 | 0.041494 | 0.0 | 3.21 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.00099707 | 0.00099707 | 0.00099707 | 0.0 | 0.08 Other | | 0.1009 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 Neighbor list builds = 266 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960209 -409.88659 -409.88659 -125.3906 434.71053 86.592908 -897.47525 -409.88659 0 960300 -409.89076 -409.89076 -21.784187 -23.86497 -39.650413 -1.8371772 -409.89076 0 960400 -409.89081 -409.89081 -0.93091282 -3.7096822 -4.3154214 5.2323652 -409.89081 0 960500 -409.89081 -409.89081 -0.84394345 -0.2935616 -0.13979987 -2.0984689 -409.89081 0 960600 -409.89081 -409.89081 0.040722144 0.09785733 0.094679672 -0.070370572 -409.89081 0 960700 -409.89081 -409.89081 -0.044066096 -0.026081364 -0.019253466 -0.086863456 -409.89081 0 960800 -409.89081 -409.89081 -0.014706984 -0.013341876 0.033880585 -0.064659662 -409.89081 0 960900 -409.89081 -409.89081 -0.017084274 -0.03179593 0.014924433 -0.034381325 -409.89081 0 961000 -409.89081 -409.89081 0.0018547465 3.5901948e-05 0.0040233566 0.0015049811 -409.89081 0 961027 -409.89081 -409.89081 -0.0032481414 -0.005055146 0.0060839002 -0.010773178 -409.89081 0 Loop time of 1.099 on 1 procs for 818 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.886585395 -409.890808441 -409.890808441 Force two-norm initial, final = 0.895001 1.15397e-05 Force max component initial, final = 0.769492 9.23913e-06 Final line search alpha, max atom move = 1 9.23913e-06 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87848 | 0.87848 | 0.87848 | 0.0 | 79.93 Neigh | 0.096788 | 0.096788 | 0.096788 | 0.0 | 8.81 Comm | 0.03402 | 0.03402 | 0.03402 | 0.0 | 3.10 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 0.09 Other | | 0.08859 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22781 ave 22781 max 22781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22781 Ave neighs/atom = 196.388 Neighbor list builds = 173 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961027 -409.97725 -409.97725 -183.86574 383.36873 109.0748 -1044.0408 -409.97725 0 961100 -409.98248 -409.98248 -55.498278 -76.56695 -76.96601 -12.961875 -409.98248 0 961200 -409.98257 -409.98257 -19.411227 -23.787259 -27.623598 -6.8228232 -409.98257 0 961300 -409.98258 -409.98258 -3.4396114 -5.6874932 -5.3599388 0.72859798 -409.98258 0 961400 -409.98258 -409.98258 0.24218799 0.36676728 0.84099223 -0.48119553 -409.98258 0 961500 -409.98258 -409.98258 -0.4616929 -0.28056354 -0.30387281 -0.80064236 -409.98258 0 961600 -409.98258 -409.98258 -0.02295107 -0.048507423 -0.049502073 0.029156286 -409.98258 0 961700 -409.98258 -409.98258 -0.004512145 -0.0043546688 -0.0021598601 -0.0070219059 -409.98258 0 961762 -409.98258 -409.98258 -5.8625533e-05 -4.5319152e-06 -7.0409892e-05 -0.00010093479 -409.98258 0 Loop time of 1.11157 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 = -409.977249342 -409.982579185 -409.982579185 Force two-norm initial, final = 0.998243 2.5345e-07 Force max component initial, final = 0.895006 8.65487e-08 Final line search alpha, max atom move = 1 8.65487e-08 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79861 | 0.79861 | 0.79861 | 0.0 | 71.85 Neigh | 0.19149 | 0.19149 | 0.19149 | 0.0 | 17.23 Comm | 0.038847 | 0.038847 | 0.038847 | 0.0 | 3.49 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.07 Other | | 0.08166 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 Neighbor list builds = 340 Dangerous builds = 288 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961762 -410.07342 -410.07342 -281.63056 246.10398 129.48163 -1220.4773 -410.07342 0 961800 -410.07989 -410.07989 -6.5473407 -2.4399676 9.5082248 -26.710279 -410.07989 0 961900 -410.08021 -410.08021 -7.6210232 -12.824918 -5.5503924 -4.4877589 -410.08021 0 962000 -410.08021 -410.08021 1.9031791 1.7970671 3.442472 0.46999837 -410.08021 0 962100 -410.08021 -410.08021 0.1566543 1.5064794 0.70874418 -1.7452607 -410.08021 0 962200 -410.08021 -410.08021 -0.22999137 -0.065213044 -0.40809274 -0.21666832 -410.08021 0 962300 -410.08021 -410.08021 0.00084616736 0.00076172754 2.5242233e-05 0.0017515323 -410.08021 0 962400 -410.08021 -410.08021 -1.9686149e-05 -6.5040842e-06 -4.0437593e-05 -1.2116769e-05 -410.08021 0 962500 -410.08021 -410.08021 -7.0389687e-08 -3.621364e-07 3.1142071e-07 -1.6045337e-07 -410.08021 0 962600 -410.08021 -410.08021 3.9870242e-09 1.345776e-09 3.6526761e-09 6.9626206e-09 -410.08021 0 962638 -410.08021 -410.08021 1.3443799e-10 1.5846521e-09 -8.9310891e-11 -1.0920272e-09 -410.08021 0 Loop time of 1.16759 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 = -410.073420793 -410.080212355 -410.080212355 Force two-norm initial, final = 1.11526 2.98599e-12 Force max component initial, final = 1.04603 1.35741e-12 Final line search alpha, max atom move = 1 1.35741e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97201 | 0.97201 | 0.97201 | 0.0 | 83.25 Neigh | 0.062302 | 0.062302 | 0.062302 | 0.0 | 5.34 Comm | 0.033828 | 0.033828 | 0.033828 | 0.0 | 2.90 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.001008 | 0.001008 | 0.001008 | 0.0 | 0.09 Other | | 0.09824 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 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 : 962638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962638 -410.17481 -410.17481 -428.21537 -65.670716 127.12518 -1346.1006 -410.17481 0 962700 -410.18267 -410.18267 14.104162 -24.07665 14.199417 52.189718 -410.18267 0 962800 -410.18283 -410.18283 14.455647 19.850773 19.991843 3.5243256 -410.18283 0 962900 -410.18285 -410.18285 3.1810158 5.2514877 5.2945039 -1.0029442 -410.18285 0 963000 -410.18285 -410.18285 -1.0635663 -0.80160555 -1.9496079 -0.43948555 -410.18285 0 963100 -410.18285 -410.18285 -0.82835109 -0.93763147 -1.4042548 -0.14316696 -410.18285 0 963200 -410.18285 -410.18285 0.390501 0.31048105 0.1945279 0.66649405 -410.18285 0 963300 -410.18285 -410.18285 0.027442728 0.018420548 0.017092671 0.046814963 -410.18285 0 963400 -410.18285 -410.18285 -0.00017435978 -3.9870927e-05 -0.0003710845 -0.0001121239 -410.18285 0 963500 -410.18285 -410.18285 -3.0614486e-06 -4.6182509e-07 -4.731508e-06 -3.9910127e-06 -410.18285 0 963600 -410.18285 -410.18285 -8.2915516e-09 -9.1268668e-11 -1.8493449e-09 -2.2934041e-08 -410.18285 0 963700 -410.18285 -410.18285 2.6717617e-09 1.9123288e-09 6.4993626e-10 5.45302e-09 -410.18285 0 963714 -410.18285 -410.18285 -9.4299302e-10 1.6694579e-09 -1.7937981e-09 -2.7046389e-09 -410.18285 0 Loop time of 1.50783 on 1 procs for 1076 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.174813843 -410.182852525 -410.182852525 Force two-norm initial, final = 1.20478 3.96904e-12 Force max component initial, final = 1.15335 2.31776e-12 Final line search alpha, max atom move = 1 2.31776e-12 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1681 | 1.1681 | 1.1681 | 0.0 | 77.47 Neigh | 0.17209 | 0.17209 | 0.17209 | 0.0 | 11.41 Comm | 0.047854 | 0.047854 | 0.047854 | 0.0 | 3.17 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.02 Modify | 0.0011585 | 0.0011585 | 0.0011585 | 0.0 | 0.08 Other | | 0.1184 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 Neighbor list builds = 294 Dangerous builds = 233 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963714 -410.27942 -410.27942 -474.99963 -280.29511 155.90297 -1300.6068 -410.27942 0 963800 -410.28722 -410.28722 11.670245 -2.6687192 16.731583 20.947871 -410.28722 0 963900 -410.28725 -410.28725 -0.027834624 1.4576641 -1.4774873 -0.063680631 -410.28725 0 964000 -410.28725 -410.28725 -1.7116027 -1.2104877 -2.3471419 -1.5771785 -410.28725 0 964100 -410.28725 -410.28725 -0.28721035 -0.31384908 -0.16823873 -0.37954326 -410.28725 0 964200 -410.28725 -410.28725 0.013685765 0.021780404 -0.029795073 0.049071965 -410.28725 0 964300 -410.28725 -410.28725 0.029264085 0.013610149 0.022940142 0.051241965 -410.28725 0 964316 -410.28725 -410.28725 0.022422182 -0.020108068 0.094311214 -0.0069366009 -410.28725 0 Loop time of 0.792707 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 = -410.279416771 -410.287253994 -410.287253994 Force two-norm initial, final = 1.19287 8.58277e-05 Force max component initial, final = 1.1139 8.07264e-05 Final line search alpha, max atom move = 1 8.07264e-05 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66817 | 0.66817 | 0.66817 | 0.0 | 84.29 Neigh | 0.033675 | 0.033675 | 0.033675 | 0.0 | 4.25 Comm | 0.022671 | 0.022671 | 0.022671 | 0.0 | 2.86 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.09 Other | | 0.06732 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22800 ave 22800 max 22800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22800 Ave neighs/atom = 196.552 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 : 964316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964316 -410.37945 -410.37945 -401.79244 -262.0921 215.16342 -1158.4486 -410.37945 0 964400 -410.38576 -410.38576 -32.138634 -84.435159 -27.961589 15.980847 -410.38576 0 964500 -410.38578 -410.38578 0.49325654 -0.53720865 1.9107178 0.10626046 -410.38578 0 964600 -410.38578 -410.38578 -0.1326541 -0.24422178 -0.94818858 0.79444806 -410.38578 0 964700 -410.38578 -410.38578 0.0028596728 0.0065775307 -0.12880796 0.13080945 -410.38578 0 964800 -410.38578 -410.38578 -0.0067561687 0.048734412 -0.11106045 0.042057534 -410.38578 0 964900 -410.38578 -410.38578 0.038633617 0.10150609 -0.010165781 0.024560542 -410.38578 0 965000 -410.38578 -410.38578 4.7007322e-05 0.00011627368 0.0015481231 -0.0015233748 -410.38578 0 965078 -410.38578 -410.38578 -5.66515e-05 -2.4594958e-05 2.1385069e-05 -0.00016674461 -410.38578 0 Loop time of 0.935709 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 = -410.379445354 -410.385781434 -410.385781434 Force two-norm initial, final = 1.07571 1.4872e-07 Force max component initial, final = 0.991743 1.42778e-07 Final line search alpha, max atom move = 1 1.42778e-07 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79717 | 0.79717 | 0.79717 | 0.0 | 85.19 Neigh | 0.032196 | 0.032196 | 0.032196 | 0.0 | 3.44 Comm | 0.026457 | 0.026457 | 0.026457 | 0.0 | 2.83 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.09 Other | | 0.07892 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22824 ave 22824 max 22824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22824 Ave neighs/atom = 196.759 Neighbor list builds = 61 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965078 -410.46545 -410.46545 -316.1205 -275.5586 279.87687 -952.67978 -410.46545 0 965100 -410.46956 -410.46956 -65.298983 -80.761451 -33.739917 -81.39558 -410.46956 0 965200 -410.46983 -410.46983 -1.7356366 -4.8777371 4.6744001 -5.0035728 -410.46983 0 965300 -410.46985 -410.46985 -0.58382068 -0.87570218 -0.07746222 -0.79829764 -410.46985 0 965400 -410.46985 -410.46985 -0.132254 -0.039173473 -0.28435345 -0.073235069 -410.46985 0 965500 -410.46985 -410.46985 0.020043244 0.019428282 0.038125677 0.0025757723 -410.46985 0 965600 -410.46985 -410.46985 0.0018880982 0.0037121128 0.00090272533 0.0010494565 -410.46985 0 965700 -410.46985 -410.46985 2.0764769e-05 -2.4719383e-05 8.2243478e-05 4.7702102e-06 -410.46985 0 965800 -410.46985 -410.46985 -1.9663651e-06 -1.9139875e-06 -1.9507154e-06 -2.0343924e-06 -410.46985 0 965900 -410.46985 -410.46985 -7.6136613e-08 -9.5028045e-08 -3.6644906e-08 -9.6736889e-08 -410.46985 0 965962 -410.46985 -410.46985 -1.1056567e-08 -5.0350302e-09 -2.2155336e-08 -5.9793336e-09 -410.46985 0 Loop time of 1.17393 on 1 procs for 884 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.465450902 -410.469846419 -410.469846419 Force two-norm initial, final = 0.916982 2.11248e-11 Force max component initial, final = 0.815337 1.89521e-11 Final line search alpha, max atom move = 1 1.89521e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97823 | 0.97823 | 0.97823 | 0.0 | 83.33 Neigh | 0.060301 | 0.060301 | 0.060301 | 0.0 | 5.14 Comm | 0.033984 | 0.033984 | 0.033984 | 0.0 | 2.89 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.001148 | 0.001148 | 0.001148 | 0.0 | 0.10 Other | | 0.1001 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 Neighbor list builds = 105 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965962 -410.52995 -410.52995 -216.23183 -302.82461 346.71098 -692.58184 -410.52995 0 966000 -410.53216 -410.53216 35.210578 4.7144284 -15.64137 116.55868 -410.53216 0 966100 -410.53237 -410.53237 12.853863 3.0698687 -21.555 57.046721 -410.53237 0 966200 -410.53241 -410.53241 4.8662946 1.6741707 -7.453041 20.377754 -410.53241 0 966300 -410.53242 -410.53242 8.6851752 6.1195094 1.4101896 18.525827 -410.53242 0 966400 -410.53242 -410.53242 0.58517353 0.68736751 1.1076602 -0.039507157 -410.53242 0 966500 -410.53242 -410.53242 1.2298099 1.4307606 2.2655038 -0.006834588 -410.53242 0 966600 -410.53242 -410.53242 0.87399672 1.0858554 1.8379272 -0.30179245 -410.53242 0 966700 -410.53242 -410.53242 -2.227009 -2.6131392 -4.1366608 0.068772976 -410.53242 0 966800 -410.53242 -410.53242 0.099974196 0.079062245 0.058555914 0.16230443 -410.53242 0 966900 -410.53242 -410.53242 0.42358311 0.60207888 0.37037318 0.29829725 -410.53242 0 967000 -410.53242 -410.53242 -0.0082264641 0.0092571288 0.00411272 -0.038049241 -410.53242 0 967100 -410.53242 -410.53242 -0.0020298781 -0.0049750145 -0.0037373123 0.0026226925 -410.53242 0 967200 -410.53242 -410.53242 -0.0024149398 0.0015259558 -0.00068792618 -0.008082849 -410.53242 0 967300 -410.53242 -410.53242 -0.00017697899 -0.00048214549 -0.00014453035 9.5738862e-05 -410.53242 0 967400 -410.53242 -410.53242 -0.00013412757 -0.001696804 0.0011103379 0.00018408329 -410.53242 0 967500 -410.53242 -410.53242 -3.4930428e-06 -4.0183179e-06 -5.6137463e-06 -8.4706409e-07 -410.53242 0 967600 -410.53242 -410.53242 -5.3313833e-08 1.8604668e-07 6.7897733e-08 -4.1388591e-07 -410.53242 0 967700 -410.53242 -410.53242 3.9663123e-09 3.9701416e-09 -2.5571138e-09 1.0485909e-08 -410.53242 0 967800 -410.53242 -410.53242 6.146918e-08 5.3421215e-08 4.1910851e-08 8.9075475e-08 -410.53242 0 967900 -410.53242 -410.53242 5.3272355e-09 1.4762482e-08 -9.8828856e-09 1.110211e-08 -410.53242 0 968000 -410.53242 -410.53242 1.8390386e-09 1.7297559e-09 7.7146856e-10 3.0158913e-09 -410.53242 0 968012 -410.53242 -410.53242 1.5812668e-09 2.8266525e-09 -9.9688441e-10 2.9140324e-09 -410.53242 0 Loop time of 2.74783 on 1 procs for 2050 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.529949861 -410.532422502 -410.532422502 Force two-norm initial, final = 0.735513 3.86218e-12 Force max component initial, final = 0.592608 2.49384e-12 Final line search alpha, max atom move = 1 2.49384e-12 Iterations, force evaluations = 2050 4100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1759 | 2.1759 | 2.1759 | 0.0 | 79.18 Neigh | 0.26571 | 0.26571 | 0.26571 | 0.0 | 9.67 Comm | 0.085746 | 0.085746 | 0.085746 | 0.0 | 3.12 Output | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.02 Modify | 0.0021851 | 0.0021851 | 0.0021851 | 0.0 | 0.08 Other | | 0.2179 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22636 ave 22636 max 22636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22636 Ave neighs/atom = 195.138 Neighbor list builds = 489 Dangerous builds = 444 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968012 -410.56854 -410.56854 -120.96217 -333.6625 393.06088 -422.28487 -410.56854 0 968100 -410.56952 -410.56952 -0.30681616 1.857392 -8.1180054 5.3401649 -410.56952 0 968200 -410.56952 -410.56952 -0.55992434 -1.6593871 0.66217656 -0.68256247 -410.56952 0 968300 -410.56952 -410.56952 0.09328686 0.077677081 0.17225357 0.029929931 -410.56952 0 968400 -410.56952 -410.56952 -0.0065758085 0.010213751 0.0020060445 -0.031947221 -410.56952 0 968500 -410.56952 -410.56952 5.6403149e-05 -0.0024092179 -0.0031220272 0.0057004546 -410.56952 0 968509 -410.56952 -410.56952 0.0019141434 0.0032149891 0.010646935 -0.008119494 -410.56952 0 Loop time of 0.651694 on 1 procs for 497 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.568536014 -410.569521566 -410.569521566 Force two-norm initial, final = 0.581074 1.26474e-05 Force max component initial, final = 0.361269 9.10469e-06 Final line search alpha, max atom move = 1 9.10469e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53802 | 0.53802 | 0.53802 | 0.0 | 82.56 Neigh | 0.039154 | 0.039154 | 0.039154 | 0.0 | 6.01 Comm | 0.019441 | 0.019441 | 0.019441 | 0.0 | 2.98 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.09 Other | | 0.0544 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22636 ave 22636 max 22636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22636 Ave neighs/atom = 195.138 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 : 968509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968509 -410.58107 -410.58107 -32.714815 -354.60749 387.70645 -131.24341 -410.58107 0 968600 -410.58129 -410.58129 2.4872432 -1.0752433 4.7075185 3.8294543 -410.58129 0 968700 -410.58129 -410.58129 0.80997825 0.32969505 1.2241903 0.87604939 -410.58129 0 968800 -410.58129 -410.58129 -0.15302902 -0.19635629 -0.60626902 0.34353825 -410.58129 0 968900 -410.58129 -410.58129 0.018330078 0.018323293 0.027802061 0.0088648789 -410.58129 0 969000 -410.58129 -410.58129 0.0055997904 0.0023213574 0.0047398059 0.009738208 -410.58129 0 969085 -410.58129 -410.58129 -2.8095056e-06 -1.1916144e-05 -2.709734e-05 3.0584968e-05 -410.58129 0 Loop time of 0.724335 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 = -410.581073659 -410.581291297 -410.581291297 Force two-norm initial, final = 0.465022 5.0059e-08 Force max component initial, final = 0.331651 2.61644e-08 Final line search alpha, max atom move = 1 2.61644e-08 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63215 | 0.63215 | 0.63215 | 0.0 | 87.27 Neigh | 0.0077457 | 0.0077457 | 0.0077457 | 0.0 | 1.07 Comm | 0.01992 | 0.01992 | 0.01992 | 0.0 | 2.75 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.09 Other | | 0.06371 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22632 ave 22632 max 22632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22632 Ave neighs/atom = 195.103 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 : 969085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969085 -410.57122 -410.57122 13.611466 -448.19737 381.81279 107.21899 -410.57122 0 969100 -410.57141 -410.57141 -30.080789 -21.251006 -2.7086923 -66.282669 -410.57141 0 969200 -410.57142 -410.57142 3.9888889 3.8514728 3.4846698 4.6305243 -410.57142 0 969300 -410.57142 -410.57142 0.075689728 0.56271026 0.026409468 -0.36205054 -410.57142 0 969372 -410.57142 -410.57142 -0.021117745 -0.036004416 -0.024532934 -0.0028158837 -410.57142 0 Loop time of 0.358559 on 1 procs for 287 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 = -410.571220021 -410.5714206 -410.5714206 Force two-norm initial, final = 0.512931 8.84878e-05 Force max component initial, final = 0.383389 3.08105e-05 Final line search alpha, max atom move = 1 3.08105e-05 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30709 | 0.30709 | 0.30709 | 0.0 | 85.64 Neigh | 0.01071 | 0.01071 | 0.01071 | 0.0 | 2.99 Comm | 0.010028 | 0.010028 | 0.010028 | 0.0 | 2.80 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.09 Other | | 0.03036 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22664 ave 22664 max 22664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22664 Ave neighs/atom = 195.379 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969372 -410.54436 -410.54436 70.021383 -466.70589 389.17322 287.59682 -410.54436 0 969400 -410.54485 -410.54485 14.210334 -33.044108 43.504757 32.170352 -410.54485 0 969500 -410.54489 -410.54489 1.8490222 3.0480279 2.2298867 0.26915213 -410.54489 0 969600 -410.54489 -410.54489 0.057622223 1.0738904 -0.53287918 -0.36814451 -410.54489 0 969700 -410.54489 -410.54489 0.055204013 0.179779 -0.66860308 0.65443611 -410.54489 0 969800 -410.54489 -410.54489 0.018754324 0.024469511 0.021807654 0.0099858056 -410.54489 0 969900 -410.54489 -410.54489 -0.02763029 -0.039983759 -0.017048804 -0.025858306 -410.54489 0 970000 -410.54489 -410.54489 -1.8599396e-05 -1.9896685e-05 -1.3697423e-05 -2.2204081e-05 -410.54489 0 970100 -410.54489 -410.54489 1.8746758e-08 -1.0029809e-07 -3.0728792e-08 1.8726716e-07 -410.54489 0 970200 -410.54489 -410.54489 1.6676915e-08 8.7025462e-09 4.8423951e-08 -7.0957518e-09 -410.54489 0 970233 -410.54489 -410.54489 -1.5176425e-08 -1.1362522e-08 -3.2471417e-08 -1.6953345e-09 -410.54489 0 Loop time of 1.09439 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 = -410.544358168 -410.544893817 -410.544893817 Force two-norm initial, final = 0.580179 3.1897e-11 Force max component initial, final = 0.399226 2.77694e-11 Final line search alpha, max atom move = 1 2.77694e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94176 | 0.94176 | 0.94176 | 0.0 | 86.05 Neigh | 0.025985 | 0.025985 | 0.025985 | 0.0 | 2.37 Comm | 0.030592 | 0.030592 | 0.030592 | 0.0 | 2.80 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.09 Other | | 0.09493 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22904 ave 22904 max 22904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22904 Ave neighs/atom = 197.448 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 : 970233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970233 -410.50752 -410.50752 132.92128 -406.04419 380.30611 424.50192 -410.50752 0 970300 -410.50839 -410.50839 9.4231791 -2.2093348 31.439402 -0.96052975 -410.50839 0 970400 -410.50841 -410.50841 -0.36788207 -0.12770687 -0.69756457 -0.27837477 -410.50841 0 970500 -410.50841 -410.50841 -0.08674909 -0.6937948 -0.076077252 0.50962478 -410.50841 0 970600 -410.50841 -410.50841 0.46682089 1.0019365 -0.24474119 0.64326739 -410.50841 0 970700 -410.50841 -410.50841 0.028769307 0.064506351 0.0041455779 0.017655991 -410.50841 0 970800 -410.50841 -410.50841 0.0066995276 0.016112272 -0.0017073023 0.0056936128 -410.50841 0 970900 -410.50841 -410.50841 0.00030269165 0.00051851044 -7.8381082e-05 0.0004679456 -410.50841 0 971000 -410.50841 -410.50841 3.2658163e-06 1.0484743e-05 -4.5061041e-06 3.8188099e-06 -410.50841 0 971096 -410.50841 -410.50841 1.4482073e-08 -4.7406617e-10 2.4339152e-08 1.9581134e-08 -410.50841 0 Loop time of 1.08745 on 1 procs for 863 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.507522301 -410.508405634 -410.508405634 Force two-norm initial, final = 0.607968 2.78257e-11 Force max component initial, final = 0.363142 2.08178e-11 Final line search alpha, max atom move = 1 2.08178e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93979 | 0.93979 | 0.93979 | 0.0 | 86.42 Neigh | 0.022664 | 0.022664 | 0.022664 | 0.0 | 2.08 Comm | 0.030189 | 0.030189 | 0.030189 | 0.0 | 2.78 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 0.08 Other | | 0.09372 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22908 ave 22908 max 22908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22908 Ave neighs/atom = 197.483 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 : 971096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971096 -410.4674 -410.4674 167.78776 -321.89124 355.45708 469.79745 -410.4674 0 971100 -410.4679 -410.4679 547.80873 780.60473 253.11406 609.70739 -410.4679 0 971200 -410.46836 -410.46836 -1.0872365 -0.63171448 8.8804429 -11.510438 -410.46836 0 971300 -410.46837 -410.46837 -0.25867443 -0.27934651 -0.10134637 -0.39533041 -410.46837 0 971400 -410.46837 -410.46837 -0.15999486 -0.00060270252 -0.22047335 -0.25890854 -410.46837 0 971500 -410.46837 -410.46837 0.12294509 0.12757604 0.15028533 0.090973919 -410.46837 0 971600 -410.46837 -410.46837 0.13314272 0.09879861 0.13681272 0.16381682 -410.46837 0 971700 -410.46837 -410.46837 -0.0038974165 -0.0066361105 0.01584174 -0.020897879 -410.46837 0 971800 -410.46837 -410.46837 0.011527041 -0.031283163 0.091148103 -0.025283817 -410.46837 0 971900 -410.46837 -410.46837 0.0032763927 0.007602599 0.0075905755 -0.0053639964 -410.46837 0 972000 -410.46837 -410.46837 1.9220332e-05 -4.4436946e-05 -2.9419976e-05 0.00013151792 -410.46837 0 972100 -410.46837 -410.46837 -4.8988599e-05 -3.6543253e-05 -4.3632991e-05 -6.6789554e-05 -410.46837 0 972200 -410.46837 -410.46837 -3.0677232e-08 -1.942818e-07 2.3805121e-07 -1.3580111e-07 -410.46837 0 972300 -410.46837 -410.46837 2.8469633e-09 -3.5559794e-09 3.2638454e-08 -2.0541584e-08 -410.46837 0 972391 -410.46837 -410.46837 -7.3673688e-11 -1.0704603e-09 2.7299691e-09 -1.8805298e-09 -410.46837 0 Loop time of 1.6183 on 1 procs for 1295 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.467397259 -410.468366365 -410.468366365 Force two-norm initial, final = 0.585882 3.3873e-12 Force max component initial, final = 0.401928 2.33536e-12 Final line search alpha, max atom move = 1 2.33536e-12 Iterations, force evaluations = 1295 2590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4109 | 1.4109 | 1.4109 | 0.0 | 87.19 Neigh | 0.018008 | 0.018008 | 0.018008 | 0.0 | 1.11 Comm | 0.044805 | 0.044805 | 0.044805 | 0.0 | 2.77 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.02 Modify | 0.0014176 | 0.0014176 | 0.0014176 | 0.0 | 0.09 Other | | 0.1429 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22908 ave 22908 max 22908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22908 Ave neighs/atom = 197.483 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972391 -410.42918 -410.42918 184.78551 -220.69549 321.13348 453.91853 -410.42918 0 972400 -410.42982 -410.42982 152.07582 85.466371 88.042873 282.71821 -410.42982 0 972500 -410.43003 -410.43003 1.638128 11.175514 4.00082 -10.26195 -410.43003 0 972600 -410.43003 -410.43003 -0.26789755 -0.21017104 -0.36141458 -0.23210704 -410.43003 0 972700 -410.43003 -410.43003 -0.016152508 -0.01700227 0.0015098048 -0.032965057 -410.43003 0 972800 -410.43003 -410.43003 -0.0043947106 -0.0030798532 -0.0041363001 -0.0059679786 -410.43003 0 972850 -410.43003 -410.43003 0.00014576344 0.0001298454 9.3513187e-05 0.00021393172 -410.43003 0 Loop time of 0.573458 on 1 procs for 459 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.429177897 -410.430033087 -410.430033087 Force two-norm initial, final = 0.5235 3.04205e-07 Force max component initial, final = 0.388386 1.83036e-07 Final line search alpha, max atom move = 1 1.83036e-07 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48694 | 0.48694 | 0.48694 | 0.0 | 84.91 Neigh | 0.021413 | 0.021413 | 0.021413 | 0.0 | 3.73 Comm | 0.016409 | 0.016409 | 0.016409 | 0.0 | 2.86 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.08 Other | | 0.04812 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22904 ave 22904 max 22904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22904 Ave neighs/atom = 197.448 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 : 972850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972850 -410.39681 -410.39681 196.17148 -106.71247 281.96162 413.26528 -410.39681 0 972900 -410.39743 -410.39743 35.899142 -1.0513616 25.902884 82.845905 -410.39743 0 973000 -410.39745 -410.39745 0.24894111 -0.38459251 0.29208611 0.83932972 -410.39745 0 973100 -410.39745 -410.39745 0.22026777 0.2289401 0.22721455 0.20464865 -410.39745 0 973200 -410.39745 -410.39745 0.27333111 -0.031166367 0.41732529 0.4338344 -410.39745 0 973300 -410.39745 -410.39745 -0.01026915 -0.00024014981 -0.037804171 0.0072368721 -410.39745 0 973400 -410.39745 -410.39745 0.0002499106 -0.0019580126 0.0015105867 0.0011971577 -410.39745 0 973467 -410.39745 -410.39745 -6.7022847e-06 0.00018507732 -0.00018182191 -2.3362264e-05 -410.39745 0 Loop time of 0.738726 on 1 procs for 617 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.396808678 -410.397449292 -410.397449292 Force two-norm initial, final = 0.447543 2.23658e-07 Force max component initial, final = 0.353646 1.58419e-07 Final line search alpha, max atom move = 1 1.58419e-07 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63445 | 0.63445 | 0.63445 | 0.0 | 85.89 Neigh | 0.020219 | 0.020219 | 0.020219 | 0.0 | 2.74 Comm | 0.020691 | 0.020691 | 0.020691 | 0.0 | 2.80 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.09 Other | | 0.06256 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22868 ave 22868 max 22868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22868 Ave neighs/atom = 197.138 Neighbor list builds = 33 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 : 973467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973467 -410.37309 -410.37309 195.79007 7.1560897 234.67814 345.53598 -410.37309 0 973500 -410.37345 -410.37345 2.1006918 0.25329203 1.3678504 4.6809328 -410.37345 0 973600 -410.37348 -410.37348 1.6766473 -10.000641 1.1752966 13.855286 -410.37348 0 973700 -410.37348 -410.37348 0.42998593 -0.24273112 0.76691503 0.76577387 -410.37348 0 973800 -410.37348 -410.37348 0.022129442 -0.0021067757 0.019547358 0.048947742 -410.37348 0 973900 -410.37348 -410.37348 0.0003910003 0.00023111665 -0.00044013109 0.0013820153 -410.37348 0 973945 -410.37348 -410.37348 -0.00032058192 -0.00016298172 -0.00030107043 -0.0004976936 -410.37348 0 Loop time of 0.604841 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 = -410.37309249 -410.373480694 -410.373480694 Force two-norm initial, final = 0.364121 5.25513e-07 Force max component initial, final = 0.295728 4.25962e-07 Final line search alpha, max atom move = 1 4.25962e-07 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50649 | 0.50649 | 0.50649 | 0.0 | 83.74 Neigh | 0.029589 | 0.029589 | 0.029589 | 0.0 | 4.89 Comm | 0.017444 | 0.017444 | 0.017444 | 0.0 | 2.88 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.08 Other | | 0.0507 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 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 : 973945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973945 -410.36042 -410.36042 155.47208 69.852649 144.42195 252.14163 -410.36042 0 974000 -410.36057 -410.36057 -7.0870957 -12.494701 15.692543 -24.459128 -410.36057 0 974100 -410.36057 -410.36057 0.54515685 0.63273387 -0.06504512 1.0677818 -410.36057 0 974200 -410.36057 -410.36057 -0.06123379 -0.0077235032 -0.063154576 -0.11282329 -410.36057 0 974285 -410.36057 -410.36057 0.032121559 0.0046387394 0.044257333 0.047468604 -410.36057 0 Loop time of 0.440978 on 1 procs for 340 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.360415313 -410.360574804 -410.360574804 Force two-norm initial, final = 0.258687 6.06837e-05 Force max component initial, final = 0.215827 4.06331e-05 Final line search alpha, max atom move = 1 4.06331e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37311 | 0.37311 | 0.37311 | 0.0 | 84.61 Neigh | 0.016635 | 0.016635 | 0.016635 | 0.0 | 3.77 Comm | 0.012657 | 0.012657 | 0.012657 | 0.0 | 2.87 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.09 Other | | 0.03812 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22868 ave 22868 max 22868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22868 Ave neighs/atom = 197.138 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 : 974285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974285 -410.36069 -410.36069 134.11312 165.70079 73.218678 163.41989 -410.36069 0 974300 -410.36073 -410.36073 -4.9273375 4.9509138 -38.817916 19.08499 -410.36073 0 974400 -410.36074 -410.36074 2.4306957 2.9310558 -0.49631096 4.8573421 -410.36074 0 974500 -410.36074 -410.36074 0.078404286 -0.013511264 0.13742861 0.11129551 -410.36074 0 974600 -410.36074 -410.36074 0.0059350125 0.011553297 -0.0060769888 0.01232873 -410.36074 0 974669 -410.36074 -410.36074 0.0009288811 -0.00015592651 -0.0025759892 0.005518559 -410.36074 0 Loop time of 0.472338 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 = -410.36069295 -410.360744427 -410.360744427 Force two-norm initial, final = 0.209541 5.63365e-06 Force max component initial, final = 0.141852 4.72454e-06 Final line search alpha, max atom move = 1 4.72454e-06 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40779 | 0.40779 | 0.40779 | 0.0 | 86.34 Neigh | 0.0096424 | 0.0096424 | 0.0096424 | 0.0 | 2.04 Comm | 0.013236 | 0.013236 | 0.013236 | 0.0 | 2.80 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.09 Other | | 0.04115 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 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 : 974669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974669 -410.37298 -410.37298 70.966205 196.56629 -33.982244 50.314567 -410.37298 0 974700 -410.37304 -410.37304 0.84122121 1.8923159 1.1312491 -0.49990136 -410.37304 0 974800 -410.37304 -410.37304 -0.020744221 -0.090138138 -0.070123688 0.098029163 -410.37304 0 974900 -410.37304 -410.37304 -0.049913265 -0.10229396 -0.022548557 -0.024897273 -410.37304 0 975000 -410.37304 -410.37304 -0.0065782249 -0.010045028 -0.011733647 0.0020440007 -410.37304 0 975019 -410.37304 -410.37304 -0.049589554 -0.050124042 -0.066117797 -0.032526823 -410.37304 0 Loop time of 0.450029 on 1 procs for 350 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.372975107 -410.373037558 -410.373037558 Force two-norm initial, final = 0.179532 7.65143e-05 Force max component initial, final = 0.168292 5.66141e-05 Final line search alpha, max atom move = 1 5.66141e-05 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39299 | 0.39299 | 0.39299 | 0.0 | 87.33 Neigh | 0.0039151 | 0.0039151 | 0.0039151 | 0.0 | 0.87 Comm | 0.01247 | 0.01247 | 0.01247 | 0.0 | 2.77 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.10 Other | | 0.04013 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22892 ave 22892 max 22892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22892 Ave neighs/atom = 197.345 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975019 -410.39403 -410.39403 -2.1811816 221.15746 -117.39878 -110.30223 -410.39403 0 975100 -410.39426 -410.39426 1.3398429 1.4450962 3.223555 -0.64912238 -410.39426 0 975200 -410.39426 -410.39426 0.31975149 0.3447995 -0.012934128 0.62738911 -410.39426 0 975300 -410.39426 -410.39426 0.069897587 0.24905917 -0.067627926 0.028261517 -410.39426 0 975335 -410.39426 -410.39426 -0.0064822088 0.024763161 -0.043887337 -0.0003224506 -410.39426 0 Loop time of 0.407569 on 1 procs for 316 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.394028163 -410.394262962 -410.394262962 Force two-norm initial, final = 0.242607 4.43562e-05 Force max component initial, final = 0.189355 3.75799e-05 Final line search alpha, max atom move = 1 3.75799e-05 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33208 | 0.33208 | 0.33208 | 0.0 | 81.48 Neigh | 0.029404 | 0.029404 | 0.029404 | 0.0 | 7.21 Comm | 0.01233 | 0.01233 | 0.01233 | 0.0 | 3.03 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.08 Other | | 0.03336 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22916 ave 22916 max 22916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22916 Ave neighs/atom = 197.552 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 : 975335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975335 -410.42079 -410.42079 -90.074414 234.55766 -218.86206 -285.91885 -410.42079 0 975400 -410.42132 -410.42132 -2.062715 -3.2061018 -2.5736247 -0.40841861 -410.42132 0 975500 -410.42132 -410.42132 -1.005155 0.69450985 -1.9655147 -1.74446 -410.42132 0 975600 -410.42132 -410.42132 0.12108883 0.22483567 -0.13289517 0.27132599 -410.42132 0 975700 -410.42132 -410.42132 -0.078103338 -0.062265674 0.031959012 -0.20400335 -410.42132 0 975800 -410.42132 -410.42132 0.00010127691 -0.0019200483 0.001099854 0.001124025 -410.42132 0 975831 -410.42132 -410.42132 0.0015352648 0.0013212232 0.0022397637 0.0010448074 -410.42132 0 Loop time of 0.648439 on 1 procs for 496 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.420788188 -410.421321071 -410.421321071 Force two-norm initial, final = 0.378216 3.21235e-06 Force max component initial, final = 0.244803 1.91781e-06 Final line search alpha, max atom move = 1 1.91781e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55478 | 0.55478 | 0.55478 | 0.0 | 85.56 Neigh | 0.01754 | 0.01754 | 0.01754 | 0.0 | 2.70 Comm | 0.018407 | 0.018407 | 0.018407 | 0.0 | 2.84 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.08 Other | | 0.05707 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22916 ave 22916 max 22916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22916 Ave neighs/atom = 197.552 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 : 975831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975831 -410.45041 -410.45041 -119.86107 300.50017 -297.79191 -362.29146 -410.45041 0 975900 -410.45115 -410.45115 0.48227183 1.1396826 0.79604204 -0.48890913 -410.45115 0 976000 -410.45116 -410.45116 -0.25709816 -0.55392525 0.17672577 -0.394095 -410.45116 0 976100 -410.45116 -410.45116 -0.022621608 0.0327377 -0.0015989232 -0.099003601 -410.45116 0 976177 -410.45116 -410.45116 -0.03486693 -0.060984859 -0.033360469 -0.010255463 -410.45116 0 Loop time of 0.41982 on 1 procs for 346 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.450405294 -410.451160024 -410.451160024 Force two-norm initial, final = 0.487223 6.10653e-05 Force max component initial, final = 0.310171 5.21923e-05 Final line search alpha, max atom move = 1 5.21923e-05 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35196 | 0.35196 | 0.35196 | 0.0 | 83.84 Neigh | 0.020463 | 0.020463 | 0.020463 | 0.0 | 4.87 Comm | 0.012372 | 0.012372 | 0.012372 | 0.0 | 2.95 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.08 Other | | 0.03462 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22904 ave 22904 max 22904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22904 Ave neighs/atom = 197.448 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 : 976177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976177 -410.47963 -410.47963 -134.72102 316.56237 -327.59329 -393.13214 -410.47963 0 976200 -410.48037 -410.48037 -42.442966 -21.591394 -16.042422 -89.695082 -410.48037 0 976300 -410.48044 -410.48044 -10.30257 -11.129119 -6.6769331 -13.101659 -410.48044 0 976400 -410.48045 -410.48045 0.77077052 2.2675142 0.10477956 -0.059982186 -410.48045 0 976500 -410.48045 -410.48045 0.16475279 -0.058013001 0.32852821 0.22374316 -410.48045 0 976600 -410.48045 -410.48045 0.012566817 0.0096388921 0.024859269 0.0032022888 -410.48045 0 976700 -410.48045 -410.48045 0.003100229 0.012815768 -0.0031965576 -0.00031852377 -410.48045 0 976765 -410.48045 -410.48045 -0.0063671047 -0.0049141934 -0.012707104 -0.0014800162 -410.48045 0 Loop time of 0.726127 on 1 procs for 588 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.479630472 -410.480445502 -410.480445502 Force two-norm initial, final = 0.524794 1.24657e-05 Force max component initial, final = 0.336544 1.08793e-05 Final line search alpha, max atom move = 1 1.08793e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60813 | 0.60813 | 0.60813 | 0.0 | 83.75 Neigh | 0.035308 | 0.035308 | 0.035308 | 0.0 | 4.86 Comm | 0.021294 | 0.021294 | 0.021294 | 0.0 | 2.93 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.09 Other | | 0.0606 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22928 ave 22928 max 22928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22928 Ave neighs/atom = 197.655 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 : 976765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976765 -410.50404 -410.50404 -112.85554 339.67606 -335.36979 -342.87289 -410.50404 0 976800 -410.50463 -410.50463 -19.567415 -31.307499 0.31877927 -27.713526 -410.50463 0 976900 -410.50466 -410.50466 1.095602 0.44484426 0.32081474 2.521147 -410.50466 0 977000 -410.50466 -410.50466 0.33018035 -0.22768176 0.56368998 0.65453281 -410.50466 0 977100 -410.50466 -410.50466 -0.093118854 -0.093527863 -0.1319925 -0.053836199 -410.50466 0 977200 -410.50466 -410.50466 -0.009560106 -0.0088724183 -0.017657531 -0.0021503687 -410.50466 0 977300 -410.50466 -410.50466 0.002872356 -0.00071191191 0.002898155 0.0064308248 -410.50466 0 977338 -410.50466 -410.50466 0.0010028133 0.0037343034 -0.0014690741 0.00074321074 -410.50466 0 Loop time of 0.754814 on 1 procs for 573 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.504043604 -410.504663196 -410.504663196 Force two-norm initial, final = 0.509928 5.76881e-06 Force max component initial, final = 0.293488 3.19513e-06 Final line search alpha, max atom move = 1 3.19513e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64228 | 0.64228 | 0.64228 | 0.0 | 85.09 Neigh | 0.022051 | 0.022051 | 0.022051 | 0.0 | 2.92 Comm | 0.021935 | 0.021935 | 0.021935 | 0.0 | 2.91 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.09 Other | | 0.06776 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22684 ave 22684 max 22684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22684 Ave neighs/atom = 195.552 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 : 977338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977338 -410.51774 -410.51774 -38.342297 388.51924 -325.86736 -177.67877 -410.51774 0 977400 -410.518 -410.518 1.9748932 0.71812867 2.7864872 2.4200636 -410.518 0 977500 -410.518 -410.518 0.41200206 1.0051139 0.42425522 -0.19336295 -410.518 0 977600 -410.518 -410.518 0.10213719 0.16874009 0.60028124 -0.46260976 -410.518 0 977700 -410.518 -410.518 0.23643027 -0.66294736 0.66616725 0.70607093 -410.518 0 977800 -410.518 -410.518 0.014655537 0.022633949 0.011747062 0.009585598 -410.518 0 977900 -410.518 -410.518 0.0049323602 0.00082011705 0.0092766206 0.004700343 -410.518 0 978000 -410.518 -410.518 0.0042433643 0.0036500008 0.0057616965 0.0033183955 -410.518 0 978100 -410.518 -410.518 0.00087474212 0.0010342647 0.00087296737 0.00071699426 -410.518 0 978200 -410.518 -410.518 4.1388751e-05 0.00010495825 9.8764219e-05 -7.9556219e-05 -410.518 0 978300 -410.518 -410.518 4.6692203e-07 2.454921e-07 1.4428167e-06 -2.8754269e-07 -410.518 0 978400 -410.518 -410.518 -4.4656414e-09 -3.5721083e-08 -3.4302945e-08 5.6627105e-08 -410.518 0 978500 -410.518 -410.518 -1.5000179e-08 2.4935538e-08 -4.2396568e-08 -2.7539506e-08 -410.518 0 978542 -410.518 -410.518 -3.5964513e-08 -5.172065e-08 -5.6994914e-09 -5.0473398e-08 -410.518 0 Loop time of 1.48292 on 1 procs for 1204 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.51774261 -410.518001579 -410.518001579 Force two-norm initial, final = 0.462154 6.29587e-11 Force max component initial, final = 0.332531 4.42507e-11 Final line search alpha, max atom move = 1 4.42507e-11 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2955 | 1.2955 | 1.2955 | 0.0 | 87.36 Neigh | 0.011158 | 0.011158 | 0.011158 | 0.0 | 0.75 Comm | 0.04118 | 0.04118 | 0.04118 | 0.0 | 2.78 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.02 Modify | 0.0014076 | 0.0014076 | 0.0014076 | 0.0 | 0.09 Other | | 0.1334 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22653 ave 22653 max 22653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22653 Ave neighs/atom = 195.284 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 : 978542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978542 -410.51485 -410.51485 14.066985 335.56208 -337.74869 44.38756 -410.51485 0 978600 -410.51497 -410.51497 1.1933964 2.4559108 2.0760333 -0.95175485 -410.51497 0 978700 -410.51497 -410.51497 -1.01918 0.36110363 -3.8982185 0.47957482 -410.51497 0 978800 -410.51497 -410.51497 -0.051920751 -0.047694253 -0.077440089 -0.03062791 -410.51497 0 978900 -410.51497 -410.51497 0.038755245 0.097940428 0.12559232 -0.10726702 -410.51497 0 979000 -410.51497 -410.51497 0.0025260708 -0.00059653102 0.0034931561 0.0046815873 -410.51497 0 979100 -410.51497 -410.51497 0.0017792642 -0.0020740938 0.0087022071 -0.0012903208 -410.51497 0 979200 -410.51497 -410.51497 0.00082063439 0.0017375003 -0.0025786295 0.0033030324 -410.51497 0 979300 -410.51497 -410.51497 3.7507117e-06 0.00010485795 -0.00012765762 3.4051801e-05 -410.51497 0 979400 -410.51497 -410.51497 -9.6191636e-08 -1.8877214e-07 -1.4779289e-08 -8.5023485e-08 -410.51497 0 979460 -410.51497 -410.51497 -6.4690649e-09 -1.4592046e-08 4.461762e-09 -9.2769108e-09 -410.51497 0 Loop time of 1.09605 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 = -410.514851724 -410.514973192 -410.514973192 Force two-norm initial, final = 0.409831 2.04603e-11 Force max component initial, final = 0.289068 1.24854e-11 Final line search alpha, max atom move = 1 1.24854e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96361 | 0.96361 | 0.96361 | 0.0 | 87.92 Neigh | 0.0029681 | 0.0029681 | 0.0029681 | 0.0 | 0.27 Comm | 0.030334 | 0.030334 | 0.030334 | 0.0 | 2.77 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00099349 | 0.00099349 | 0.00099349 | 0.0 | 0.09 Other | | 0.09796 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22656 ave 22656 max 22656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22656 Ave neighs/atom = 195.31 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 : 979460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979460 -410.49112 -410.49112 101.93948 333.35828 -354.20917 326.66932 -410.49112 0 979500 -410.4917 -410.4917 0.072856777 -1.1488371 1.2339498 0.13345764 -410.4917 0 979600 -410.49173 -410.49173 -2.1936012 0.3844998 -0.93675223 -6.0285511 -410.49173 0 979700 -410.49173 -410.49173 -3.8260065 -2.8379186 -0.83504399 -7.805057 -410.49173 0 979800 -410.49173 -410.49173 0.079020037 0.080157304 0.060135994 0.096766814 -410.49173 0 979900 -410.49173 -410.49173 0.18336217 0.27610813 0.2350632 0.038915183 -410.49173 0 980000 -410.49173 -410.49173 -0.0048107096 -0.011360101 0.011200986 -0.014273013 -410.49173 0 980093 -410.49173 -410.49173 0.004346913 0.0050304371 -0.0048867625 0.012897064 -410.49173 0 Loop time of 0.775567 on 1 procs for 633 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.491119508 -410.491730154 -410.491730154 Force two-norm initial, final = 0.508791 1.3121e-05 Force max component initial, final = 0.303158 1.10371e-05 Final line search alpha, max atom move = 1 1.10371e-05 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66703 | 0.66703 | 0.66703 | 0.0 | 86.01 Neigh | 0.018449 | 0.018449 | 0.018449 | 0.0 | 2.38 Comm | 0.021948 | 0.021948 | 0.021948 | 0.0 | 2.83 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.09 Other | | 0.06731 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22660 ave 22660 max 22660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22660 Ave neighs/atom = 195.345 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 : 980093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980093 -410.44485 -410.44485 197.90148 303.17794 -322.99223 613.51873 -410.44485 0 980100 -410.44595 -410.44595 -11.000067 49.006972 134.16521 -216.17238 -410.44595 0 980200 -410.44666 -410.44666 -8.7254583 -5.5854622 1.3083104 -21.899223 -410.44666 0 980300 -410.44669 -410.44669 -6.6219326 -3.7502804 1.5028177 -17.618335 -410.44669 0 980400 -410.44669 -410.44669 -1.9643731 -1.4702129 -0.99294775 -3.4299587 -410.44669 0 980500 -410.4467 -410.4467 -1.3479035 -0.8958165 -0.29256245 -2.8553315 -410.4467 0 980600 -410.4467 -410.4467 -0.52533498 -0.3421812 -0.092239151 -1.1415846 -410.4467 0 980700 -410.4467 -410.4467 -0.41943262 -0.28106726 -0.097446255 -0.87978436 -410.4467 0 980800 -410.4467 -410.4467 0.2470573 0.19549265 0.14493921 0.40074003 -410.4467 0 980900 -410.4467 -410.4467 0.63703232 0.39273729 0.046567919 1.4717917 -410.4467 0 981000 -410.4467 -410.4467 0.21731585 0.15721403 0.08724066 0.40749286 -410.4467 0 981100 -410.4467 -410.4467 -0.18037452 -0.21731218 -0.33673215 0.01292077 -410.4467 0 981200 -410.4467 -410.4467 0.0069664703 -0.001731792 0.0077723785 0.014858824 -410.4467 0 981300 -410.4467 -410.4467 6.3011077e-05 -2.2036786e-05 0.00036142555 -0.00015035553 -410.4467 0 981400 -410.4467 -410.4467 -3.9610334e-07 -5.4588187e-07 -7.6323303e-07 1.208049e-07 -410.4467 0 981500 -410.4467 -410.4467 -2.3604567e-08 -1.599269e-08 -2.828556e-08 -2.6535451e-08 -410.4467 0 981592 -410.4467 -410.4467 -5.0833522e-10 2.9027924e-10 -2.0496315e-09 2.3434659e-10 -410.4467 0 Loop time of 2.08803 on 1 procs for 1499 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.444846289 -410.44669698 -410.44669698 Force two-norm initial, final = 0.667916 2.73116e-12 Force max component initial, final = 0.525125 1.75505e-12 Final line search alpha, max atom move = 1 1.75505e-12 Iterations, force evaluations = 1499 2998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6083 | 1.6083 | 1.6083 | 0.0 | 77.02 Neigh | 0.24236 | 0.24236 | 0.24236 | 0.0 | 11.61 Comm | 0.067981 | 0.067981 | 0.067981 | 0.0 | 3.26 Output | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.02 Modify | 0.0017202 | 0.0017202 | 0.0017202 | 0.0 | 0.08 Other | | 0.1673 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22676 ave 22676 max 22676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22676 Ave neighs/atom = 195.483 Neighbor list builds = 446 Dangerous builds = 399 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981592 -410.37766 -410.37766 277.52485 222.26018 -254.33639 864.65076 -410.37766 0 981600 -410.38041 -410.38041 -100.24493 96.091584 25.532129 -422.3585 -410.38041 0 981700 -410.38127 -410.38127 -3.7414117 -3.4553241 -4.1433351 -3.6255759 -410.38127 0 981800 -410.38127 -410.38127 0.38150462 -0.18645932 0.8039191 0.52705406 -410.38127 0 981900 -410.38127 -410.38127 -0.36638327 -0.1653631 -0.49913013 -0.43465659 -410.38127 0 982000 -410.38127 -410.38127 -0.051272363 0.010476925 -0.051142457 -0.11315156 -410.38127 0 982100 -410.38127 -410.38127 -0.0010145803 -0.0012110009 -0.0014104002 -0.00042233987 -410.38127 0 982200 -410.38127 -410.38127 2.0942892e-05 1.6197973e-05 1.1077705e-05 3.5552998e-05 -410.38127 0 982300 -410.38127 -410.38127 1.5234474e-08 4.2022068e-08 2.6749206e-07 -2.6381071e-07 -410.38127 0 982400 -410.38127 -410.38127 -2.2591675e-08 -8.7225512e-09 -2.0314421e-08 -3.8738053e-08 -410.38127 0 982487 -410.38127 -410.38127 7.1852164e-10 -6.8042611e-10 6.9465324e-09 -4.1105413e-09 -410.38127 0 Loop time of 1.08077 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 = -410.377663328 -410.38127181 -410.38127181 Force two-norm initial, final = 0.828948 7.25667e-12 Force max component initial, final = 0.7402 5.94913e-12 Final line search alpha, max atom move = 1 5.94913e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92191 | 0.92191 | 0.92191 | 0.0 | 85.30 Neigh | 0.032333 | 0.032333 | 0.032333 | 0.0 | 2.99 Comm | 0.031262 | 0.031262 | 0.031262 | 0.0 | 2.89 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00094795 | 0.00094795 | 0.00094795 | 0.0 | 0.09 Other | | 0.09415 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 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 : 982487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982487 -410.2941 -410.2941 320.94275 139.31914 -219.55258 1043.0617 -410.2941 0 982500 -410.2986 -410.2986 -43.27806 13.424144 12.806584 -156.06491 -410.2986 0 982600 -410.29937 -410.29937 -0.96323738 -0.35427696 -2.9069972 0.37156205 -410.29937 0 982700 -410.29937 -410.29937 0.57885148 0.5464239 0.54032339 0.64980716 -410.29937 0 982800 -410.29937 -410.29937 -0.032002977 0.1234721 -0.18387982 -0.035601208 -410.29937 0 982900 -410.29937 -410.29937 -0.019692432 -0.012195141 -0.061921749 0.015039594 -410.29937 0 983000 -410.29937 -410.29937 0.0047121082 0.005544468 0.0041113342 0.0044805223 -410.29937 0 983100 -410.29937 -410.29937 -5.3871343e-05 0.00023287324 -0.00020655681 -0.00018793045 -410.29937 0 983200 -410.29937 -410.29937 3.314498e-06 4.5400577e-06 2.0514711e-06 3.3519654e-06 -410.29937 0 983252 -410.29937 -410.29937 1.7260184e-07 -8.337614e-07 -4.1364488e-07 1.7652118e-06 -410.29937 0 Loop time of 0.949794 on 1 procs for 765 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.294097725 -410.299371924 -410.299371924 Force two-norm initial, final = 0.965963 1.71655e-09 Force max component initial, final = 0.893121 1.51116e-09 Final line search alpha, max atom move = 1 1.51116e-09 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81557 | 0.81557 | 0.81557 | 0.0 | 85.87 Neigh | 0.02222 | 0.02222 | 0.02222 | 0.0 | 2.34 Comm | 0.027333 | 0.027333 | 0.027333 | 0.0 | 2.88 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.09 Other | | 0.08365 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22784 ave 22784 max 22784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22784 Ave neighs/atom = 196.414 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 : 983252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983252 -410.20013 -410.20013 341.48601 90.110998 -217.01728 1151.3643 -410.20013 0 983300 -410.20639 -410.20639 97.330757 97.32296 107.59191 87.077397 -410.20639 0 983400 -410.20657 -410.20657 -19.781618 -22.352625 -21.587444 -15.404784 -410.20657 0 983500 -410.20659 -410.20659 -11.984367 -13.610464 -13.052703 -9.2899337 -410.20659 0 983600 -410.20661 -410.20661 -17.516187 -22.890054 -21.948508 -7.7100002 -410.20661 0 983700 -410.20662 -410.20662 -1.9159173 -1.9519255 -1.8841005 -1.9117259 -410.20662 0 983800 -410.20662 -410.20662 -0.64325552 -0.60966857 -0.58956703 -0.73053095 -410.20662 0 983900 -410.20662 -410.20662 0.20533164 0.030911593 0.36450303 0.22058029 -410.20662 0 984000 -410.20662 -410.20662 0.074525597 0.35482263 -0.058795911 -0.072449933 -410.20662 0 984100 -410.20662 -410.20662 0.1607481 0.12782941 0.5350786 -0.18066369 -410.20662 0 984200 -410.20662 -410.20662 -0.02222832 -0.059573781 -0.074897574 0.067786395 -410.20662 0 984300 -410.20662 -410.20662 0.083913222 0.00026978925 0.025831255 0.22563862 -410.20662 0 984400 -410.20662 -410.20662 -0.0034051346 -0.013056386 -0.0087978497 0.011638832 -410.20662 0 984500 -410.20662 -410.20662 0.0003242555 0.00051385249 4.2711393e-05 0.00041620261 -410.20662 0 984600 -410.20662 -410.20662 2.6540446e-07 -6.7074784e-07 1.7378644e-06 -2.7090323e-07 -410.20662 0 984700 -410.20662 -410.20662 1.6773392e-08 3.1093766e-08 -3.7773775e-09 2.3003787e-08 -410.20662 0 984800 -410.20662 -410.20662 1.3802467e-08 2.6454851e-08 5.2602457e-09 9.6923039e-09 -410.20662 0 984824 -410.20662 -410.20662 1.8862509e-09 -1.5757069e-11 3.4892922e-09 2.1852176e-09 -410.20662 0 Loop time of 2.10845 on 1 procs for 1572 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.200130078 -410.206616019 -410.206616019 Force two-norm initial, final = 1.05934 3.87965e-12 Force max component initial, final = 0.986094 2.98967e-12 Final line search alpha, max atom move = 1 2.98967e-12 Iterations, force evaluations = 1572 3144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6779 | 1.6779 | 1.6779 | 0.0 | 79.58 Neigh | 0.18804 | 0.18804 | 0.18804 | 0.0 | 8.92 Comm | 0.066311 | 0.066311 | 0.066311 | 0.0 | 3.14 Output | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.03 Modify | 0.0017803 | 0.0017803 | 0.0017803 | 0.0 | 0.08 Other | | 0.1738 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 Neighbor list builds = 354 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984824 -410.10211 -410.10211 300.52994 -60.616909 -209.60726 1171.814 -410.10211 0 984900 -410.1089 -410.1089 -8.9394662 12.058769 2.7793243 -41.656492 -410.1089 0 985000 -410.10899 -410.10899 -0.27878544 1.1777813 -1.748463 -0.26567459 -410.10899 0 985100 -410.10899 -410.10899 1.3088832 1.6801922 2.1145766 0.13188087 -410.10899 0 985200 -410.10899 -410.10899 -0.50266623 -0.60836058 -1.0102128 0.11057472 -410.10899 0 985300 -410.10899 -410.10899 0.0014982698 -0.0016852123 0.0092636125 -0.0030835907 -410.10899 0 985367 -410.10899 -410.10899 -0.0027221173 -0.0039105466 6.8685307e-07 -0.0042564923 -410.10899 0 Loop time of 0.742731 on 1 procs for 543 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.102111522 -410.108990665 -410.108990665 Force two-norm initial, final = 1.07725 4.96458e-06 Force max component initial, final = 1.00389 3.64579e-06 Final line search alpha, max atom move = 1 3.64579e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59532 | 0.59532 | 0.59532 | 0.0 | 80.15 Neigh | 0.0621 | 0.0621 | 0.0621 | 0.0 | 8.36 Comm | 0.02301 | 0.02301 | 0.02301 | 0.0 | 3.10 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.08 Other | | 0.06158 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22764 ave 22764 max 22764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22764 Ave neighs/atom = 196.241 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 : 985367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985367 -410.00495 -410.00495 131.59637 -460.89105 -230.34016 1086.0203 -410.00495 0 985400 -410.01081 -410.01081 2.9339755 -9.6399384 16.017961 2.423904 -410.01081 0 985500 -410.01103 -410.01103 -0.041473341 0.45013847 -0.57039781 -0.004160684 -410.01103 0 985600 -410.01103 -410.01103 0.90453214 0.48908254 1.2736377 0.95087624 -410.01103 0 985700 -410.01103 -410.01103 -0.0013133466 0.018087216 -0.029624707 0.0075974513 -410.01103 0 985800 -410.01103 -410.01103 -0.0045684306 0.00040183671 -0.0059845864 -0.0081225422 -410.01103 0 985900 -410.01103 -410.01103 0.002320252 0.0014817775 0.0062445151 -0.00076553653 -410.01103 0 986000 -410.01103 -410.01103 -0.00091473371 -0.00090933568 -0.0044457742 0.0026109088 -410.01103 0 986100 -410.01103 -410.01103 -3.4672859e-06 2.1196132e-05 -4.6165629e-06 -2.6981427e-05 -410.01103 0 986200 -410.01103 -410.01103 4.3299476e-07 -7.1332353e-06 -1.2188896e-05 2.0621116e-05 -410.01103 0 986300 -410.01103 -410.01103 -2.8244067e-08 1.7630003e-07 -2.8478401e-07 2.3751778e-08 -410.01103 0 986400 -410.01103 -410.01103 1.6786321e-08 6.1351608e-09 3.0479619e-08 1.3744184e-08 -410.01103 0 986500 -410.01103 -410.01103 -6.8974428e-09 -1.1818228e-08 -1.7246877e-08 8.3727762e-09 -410.01103 0 986600 -410.01103 -410.01103 2.1917403e-09 6.5059779e-09 -2.1314364e-09 2.2006795e-09 -410.01103 0 986700 -410.01103 -410.01103 8.2780134e-10 1.6482799e-09 -2.0541368e-09 2.8892609e-09 -410.01103 0 986708 -410.01103 -410.01103 7.4174013e-10 -2.7843018e-11 1.4765116e-09 7.7655185e-10 -410.01103 0 Loop time of 1.59703 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 = -410.004945827 -410.011032211 -410.011032211 Force two-norm initial, final = 1.08032 2.00922e-12 Force max component initial, final = 0.930655 1.26551e-12 Final line search alpha, max atom move = 1 1.26551e-12 Iterations, force evaluations = 1341 2682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3736 | 1.3736 | 1.3736 | 0.0 | 86.01 Neigh | 0.036587 | 0.036587 | 0.036587 | 0.0 | 2.29 Comm | 0.045477 | 0.045477 | 0.045477 | 0.0 | 2.85 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.02 Modify | 0.0014734 | 0.0014734 | 0.0014734 | 0.0 | 0.09 Other | | 0.1396 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22724 ave 22724 max 22724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22724 Ave neighs/atom = 195.897 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 : 986708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986708 -409.91197 -409.91197 89.855405 -514.11889 -218.54455 1002.2296 -409.91197 0 986800 -409.91727 -409.91727 -2.4957795 -31.158443 -13.486286 37.15739 -409.91727 0 986900 -409.91729 -409.91729 -5.13625 -5.7407795 -6.1450069 -3.5229638 -409.91729 0 987000 -409.91729 -409.91729 1.1917161 1.4258233 1.5402875 0.60903756 -409.91729 0 987100 -409.91729 -409.91729 -0.018460249 0.20162526 -0.063936496 -0.19306952 -409.91729 0 987152 -409.91729 -409.91729 0.02601313 0.032880241 0.015057719 0.030101429 -409.91729 0 Loop time of 0.655796 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 = -409.911968817 -409.917290047 -409.917290047 Force two-norm initial, final = 1.0308 5.61863e-05 Force max component initial, final = 0.859 2.81947e-05 Final line search alpha, max atom move = 1 2.81947e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50049 | 0.50049 | 0.50049 | 0.0 | 76.32 Neigh | 0.080836 | 0.080836 | 0.080836 | 0.0 | 12.33 Comm | 0.021449 | 0.021449 | 0.021449 | 0.0 | 3.27 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.08 Other | | 0.05242 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22720 ave 22720 max 22720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22720 Ave neighs/atom = 195.862 Neighbor list builds = 138 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987152 -409.9212 -409.9212 -0.75923502 5.9945569 27.17905 -35.451312 -409.9212 0 987200 -409.9212 -409.9212 -4.3977998 -5.0390599 -4.1869241 -3.9674154 -409.9212 0 987300 -409.9212 -409.9212 -0.12856898 -0.22179913 -0.070566962 -0.09334085 -409.9212 0 987400 -409.9212 -409.9212 -0.0089282001 -0.016080691 -0.0037664851 -0.0069374244 -409.9212 0 987500 -409.9212 -409.9212 -0.00019120397 -0.00020470988 -6.4874587e-05 -0.00030402744 -409.9212 0 987564 -409.9212 -409.9212 4.2929916e-07 5.5293722e-07 3.6360561e-07 3.7135466e-07 -409.9212 0 Loop time of 0.50233 on 1 procs for 412 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.921195012 -409.921202849 -409.921202849 Force two-norm initial, final = 0.0403559 1.88144e-09 Force max component initial, final = 0.030389 4.73979e-10 Final line search alpha, max atom move = 1 4.73979e-10 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43923 | 0.43923 | 0.43923 | 0.0 | 87.44 Neigh | 0.0035548 | 0.0035548 | 0.0035548 | 0.0 | 0.71 Comm | 0.01397 | 0.01397 | 0.01397 | 0.0 | 2.78 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.09 Other | | 0.04503 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22740 ave 22740 max 22740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22740 Ave neighs/atom = 196.034 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987564 -409.83083 -409.83083 92.680512 -475.00721 -184.29735 937.3461 -409.83083 0 987600 -409.83512 -409.83512 -17.579511 -25.758728 -32.552782 5.572977 -409.83512 0 987700 -409.83533 -409.83533 0.9022616 -1.6380167 0.69301109 3.6517904 -409.83533 0 987800 -409.83533 -409.83533 -0.54152144 0.02237967 0.27590395 -1.9228479 -409.83533 0 987900 -409.83533 -409.83533 -0.063161621 -0.17449972 0.035108831 -0.050093974 -409.83533 0 988000 -409.83533 -409.83533 0.0027094319 0.004041511 0.0016845398 0.0024022448 -409.83533 0 988091 -409.83533 -409.83533 5.2975015e-06 1.5512555e-05 -5.0114326e-07 8.8109289e-07 -409.83533 0 Loop time of 0.677191 on 1 procs for 527 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.830826962 -409.83533317 -409.83533317 Force two-norm initial, final = 0.958113 1.40111e-08 Force max component initial, final = 0.803494 1.33032e-08 Final line search alpha, max atom move = 1 1.33032e-08 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56937 | 0.56937 | 0.56937 | 0.0 | 84.08 Neigh | 0.029123 | 0.029123 | 0.029123 | 0.0 | 4.30 Comm | 0.019685 | 0.019685 | 0.019685 | 0.0 | 2.91 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.09 Other | | 0.0583 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22952 ave 22952 max 22952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22952 Ave neighs/atom = 197.862 Neighbor list builds = 51 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988091 -409.75546 -409.75546 93.884107 -417.9848 -153.69985 853.33697 -409.75546 0 988100 -409.75838 -409.75838 -78.35879 -384.67405 159.91462 -10.316934 -409.75838 0 988200 -409.75906 -409.75906 7.6767541 -10.716158 6.5742058 27.172214 -409.75906 0 988300 -409.75906 -409.75906 -0.53088222 -1.513359 0.16454382 -0.24383145 -409.75906 0 988400 -409.75906 -409.75906 -0.022896327 -0.013482426 -0.022806746 -0.03239981 -409.75906 0 988500 -409.75906 -409.75906 -4.0870876e-05 -0.0026125609 0.006823692 -0.0043337438 -409.75906 0 988554 -409.75906 -409.75906 -7.5255644e-06 -3.1944942e-05 -9.5171446e-06 1.8885393e-05 -409.75906 0 Loop time of 0.605442 on 1 procs for 463 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.755460919 -409.759061598 -409.759061598 Force two-norm initial, final = 0.864012 1.11131e-07 Force max component initial, final = 0.731581 2.73975e-08 Final line search alpha, max atom move = 1 2.73975e-08 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50726 | 0.50726 | 0.50726 | 0.0 | 83.78 Neigh | 0.027842 | 0.027842 | 0.027842 | 0.0 | 4.60 Comm | 0.017673 | 0.017673 | 0.017673 | 0.0 | 2.92 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.09 Other | | 0.05204 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22968 ave 22968 max 22968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22968 Ave neighs/atom = 198 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 : 988554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988554 -409.6911 -409.6911 87.782321 -353.10563 -127.4527 743.9053 -409.6911 0 988600 -409.6937 -409.6937 -3.2368043 -1.9560677 -3.4948895 -4.2594557 -409.6937 0 988700 -409.69375 -409.69375 8.7723517 6.1774686 15.308314 4.8312725 -409.69375 0 988800 -409.69376 -409.69376 -3.0425466 -3.2789785 -1.7344546 -4.1142066 -409.69376 0 988900 -409.69376 -409.69376 -0.38896697 -0.42964084 -0.41596096 -0.32129911 -409.69376 0 989000 -409.69376 -409.69376 0.21181817 0.23916745 -0.038365024 0.43465208 -409.69376 0 989100 -409.69376 -409.69376 0.00068275067 0.0007372467 0.0012041605 0.00010684477 -409.69376 0 989151 -409.69376 -409.69376 -0.0015005253 -0.0013412111 -0.0012205864 -0.0019397785 -409.69376 0 Loop time of 0.751872 on 1 procs for 597 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.69109598 -409.693757975 -409.693757975 Force two-norm initial, final = 0.747637 2.28976e-06 Force max component initial, final = 0.637848 1.66292e-06 Final line search alpha, max atom move = 1 1.66292e-06 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63778 | 0.63778 | 0.63778 | 0.0 | 84.83 Neigh | 0.027806 | 0.027806 | 0.027806 | 0.0 | 3.70 Comm | 0.021724 | 0.021724 | 0.021724 | 0.0 | 2.89 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.09 Other | | 0.0638 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22988 ave 22988 max 22988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22988 Ave neighs/atom = 198.172 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 : 989151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989151 -409.63852 -409.63852 75.672783 -283.29798 -105.14641 615.46274 -409.63852 0 989200 -409.64026 -409.64026 -6.9721623 -8.6063748 -8.9772039 -3.3329081 -409.64026 0 989300 -409.64031 -409.64031 1.5442614 2.6058333 0.1112848 1.9156662 -409.64031 0 989400 -409.64031 -409.64031 0.21526738 0.5660305 1.1804829 -1.1007112 -409.64031 0 989500 -409.64031 -409.64031 -0.047701673 -0.27916285 -0.29738671 0.43344454 -409.64031 0 989548 -409.64031 -409.64031 0.041599784 0.068742054 -0.0051751833 0.06123248 -409.64031 0 Loop time of 0.499427 on 1 procs for 397 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.638524001 -409.640314537 -409.640314537 Force two-norm initial, final = 0.615049 8.12486e-05 Force max component initial, final = 0.527781 5.89642e-05 Final line search alpha, max atom move = 1 5.89642e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41776 | 0.41776 | 0.41776 | 0.0 | 83.65 Neigh | 0.02504 | 0.02504 | 0.02504 | 0.0 | 5.01 Comm | 0.014549 | 0.014549 | 0.014549 | 0.0 | 2.91 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.08 Other | | 0.04158 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22996 ave 22996 max 22996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22996 Ave neighs/atom = 198.241 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 : 989548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989548 -409.59824 -409.59824 59.736498 -209.81511 -85.761774 474.78638 -409.59824 0 989600 -409.59927 -409.59927 25.178023 25.470658 41.189985 8.8734259 -409.59927 0 989700 -409.59929 -409.59929 -0.73825585 -0.37432695 -1.3697056 -0.47073495 -409.59929 0 989800 -409.59929 -409.59929 0.79499077 0.17088771 0.76996135 1.4441233 -409.59929 0 989900 -409.59929 -409.59929 -0.055720482 -0.16593427 -0.16843086 0.16720369 -409.59929 0 990000 -409.59929 -409.59929 0.021141078 0.1018074 -0.05247988 0.014095711 -409.59929 0 990022 -409.59929 -409.59929 0.0084748036 -0.0011485647 0.027321967 -0.00074899134 -409.59929 0 Loop time of 0.613677 on 1 procs for 474 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 = -409.59823782 -409.599294765 -409.599294765 Force two-norm initial, final = 0.47198 2.6913e-05 Force max component initial, final = 0.407188 2.34338e-05 Final line search alpha, max atom move = 1 2.34338e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51828 | 0.51828 | 0.51828 | 0.0 | 84.45 Neigh | 0.024515 | 0.024515 | 0.024515 | 0.0 | 3.99 Comm | 0.017732 | 0.017732 | 0.017732 | 0.0 | 2.89 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.08 Other | | 0.05251 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 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 : 990022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990022 -409.57054 -409.57054 41.486526 -133.98322 -68.407195 326.84999 -409.57054 0 990100 -409.57104 -409.57104 -0.5166387 10.350361 -7.0939546 -4.8063227 -409.57104 0 990200 -409.57104 -409.57104 0.090326201 -0.2348176 0.010046486 0.49574972 -409.57104 0 990300 -409.57104 -409.57104 0.062981104 0.044560703 0.018326136 0.12605647 -409.57104 0 990400 -409.57104 -409.57104 -0.0055260649 -0.059461117 0.13609994 -0.093217019 -409.57104 0 990500 -409.57104 -409.57104 0.0018128118 -0.01054007 0.0077960471 0.0081824583 -409.57104 0 990600 -409.57104 -409.57104 0.0022298172 0.0013127528 0.004869718 0.00050698075 -409.57104 0 990700 -409.57104 -409.57104 0.00054070499 0.00049990508 0.00046405031 0.00065815958 -409.57104 0 990800 -409.57104 -409.57104 -8.8295827e-07 -8.6229316e-07 -8.9358975e-07 -8.9299189e-07 -409.57104 0 990900 -409.57104 -409.57104 6.3107465e-09 1.8859263e-09 1.5424269e-08 1.6220439e-09 -409.57104 0 990996 -409.57104 -409.57104 -3.1770349e-09 -2.0726376e-09 -7.5704679e-09 1.1200084e-10 -409.57104 0 Loop time of 1.21441 on 1 procs for 974 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.570542263 -409.571044751 -409.571044751 Force two-norm initial, final = 0.322985 1.03755e-11 Force max component initial, final = 0.280338 6.49357e-12 Final line search alpha, max atom move = 1 6.49357e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0562 | 1.0562 | 1.0562 | 0.0 | 86.97 Neigh | 0.016598 | 0.016598 | 0.016598 | 0.0 | 1.37 Comm | 0.033669 | 0.033669 | 0.033669 | 0.0 | 2.77 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 0.09 Other | | 0.1067 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23168 ave 23168 max 23168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23168 Ave neighs/atom = 199.724 Neighbor list builds = 29 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990996 -409.55562 -409.55562 22.303711 -56.500557 -52.47944 175.89113 -409.55562 0 991000 -409.55573 -409.55573 110.58996 218.5403 103.49509 9.7344759 -409.55573 0 991100 -409.55577 -409.55577 -0.41282866 0.24260839 -1.931827 0.45073265 -409.55577 0 991200 -409.55577 -409.55577 -0.22875967 -0.93478691 -0.47231343 0.72082133 -409.55577 0 991300 -409.55577 -409.55577 -0.0045849114 -0.15028357 0.075118317 0.061410517 -409.55577 0 991400 -409.55577 -409.55577 -0.0025584152 -0.0056815211 0.00024095348 -0.0022346781 -409.55577 0 991500 -409.55577 -409.55577 -0.0039097787 -0.011952238 -0.011307244 0.011530146 -409.55577 0 991600 -409.55577 -409.55577 -0.0082134698 -0.010461293 -0.010212296 -0.0039668206 -409.55577 0 991694 -409.55577 -409.55577 -0.0016682317 -0.0044390819 -0.0027347247 0.0021691116 -409.55577 0 Loop time of 0.879429 on 1 procs for 698 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.555619753 -409.555770463 -409.555770463 Force two-norm initial, final = 0.172781 4.92473e-06 Force max component initial, final = 0.15087 3.8078e-06 Final line search alpha, max atom move = 1 3.8078e-06 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76568 | 0.76568 | 0.76568 | 0.0 | 87.07 Neigh | 0.010859 | 0.010859 | 0.010859 | 0.0 | 1.23 Comm | 0.024221 | 0.024221 | 0.024221 | 0.0 | 2.75 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.09 Other | | 0.0777 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23164 ave 23164 max 23164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23164 Ave neighs/atom = 199.69 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 : 991694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991694 -409.55358 -409.55358 3.2254637 21.847223 -37.292149 25.121317 -409.55358 0 991700 -409.55358 -409.55358 1.3976988 -1.0278541 4.5653109 0.65563963 -409.55358 0 991800 -409.55359 -409.55359 0.065434118 0.10282646 0.39253581 -0.29905991 -409.55359 0 991900 -409.55359 -409.55359 0.364583 0.17288218 0.20329061 0.7175762 -409.55359 0 991964 -409.55359 -409.55359 0.027004791 0.035417587 0.033281216 0.012315572 -409.55359 0 Loop time of 0.363013 on 1 procs for 270 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 = -409.553575646 -409.553586036 -409.553586036 Force two-norm initial, final = 0.0449944 5.46205e-05 Force max component initial, final = 0.0319882 3.03797e-05 Final line search alpha, max atom move = 1 3.03797e-05 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3188 | 0.3188 | 0.3188 | 0.0 | 87.82 Neigh | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.25 Comm | 0.0099776 | 0.0099776 | 0.0099776 | 0.0 | 2.75 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.09 Other | | 0.03294 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23168 ave 23168 max 23168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23168 Ave neighs/atom = 199.724 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991964 -409.56446 -409.56446 -14.77834 100.55265 -22.284 -122.60368 -409.56446 0 992000 -409.56454 -409.56454 -0.18029694 -1.0600322 -0.68592087 1.2050623 -409.56454 0 992100 -409.56454 -409.56454 -0.12562759 -0.66246803 0.29775671 -0.012171448 -409.56454 0 992200 -409.56454 -409.56454 -0.073787386 -0.3060082 -0.47418724 0.55883329 -409.56454 0 992300 -409.56454 -409.56454 -0.041624052 -0.35248328 -0.42479013 0.65240126 -409.56454 0 992400 -409.56454 -409.56454 0.0079080247 0.0071186281 0.0071795126 0.0094259332 -409.56454 0 992447 -409.56454 -409.56454 -0.00022737905 -0.0072249326 -0.0028506696 0.009393465 -409.56454 0 Loop time of 0.613799 on 1 procs for 483 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.564456551 -409.564538313 -409.564538313 Force two-norm initial, final = 0.142338 1.17488e-05 Force max component initial, final = 0.105167 8.05773e-06 Final line search alpha, max atom move = 1 8.05773e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5365 | 0.5365 | 0.5365 | 0.0 | 87.41 Neigh | 0.0059564 | 0.0059564 | 0.0059564 | 0.0 | 0.97 Comm | 0.016954 | 0.016954 | 0.016954 | 0.0 | 2.76 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.09 Other | | 0.05374 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23180 ave 23180 max 23180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23180 Ave neighs/atom = 199.828 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992447 -409.58825 -409.58825 -30.875075 179.03868 -7.034729 -264.62917 -409.58825 0 992500 -409.5886 -409.5886 5.8899359 5.2515771 3.9597375 8.4584931 -409.5886 0 992600 -409.58861 -409.58861 4.61232 -0.93086082 -1.502174 16.269995 -409.58861 0 992700 -409.58861 -409.58861 2.4543493 1.7261774 1.6545928 3.9822777 -409.58861 0 992800 -409.58861 -409.58861 -2.3296853 -0.060999964 -2.9238686 -4.0041873 -409.58861 0 992900 -409.58861 -409.58861 -0.039429591 -0.34328484 0.069923517 0.15507255 -409.58861 0 993000 -409.58861 -409.58861 0.020206777 0.072431685 0.041519656 -0.053331009 -409.58861 0 993100 -409.58861 -409.58861 -0.029477576 0.15123995 0.023109433 -0.26278211 -409.58861 0 993188 -409.58861 -409.58861 -0.032672244 -0.05686964 -0.010068455 -0.031078635 -409.58861 0 Loop time of 0.985598 on 1 procs for 741 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.588253796 -409.588610634 -409.588610634 Force two-norm initial, final = 0.285015 6.21907e-05 Force max component initial, final = 0.226988 4.87726e-05 Final line search alpha, max atom move = 1 4.87726e-05 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80967 | 0.80967 | 0.80967 | 0.0 | 82.15 Neigh | 0.06388 | 0.06388 | 0.06388 | 0.0 | 6.48 Comm | 0.029383 | 0.029383 | 0.029383 | 0.0 | 2.98 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.09 Other | | 0.08167 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23180 ave 23180 max 23180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23180 Ave neighs/atom = 199.828 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 : 993188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993188 -409.62489 -409.62489 -44.034219 256.99338 9.108198 -398.20423 -409.62489 0 993200 -409.62561 -409.62561 -12.125179 -1.8549385 11.371529 -45.892127 -409.62561 0 993300 -409.62569 -409.62569 -5.8956945 -0.27108089 0.64577718 -18.06178 -409.62569 0 993400 -409.62571 -409.62571 -3.5082819 -1.2537612 -1.5587764 -7.712308 -409.62571 0 993500 -409.62571 -409.62571 -1.3553071 -1.260379 -1.2882848 -1.5172576 -409.62571 0 993600 -409.62571 -409.62571 0.066603493 0.14512792 -0.0020410709 0.056723629 -409.62571 0 993700 -409.62571 -409.62571 0.0011088506 -0.027087377 0.017153933 0.013259996 -409.62571 0 993749 -409.62571 -409.62571 -0.0028428905 0.044524295 -0.037273944 -0.015779022 -409.62571 0 Loop time of 0.845093 on 1 procs for 561 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.62488603 -409.625706486 -409.625706486 Force two-norm initial, final = 0.423275 5.2463e-05 Force max component initial, final = 0.341547 3.81805e-05 Final line search alpha, max atom move = 1 3.81805e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62007 | 0.62007 | 0.62007 | 0.0 | 73.37 Neigh | 0.1319 | 0.1319 | 0.1319 | 0.0 | 15.61 Comm | 0.028488 | 0.028488 | 0.028488 | 0.0 | 3.37 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.07 Other | | 0.06384 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23068 ave 23068 max 23068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23068 Ave neighs/atom = 198.862 Neighbor list builds = 240 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993749 -409.67416 -409.67416 -53.072815 334.2186 26.70447 -520.14151 -409.67416 0 993800 -409.67559 -409.67559 -5.1569955 -6.3811845 -4.3951444 -4.6946576 -409.67559 0 993900 -409.67561 -409.67561 -0.30866016 -1.54353 -1.0568741 1.6744236 -409.67561 0 994000 -409.67561 -409.67561 -0.82175485 -0.80194581 -0.50288135 -1.1604374 -409.67561 0 994100 -409.67561 -409.67561 0.035245757 0.041939208 0.028785705 0.035012356 -409.67561 0 994200 -409.67561 -409.67561 0.0014808196 0.0016955157 0.001962897 0.00078404618 -409.67561 0 994300 -409.67561 -409.67561 1.8560139e-05 -2.0911378e-05 -2.305228e-05 9.9644076e-05 -409.67561 0 994374 -409.67561 -409.67561 -3.7890453e-06 -2.5294019e-06 -7.6976028e-06 -1.1401311e-06 -409.67561 0 Loop time of 0.78201 on 1 procs for 625 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.67416448 -409.675611062 -409.675611062 Force two-norm initial, final = 0.552998 7.04019e-09 Force max component initial, final = 0.446104 6.60178e-09 Final line search alpha, max atom move = 1 6.60178e-09 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65543 | 0.65543 | 0.65543 | 0.0 | 83.81 Neigh | 0.038292 | 0.038292 | 0.038292 | 0.0 | 4.90 Comm | 0.022729 | 0.022729 | 0.022729 | 0.0 | 2.91 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.09 Other | | 0.06471 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23036 ave 23036 max 23036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23036 Ave neighs/atom = 198.586 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 : 994374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994374 -409.73573 -409.73573 -56.731468 410.07863 46.541776 -626.81481 -409.73573 0 994400 -409.73776 -409.73776 94.211197 106.42896 92.401655 83.802973 -409.73776 0 994500 -409.7379 -409.7379 -3.1204439 3.8523046 2.9419171 -16.155554 -409.7379 0 994600 -409.73793 -409.73793 -3.281084 -0.84471933 -0.78907146 -8.2094612 -409.73793 0 994700 -409.73793 -409.73793 -1.9015944 -1.8896534 -1.9414778 -1.8736521 -409.73793 0 994800 -409.73793 -409.73793 -0.50197429 -0.54387484 0.53948932 -1.5015374 -409.73793 0 994900 -409.73793 -409.73793 0.11755891 0.44682199 0.1235636 -0.21770886 -409.73793 0 995000 -409.73793 -409.73793 0.25767253 0.23959488 0.0060368052 0.52738591 -409.73793 0 995100 -409.73793 -409.73793 -0.0066201791 -0.0089769188 -0.0055448109 -0.0053388076 -409.73793 0 995200 -409.73793 -409.73793 8.6103973e-05 -0.00012268412 -0.00018693465 0.00056793069 -409.73793 0 995300 -409.73793 -409.73793 5.4336843e-06 -1.1318498e-06 3.7198852e-06 1.3713017e-05 -409.73793 0 995400 -409.73793 -409.73793 3.7599413e-07 8.7121152e-07 2.5826188e-07 -1.4910043e-09 -409.73793 0 995500 -409.73793 -409.73793 2.7226329e-08 2.5378087e-08 2.2733491e-08 3.3567409e-08 -409.73793 0 995526 -409.73793 -409.73793 -5.0620274e-09 -5.6926406e-09 -8.1871934e-09 -1.3062483e-09 -409.73793 0 Loop time of 1.5975 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 = -409.735732331 -409.737927466 -409.737927466 Force two-norm initial, final = 0.671009 1.06521e-11 Force max component initial, final = 0.537544 7.021e-12 Final line search alpha, max atom move = 1 7.021e-12 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.288 | 1.288 | 1.288 | 0.0 | 80.63 Neigh | 0.12865 | 0.12865 | 0.12865 | 0.0 | 8.05 Comm | 0.048195 | 0.048195 | 0.048195 | 0.0 | 3.02 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.02 Modify | 0.0013475 | 0.0013475 | 0.0013475 | 0.0 | 0.08 Other | | 0.1311 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23028 ave 23028 max 23028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23028 Ave neighs/atom = 198.517 Neighbor list builds = 220 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995526 -409.80889 -409.80889 -68.982987 462.54226 67.139216 -736.63043 -409.80889 0 995600 -409.81191 -409.81191 36.160612 43.978915 48.104817 16.398103 -409.81191 0 995700 -409.81196 -409.81196 7.3289065 10.481799 10.093976 1.4109452 -409.81196 0 995800 -409.81196 -409.81196 -0.20362965 0.30033443 0.51377948 -1.4250029 -409.81196 0 995900 -409.81196 -409.81196 0.10766174 0.069886331 -0.0060551932 0.25915408 -409.81196 0 996000 -409.81196 -409.81196 -0.0065469535 0.010291242 0.17939 -0.20932211 -409.81196 0 996100 -409.81196 -409.81196 -0.0064669933 -0.0028525937 0.032804043 -0.049352429 -409.81196 0 996200 -409.81196 -409.81196 -0.00016773836 -0.00017928389 -0.0018393521 0.0015154209 -409.81196 0 996300 -409.81196 -409.81196 4.1601969e-09 -4.1829616e-06 5.1143949e-06 -9.1895275e-07 -409.81196 0 996366 -409.81196 -409.81196 -1.7695105e-09 1.3701271e-08 -1.787606e-08 -1.1337425e-09 -409.81196 0 Loop time of 1.19934 on 1 procs for 840 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.808891625 -409.81196219 -409.81196219 Force two-norm initial, final = 0.780267 2.35564e-11 Force max component initial, final = 0.631652 1.53279e-11 Final line search alpha, max atom move = 1 1.53279e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92475 | 0.92475 | 0.92475 | 0.0 | 77.10 Neigh | 0.13931 | 0.13931 | 0.13931 | 0.0 | 11.62 Comm | 0.038704 | 0.038704 | 0.038704 | 0.0 | 3.23 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.08 Other | | 0.09541 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22816 ave 22816 max 22816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22816 Ave neighs/atom = 196.69 Neighbor list builds = 250 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996366 -409.89189 -409.89189 -123.28039 438.45548 85.697533 -893.9942 -409.89189 0 996400 -409.89586 -409.89586 -48.394814 -96.763154 -64.333025 15.911736 -409.89586 0 996500 -409.89606 -409.89606 -17.283173 -20.374282 -27.54791 -3.9273276 -409.89606 0 996600 -409.89607 -409.89607 4.2328114 2.6996535 2.0690673 7.9297134 -409.89607 0 996700 -409.89607 -409.89607 -1.3953391 -0.83219209 -0.71058358 -2.6432418 -409.89607 0 996800 -409.89607 -409.89607 -0.090501287 -0.98941877 0.060953111 0.6569618 -409.89607 0 996900 -409.89607 -409.89607 -0.02577032 -0.081307285 0.012361743 -0.0083654166 -409.89607 0 997000 -409.89607 -409.89607 0.043765834 0.0409879 0.045631636 0.044677968 -409.89607 0 997100 -409.89607 -409.89607 -0.0066146902 -0.0028316404 -0.0050418185 -0.011970612 -409.89607 0 997200 -409.89607 -409.89607 -0.0039496312 0.0013868553 -0.0026060701 -0.010629679 -409.89607 0 997212 -409.89607 -409.89607 -0.0040188819 0.00058317374 -0.011364871 -0.0012749482 -409.89607 0 Loop time of 1.13373 on 1 procs for 846 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.891894666 -409.896068196 -409.896068196 Force two-norm initial, final = 0.893581 9.85117e-06 Force max component initial, final = 0.766494 9.74323e-06 Final line search alpha, max atom move = 1 9.74323e-06 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91975 | 0.91975 | 0.91975 | 0.0 | 81.13 Neigh | 0.085628 | 0.085628 | 0.085628 | 0.0 | 7.55 Comm | 0.034383 | 0.034383 | 0.034383 | 0.0 | 3.03 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.000947 | 0.000947 | 0.000947 | 0.0 | 0.08 Other | | 0.09283 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22781 ave 22781 max 22781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22781 Ave neighs/atom = 196.388 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 : 997212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997212 -409.98222 -409.98222 -184.82512 381.4077 107.54251 -1043.4256 -409.98222 0 997300 -409.98755 -409.98755 34.970269 50.488506 33.369858 21.052442 -409.98755 0 997400 -409.98758 -409.98758 -2.3413549 -2.9849478 0.64089062 -4.6800076 -409.98758 0 997500 -409.98758 -409.98758 -3.0001435 -4.0520444 -4.6857841 -0.26260183 -409.98758 0 997600 -409.98758 -409.98758 0.016689884 0.0096032981 0.13312411 -0.092657753 -409.98758 0 997700 -409.98758 -409.98758 -0.0077589033 0.02513153 -0.0030622097 -0.04534603 -409.98758 0 997800 -409.98758 -409.98758 0.018870677 0.0073443923 0.0019920225 0.047275617 -409.98758 0 997900 -409.98758 -409.98758 0.0027735934 0.012961878 0.0081059293 -0.012747027 -409.98758 0 998000 -409.98758 -409.98758 0.0058025764 0.0048484971 0.0061522936 0.0064069385 -409.98758 0 998100 -409.98758 -409.98758 5.9398751e-05 -0.00017455515 0.0001385299 0.0002142215 -409.98758 0 998200 -409.98758 -409.98758 -4.9990724e-08 1.6421325e-06 -2.5708397e-06 7.7873496e-07 -409.98758 0 998300 -409.98758 -409.98758 1.2778816e-07 2.2285022e-07 -3.2812507e-07 4.8863934e-07 -409.98758 0 998375 -409.98758 -409.98758 -8.2364706e-09 -1.4749378e-08 4.9824897e-09 -1.4942524e-08 -409.98758 0 Loop time of 1.4711 on 1 procs for 1163 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.982216533 -409.987581403 -409.987581403 Force two-norm initial, final = 0.996906 1.92697e-11 Force max component initial, final = 0.894471 1.28126e-11 Final line search alpha, max atom move = 1 1.28126e-11 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2636 | 1.2636 | 1.2636 | 0.0 | 85.90 Neigh | 0.037218 | 0.037218 | 0.037218 | 0.0 | 2.53 Comm | 0.041934 | 0.041934 | 0.041934 | 0.0 | 2.85 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.02 Modify | 0.0012789 | 0.0012789 | 0.0012789 | 0.0 | 0.09 Other | | 0.1268 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 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 : 998375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998375 -410.07808 -410.07808 -279.77402 241.07631 124.6147 -1205.0131 -410.07808 0 998400 -410.08419 -410.08419 54.828819 -64.77557 107.30354 121.95849 -410.08419 0 998500 -410.08476 -410.08476 24.520498 25.254957 23.607587 24.698951 -410.08476 0 998600 -410.08479 -410.08479 10.276931 10.874832 10.612589 9.3433716 -410.08479 0 998700 -410.0848 -410.0848 8.2402998 10.577017 10.336553 3.8073286 -410.0848 0 998800 -410.08481 -410.08481 1.9652587 2.0661291 1.9902968 1.8393501 -410.08481 0 998900 -410.08481 -410.08481 -0.079355113 0.32106641 0.49794298 -1.0570747 -410.08481 0 999000 -410.08481 -410.08481 -0.5006337 -0.36067968 -0.27890979 -0.86231164 -410.08481 0 999100 -410.08481 -410.08481 0.27690626 1.5631933 0.20333723 -0.93581177 -410.08481 0 999200 -410.08481 -410.08481 -0.0077733763 -0.019502693 0.060311881 -0.064129317 -410.08481 0 999300 -410.08481 -410.08481 0.0005431906 -0.065525311 0.0084915541 0.058663329 -410.08481 0 999400 -410.08481 -410.08481 0.00023146597 0.00012196707 0.00024506726 0.00032736357 -410.08481 0 999500 -410.08481 -410.08481 1.4829167e-06 -1.016146e-06 3.9475332e-06 1.5173629e-06 -410.08481 0 999600 -410.08481 -410.08481 -9.7598946e-09 6.9682265e-09 2.9122833e-09 -3.9160194e-08 -410.08481 0 999640 -410.08481 -410.08481 7.7486595e-10 3.7874665e-09 -3.7619038e-09 2.2990351e-09 -410.08481 0 Loop time of 1.74811 on 1 procs for 1265 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.078075513 -410.084812639 -410.084812639 Force two-norm initial, final = 1.10125 5.97258e-12 Force max component initial, final = 1.03276 3.2443e-12 Final line search alpha, max atom move = 1 3.2443e-12 Iterations, force evaluations = 1265 2529 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3612 | 1.3612 | 1.3612 | 0.0 | 77.87 Neigh | 0.19421 | 0.19421 | 0.19421 | 0.0 | 11.11 Comm | 0.055069 | 0.055069 | 0.055069 | 0.0 | 3.15 Output | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.02 Modify | 0.0013463 | 0.0013463 | 0.0013463 | 0.0 | 0.08 Other | | 0.136 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 Neighbor list builds = 335 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999640 -410.17877 -410.17877 -419.49585 -59.560585 127.46106 -1326.388 -410.17877 0 999700 -410.18635 -410.18635 179.73429 259.2983 64.379596 215.52497 -410.18635 0 999800 -410.18664 -410.18664 -3.5028323 -2.5511785 -4.9412111 -3.0161072 -410.18664 0 999900 -410.18664 -410.18664 0.10780168 -0.144415 0.015461468 0.45235856 -410.18664 0 1000000 -410.18664 -410.18664 0.002537678 0.0059435776 0.001888079 -0.00021862248 -410.18664 0 1000100 -410.18664 -410.18664 0.024007593 0.037173673 0.017124327 0.017724779 -410.18664 0 1000200 -410.18664 -410.18664 -0.0095612826 0.0022162592 -0.027597095 -0.0033030114 -410.18664 0 1000300 -410.18664 -410.18664 0.0020152874 0.0010096897 -0.007076584 0.012112757 -410.18664 0 1000317 -410.18664 -410.18664 -0.001022755 -0.0078862276 -0.0033013727 0.0081193354 -410.18664 0 Loop time of 0.878547 on 1 procs for 677 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.178772055 -410.186640207 -410.186640207 Force two-norm initial, final = 1.18767 1.03232e-05 Force max component initial, final = 1.13643 6.95779e-06 Final line search alpha, max atom move = 1 6.95779e-06 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73081 | 0.73081 | 0.73081 | 0.0 | 83.18 Neigh | 0.048728 | 0.048728 | 0.048728 | 0.0 | 5.55 Comm | 0.025547 | 0.025547 | 0.025547 | 0.0 | 2.91 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.09 Other | | 0.07254 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 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 : 1000317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000317 -410.28225 -410.28225 -468.1327 -272.51287 154.61993 -1286.5052 -410.28225 0 1000400 -410.28989 -410.28989 -6.5982292 17.76227 18.006968 -55.563925 -410.28989 0 1000500 -410.28992 -410.28992 -2.457958 -0.60189678 0.87897275 -7.6509499 -410.28992 0 1000600 -410.28992 -410.28992 -0.33863376 -0.47676902 -0.48264221 -0.056490034 -410.28992 0 1000700 -410.28992 -410.28992 -0.021127652 0.17679448 -0.42806336 0.18788592 -410.28992 0 1000800 -410.28992 -410.28992 0.1409071 0.071741373 -0.19947723 0.55045716 -410.28992 0 1000900 -410.28992 -410.28992 -0.14926056 -0.25157821 -0.2932638 0.097060336 -410.28992 0 1001000 -410.28992 -410.28992 0.10638931 0.14390988 0.13376817 0.041489867 -410.28992 0 1001100 -410.28992 -410.28992 0.00031337433 -0.0024580368 -0.0018127866 0.0052109465 -410.28992 0 1001188 -410.28992 -410.28992 -1.6175196e-06 2.4180911e-06 -6.5611697e-06 -7.0948021e-07 -410.28992 0 Loop time of 1.11619 on 1 procs for 871 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.282252392 -410.289918308 -410.289918308 Force two-norm initial, final = 1.17915 1.02534e-08 Force max component initial, final = 1.10182 5.61607e-09 Final line search alpha, max atom move = 1 5.61607e-09 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92015 | 0.92015 | 0.92015 | 0.0 | 82.44 Neigh | 0.069997 | 0.069997 | 0.069997 | 0.0 | 6.27 Comm | 0.033 | 0.033 | 0.033 | 0.0 | 2.96 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00090241 | 0.00090241 | 0.00090241 | 0.0 | 0.08 Other | | 0.09196 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22800 ave 22800 max 22800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22800 Ave neighs/atom = 196.552 Neighbor list builds = 124 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001188 -410.38069 -410.38069 -396.52985 -261.48693 213.0453 -1141.1479 -410.38069 0 1001200 -410.38588 -410.38588 22.258656 -95.802841 14.392799 148.18601 -410.38588 0 1001300 -410.38682 -410.38682 -1.3963719 -9.6610514 -11.84102 17.312956 -410.38682 0 1001400 -410.38683 -410.38683 -0.72039894 0.1282808 -3.8075619 1.5180842 -410.38683 0 1001500 -410.38683 -410.38683 0.37554032 -0.44937949 0.90815332 0.66784712 -410.38683 0 1001528 -410.38683 -410.38683 0.036294383 0.035719452 0.04752859 0.025635105 -410.38683 0 Loop time of 0.472757 on 1 procs for 340 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.380691205 -410.386833491 -410.386833491 Force two-norm initial, final = 1.06037 9.33304e-05 Force max component initial, final = 0.976929 4.0668e-05 Final line search alpha, max atom move = 1 4.0668e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37367 | 0.37367 | 0.37367 | 0.0 | 79.04 Neigh | 0.046195 | 0.046195 | 0.046195 | 0.0 | 9.77 Comm | 0.01475 | 0.01475 | 0.01475 | 0.0 | 3.12 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.08 Other | | 0.03766 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22824 ave 22824 max 22824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22824 Ave neighs/atom = 196.759 Neighbor list builds = 79 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001528 -410.46464 -410.46464 -309.5865 -274.95426 277.53255 -931.33779 -410.46464 0 1001600 -410.4688 -410.4688 12.530548 40.718088 -17.903464 14.77702 -410.4688 0 1001700 -410.46883 -410.46883 -2.41573 -0.79630809 -5.432678 -1.018204 -410.46883 0 1001800 -410.46883 -410.46883 0.36503889 0.17495413 0.35768214 0.56248041 -410.46883 0 1001900 -410.46883 -410.46883 0.20807372 -0.094582886 0.5068862 0.21191786 -410.46883 0 1002000 -410.46883 -410.46883 0.32440871 0.49373883 0.29845646 0.18103083 -410.46883 0 1002100 -410.46883 -410.46883 0.024754879 -0.033043669 0.0018422192 0.10546609 -410.46883 0 1002200 -410.46883 -410.46883 -0.0040551943 -0.0064853325 -0.0022329617 -0.0034472888 -410.46883 0 1002246 -410.46883 -410.46883 0.0014123328 -0.00010712559 0.0026799712 0.0016641528 -410.46883 0 Loop time of 0.948349 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 = -410.464640449 -410.468834257 -410.468834257 Force two-norm initial, final = 0.898512 2.91698e-06 Force max component initial, final = 0.797072 2.29252e-06 Final line search alpha, max atom move = 1 2.29252e-06 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78016 | 0.78016 | 0.78016 | 0.0 | 82.27 Neigh | 0.059853 | 0.059853 | 0.059853 | 0.0 | 6.31 Comm | 0.02843 | 0.02843 | 0.02843 | 0.0 | 3.00 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.09 Other | | 0.07893 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 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 : 1002246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002246 -410.52674 -410.52674 -213.55261 -305.30993 334.53091 -669.87883 -410.52674 0 1002300 -410.52891 -410.52891 19.893904 -6.7632766 -26.36615 92.81114 -410.52891 0 1002400 -410.529 -410.529 7.9832064 2.0090142 -12.53682 34.477424 -410.529 0 1002500 -410.52903 -410.52903 4.5690157 0.98295646 -8.1285201 20.852611 -410.52903 0 1002600 -410.52904 -410.52904 -10.326582 -8.6319374 -8.0585841 -14.289224 -410.52904 0 1002700 -410.52904 -410.52904 -4.7027939 -3.48294 -1.9018173 -8.7236244 -410.52904 0 1002800 -410.52904 -410.52904 -1.8768124 -1.2481098 -0.34372222 -4.038605 -410.52904 0 1002900 -410.52904 -410.52904 -0.3839825 -0.24765977 -0.050322343 -0.85396538 -410.52904 0 1003000 -410.52904 -410.52904 -0.69719168 -0.41033776 0.01129693 -1.6925342 -410.52904 0 1003100 -410.52904 -410.52904 -0.35643006 -0.21534651 -0.012359372 -0.84158432 -410.52904 0 1003200 -410.52904 -410.52904 0.0086682072 -0.0075195662 -0.039211964 0.072736152 -410.52904 0 1003300 -410.52904 -410.52904 -0.0045400405 -0.019601021 -0.039029899 0.045010799 -410.52904 0 1003400 -410.52904 -410.52904 0.033794914 0.030872321 0.038187348 0.032325072 -410.52904 0 1003500 -410.52904 -410.52904 0.0072055177 0.0082753114 0.0083133923 0.0050278493 -410.52904 0 1003600 -410.52904 -410.52904 0.0068313695 0.01059961 0.0066196086 0.0032748897 -410.52904 0 1003700 -410.52904 -410.52904 0.0059027902 0.01243696 0.013806454 -0.0085350433 -410.52904 0 1003800 -410.52904 -410.52904 0.0062527645 0.0046594122 0.0050645218 0.0090343595 -410.52904 0 1003900 -410.52904 -410.52904 0.0029718362 0.0037560921 0.0026783186 0.002481098 -410.52904 0 1004000 -410.52904 -410.52904 0.00041710008 -0.0028652213 0.0072230506 -0.0031065291 -410.52904 0 1004100 -410.52904 -410.52904 1.1524956e-05 0.00010551703 -2.7816159e-05 -4.3126007e-05 -410.52904 0 1004129 -410.52904 -410.52904 4.1236576e-05 0.0001542697 -0.00022917156 0.00019861159 -410.52904 0 Loop time of 2.52488 on 1 procs for 1883 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.526738042 -410.52904081 -410.52904081 Force two-norm initial, final = 0.714878 3.01366e-07 Force max component initial, final = 0.573185 1.96002e-07 Final line search alpha, max atom move = 1 1.96002e-07 Iterations, force evaluations = 1883 3765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9767 | 1.9767 | 1.9767 | 0.0 | 78.29 Neigh | 0.26843 | 0.26843 | 0.26843 | 0.0 | 10.63 Comm | 0.079668 | 0.079668 | 0.079668 | 0.0 | 3.16 Output | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.02 Modify | 0.0020671 | 0.0020671 | 0.0020671 | 0.0 | 0.08 Other | | 0.1976 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22636 ave 22636 max 22636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22636 Ave neighs/atom = 195.138 Neighbor list builds = 493 Dangerous builds = 445 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004129 -410.56307 -410.56307 -129.50759 -343.37633 356.72617 -401.87262 -410.56307 0 1004200 -410.56396 -410.56396 3.0295129 5.9525881 3.4011666 -0.26521605 -410.56396 0 1004300 -410.56397 -410.56397 0.96293681 0.70130528 0.51620047 1.6713047 -410.56397 0 1004400 -410.56397 -410.56397 -0.18781168 -0.24572619 -0.10161337 -0.2160955 -410.56397 0 1004500 -410.56397 -410.56397 0.097592389 0.10599891 0.20076408 -0.013985829 -410.56397 0 1004600 -410.56397 -410.56397 0.056964417 0.098442492 0.030277798 0.042172959 -410.56397 0 1004700 -410.56397 -410.56397 8.2538085e-05 9.9046306e-05 0.00011869995 2.9867996e-05 -410.56397 0 1004800 -410.56397 -410.56397 5.725881e-06 -5.1074423e-06 -1.3276184e-05 3.556127e-05 -410.56397 0 1004900 -410.56397 -410.56397 -3.2218634e-09 -2.3831359e-09 -1.593323e-09 -5.6891314e-09 -410.56397 0 1005000 -410.56397 -410.56397 -8.074482e-09 -1.5556514e-08 -4.3982794e-09 -4.2686523e-09 -410.56397 0 1005100 -410.56397 -410.56397 -9.8675227e-09 -1.4288635e-08 -7.4745408e-09 -7.8393921e-09 -410.56397 0 1005200 -410.56397 -410.56397 -4.6745351e-10 -1.1767094e-09 2.1569587e-09 -2.3826098e-09 -410.56397 0 1005289 -410.56397 -410.56397 -3.0432754e-09 2.5075881e-09 -3.1492671e-09 -8.4881473e-09 -410.56397 0 Loop time of 1.41913 on 1 procs for 1160 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.56307025 -410.563967734 -410.563967734 Force two-norm initial, final = 0.555903 8.08633e-12 Force max component initial, final = 0.34381 7.26239e-12 Final line search alpha, max atom move = 1 7.26239e-12 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2348 | 1.2348 | 1.2348 | 0.0 | 87.01 Neigh | 0.020271 | 0.020271 | 0.020271 | 0.0 | 1.43 Comm | 0.039121 | 0.039121 | 0.039121 | 0.0 | 2.76 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.02 Modify | 0.0012724 | 0.0012724 | 0.0012724 | 0.0 | 0.09 Other | | 0.1235 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22652 ave 22652 max 22652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22652 Ave neighs/atom = 195.276 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 : 1005289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005289 -410.57369 -410.57369 -13.712332 -346.09959 399.79472 -94.832133 -410.57369 0 1005300 -410.57386 -410.57386 -25.464337 0.10196988 -35.1232 -41.371779 -410.57386 0 1005400 -410.57388 -410.57388 0.54952655 -0.66677638 0.2278625 2.0874935 -410.57388 0 1005500 -410.57388 -410.57388 -2.0515638 -4.4679801 0.7269959 -2.4137071 -410.57388 0 1005600 -410.57388 -410.57388 -0.22572781 -0.22650305 -0.37738505 -0.073295316 -410.57388 0 1005700 -410.57388 -410.57388 0.035976458 0.077659268 -0.023708773 0.053978879 -410.57388 0 1005800 -410.57388 -410.57388 0.0038594577 0.01582835 0.0010449101 -0.0052948865 -410.57388 0 1005900 -410.57388 -410.57388 0.00041060192 0.0015394745 -0.00019845034 -0.00010921839 -410.57388 0 1005944 -410.57388 -410.57388 0.0010238425 -0.00070707083 0.0016042315 0.0021743668 -410.57388 0 Loop time of 0.782896 on 1 procs for 655 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.573694394 -410.573876637 -410.573876637 Force two-norm initial, final = 0.460812 2.42546e-06 Force max component initial, final = 0.34199 1.86009e-06 Final line search alpha, max atom move = 1 1.86009e-06 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68256 | 0.68256 | 0.68256 | 0.0 | 87.18 Neigh | 0.0099237 | 0.0099237 | 0.0099237 | 0.0 | 1.27 Comm | 0.021597 | 0.021597 | 0.021597 | 0.0 | 2.76 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.09 Other | | 0.06797 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22648 ave 22648 max 22648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22648 Ave neighs/atom = 195.241 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005944 -410.56195 -410.56195 37.673325 -436.72596 414.82305 134.92289 -410.56195 0 1006000 -410.56219 -410.56219 0.44624257 0.10809109 -0.93840165 2.1690383 -410.56219 0 1006100 -410.56219 -410.56219 -1.4793296 -0.35961358 -0.93277509 -3.1456001 -410.56219 0 1006200 -410.56219 -410.56219 -0.00069032581 0.0043621502 -0.0017643624 -0.0046687653 -410.56219 0 1006300 -410.56219 -410.56219 0.0062375343 0.0088993278 0.0080815774 0.0017316976 -410.56219 0 1006400 -410.56219 -410.56219 0.00072073325 0.0005425899 0.00087236045 0.0007472494 -410.56219 0 1006441 -410.56219 -410.56219 1.2679582e-06 -5.8549863e-06 9.8806754e-06 -2.2181459e-07 -410.56219 0 Loop time of 0.61614 on 1 procs for 497 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.561952796 -410.562187463 -410.562187463 Force two-norm initial, final = 0.529424 4.37645e-08 Force max component initial, final = 0.37358 9.09658e-09 Final line search alpha, max atom move = 1 9.09658e-09 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53677 | 0.53677 | 0.53677 | 0.0 | 87.12 Neigh | 0.0081122 | 0.0081122 | 0.0081122 | 0.0 | 1.32 Comm | 0.016967 | 0.016967 | 0.016967 | 0.0 | 2.75 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.09 Other | | 0.05366 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22652 ave 22652 max 22652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22652 Ave neighs/atom = 195.276 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006441 -410.53355 -410.53355 81.63463 -460.32269 386.83762 318.38896 -410.53355 0 1006500 -410.53414 -410.53414 0.30583721 0.3857696 -2.0546203 2.5863624 -410.53414 0 1006600 -410.53415 -410.53415 -0.64653091 -1.3436468 -1.7396502 1.1437044 -410.53415 0 1006700 -410.53415 -410.53415 -0.63234589 -1.2980497 -0.54075362 -0.058234323 -410.53415 0 1006800 -410.53415 -410.53415 0.039452745 0.069425115 0.062604395 -0.013671275 -410.53415 0 1006848 -410.53415 -410.53415 -0.0075021232 -0.043723906 -0.046639029 0.067856566 -410.53415 0 Loop time of 0.541901 on 1 procs for 407 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.533550405 -410.534146938 -410.534146938 Force two-norm initial, final = 0.587775 8.6022e-05 Force max component initial, final = 0.393776 5.80404e-05 Final line search alpha, max atom move = 1 5.80404e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45351 | 0.45351 | 0.45351 | 0.0 | 83.69 Neigh | 0.026391 | 0.026391 | 0.026391 | 0.0 | 4.87 Comm | 0.015634 | 0.015634 | 0.015634 | 0.0 | 2.89 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.09 Other | | 0.04578 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22892 ave 22892 max 22892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22892 Ave neighs/atom = 197.345 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 : 1006848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006848 -410.49573 -410.49573 136.56654 -400.4892 372.5512 437.63761 -410.49573 0 1006900 -410.49662 -410.49662 -5.3966667 -2.9004648 -8.6438736 -4.6456618 -410.49662 0 1007000 -410.49664 -410.49664 1.3425784 0.89994068 1.2519611 1.8758335 -410.49664 0 1007100 -410.49664 -410.49664 0.36077737 0.13224243 0.61359081 0.33649888 -410.49664 0 1007200 -410.49664 -410.49664 -0.0025855362 -0.011371567 -0.0095266534 0.013141612 -410.49664 0 1007300 -410.49664 -410.49664 -0.00013982856 5.7886581e-05 -0.0026535068 0.0021761345 -410.49664 0 1007400 -410.49664 -410.49664 -1.3226304e-05 -0.00010655533 2.7183375e-05 3.9693039e-05 -410.49664 0 1007500 -410.49664 -410.49664 -8.5613735e-08 7.055744e-08 -1.4466643e-06 1.1192656e-06 -410.49664 0 1007600 -410.49664 -410.49664 6.1508095e-08 1.0895882e-08 -7.4131645e-08 2.4776005e-07 -410.49664 0 1007622 -410.49664 -410.49664 -1.6843148e-09 8.1933031e-09 9.8173418e-09 -2.3063589e-08 -410.49664 0 Loop time of 0.966497 on 1 procs for 774 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.495727853 -410.496642934 -410.496642934 Force two-norm initial, final = 0.609186 2.46629e-11 Force max component initial, final = 0.374392 1.97283e-11 Final line search alpha, max atom move = 1 1.97283e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83717 | 0.83717 | 0.83717 | 0.0 | 86.62 Neigh | 0.016369 | 0.016369 | 0.016369 | 0.0 | 1.69 Comm | 0.026733 | 0.026733 | 0.026733 | 0.0 | 2.77 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.09 Other | | 0.08519 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22892 ave 22892 max 22892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22892 Ave neighs/atom = 197.345 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 : 1007622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007622 -410.45502 -410.45502 167.241 -316.16898 348.6099 469.28209 -410.45502 0 1007700 -410.45599 -410.45599 -10.218368 -21.078134 1.4067457 -10.983715 -410.45599 0 1007800 -410.45599 -410.45599 0.76579958 -0.24455591 1.3562769 1.1856778 -410.45599 0 1007900 -410.45599 -410.45599 0.057153628 0.14691157 -0.023481252 0.048030562 -410.45599 0 1008000 -410.45599 -410.45599 8.4387879e-05 -0.0001642436 -0.0011996803 0.0016170875 -410.45599 0 1008100 -410.45599 -410.45599 -1.3951036e-05 -9.8759454e-06 -9.0213063e-06 -2.2955856e-05 -410.45599 0 1008200 -410.45599 -410.45599 -7.1635841e-09 -8.7394866e-07 2.4345376e-07 6.0900415e-07 -410.45599 0 1008300 -410.45599 -410.45599 4.4897959e-10 -3.4396665e-08 2.2023601e-08 1.3720002e-08 -410.45599 0 1008400 -410.45599 -410.45599 -5.6760902e-09 -7.5390053e-09 -1.9756012e-09 -7.5136641e-09 -410.45599 0 1008459 -410.45599 -410.45599 -1.4904478e-09 -7.8369659e-10 -1.8911335e-09 -1.7965135e-09 -410.45599 0 Loop time of 1.03085 on 1 procs for 837 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.455017711 -410.455994763 -410.455994763 Force two-norm initial, final = 0.58067 2.6483e-12 Force max component initial, final = 0.401502 1.61784e-12 Final line search alpha, max atom move = 1 1.61784e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89287 | 0.89287 | 0.89287 | 0.0 | 86.61 Neigh | 0.018761 | 0.018761 | 0.018761 | 0.0 | 1.82 Comm | 0.028533 | 0.028533 | 0.028533 | 0.0 | 2.77 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.09 Other | | 0.08956 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22908 ave 22908 max 22908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22908 Ave neighs/atom = 197.483 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 : 1008459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008459 -410.41652 -410.41652 186.91647 -215.21428 315.66279 460.30091 -410.41652 0 1008500 -410.41738 -410.41738 -5.8493098 -2.7046085 -4.7196511 -10.12367 -410.41738 0 1008600 -410.4174 -410.4174 2.1909418 2.7436032 3.708279 0.12094312 -410.4174 0 1008700 -410.4174 -410.4174 0.59356029 0.070429567 1.0373254 0.67292587 -410.4174 0 1008800 -410.4174 -410.4174 0.57228235 0.40723504 0.052724085 1.2568879 -410.4174 0 1008900 -410.4174 -410.4174 0.024395644 0.00064226157 -0.18530639 0.25785106 -410.4174 0 1009000 -410.4174 -410.4174 0.0012395039 0.00064829001 0.0017601155 0.0013101061 -410.4174 0 1009100 -410.4174 -410.4174 2.2128848e-05 -4.9889041e-05 4.4271988e-05 7.2003597e-05 -410.4174 0 1009193 -410.4174 -410.4174 1.4062598e-07 1.9420721e-07 1.6363508e-07 6.403564e-08 -410.4174 0 Loop time of 0.927174 on 1 procs for 734 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.416524985 -410.417399248 -410.417399248 Force two-norm initial, final = 0.523787 6.13238e-09 Force max component initial, final = 0.39386 1.23265e-09 Final line search alpha, max atom move = 1 1.23265e-09 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80226 | 0.80226 | 0.80226 | 0.0 | 86.53 Neigh | 0.017058 | 0.017058 | 0.017058 | 0.0 | 1.84 Comm | 0.026157 | 0.026157 | 0.026157 | 0.0 | 2.82 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.09 Other | | 0.08072 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22900 ave 22900 max 22900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22900 Ave neighs/atom = 197.414 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 : 1009193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009193 -410.38418 -410.38418 197.95843 -101.43202 278.03339 417.27391 -410.38418 0 1009200 -410.38463 -410.38463 -21.92488 -18.854653 -40.303886 -6.6161016 -410.38463 0 1009300 -410.38483 -410.38483 10.554306 4.9916422 21.050345 5.6209298 -410.38483 0 1009400 -410.38483 -410.38483 0.63750657 0.31277421 0.35958042 1.2401651 -410.38483 0 1009500 -410.38483 -410.38483 0.35553536 0.12825221 0.34305044 0.59530343 -410.38483 0 1009600 -410.38483 -410.38483 0.0032746347 0.13510529 -0.16369639 0.038415007 -410.38483 0 1009700 -410.38483 -410.38483 0.016910255 0.060096716 -0.022366627 0.013000676 -410.38483 0 1009800 -410.38483 -410.38483 0.017675803 0.00014385876 0.037975777 0.014907773 -410.38483 0 1009900 -410.38483 -410.38483 -3.0664529e-05 -0.01036822 0.0097503528 0.00052587321 -410.38483 0 1010000 -410.38483 -410.38483 2.3455276e-05 -4.272902e-06 -5.5297033e-05 0.00012993576 -410.38483 0 1010066 -410.38483 -410.38483 -6.7363575e-08 1.8287319e-07 -5.1260732e-07 1.2764341e-07 -410.38483 0 Loop time of 1.08852 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 = -410.384179923 -410.384829617 -410.384829617 Force two-norm initial, final = 0.447732 7.78164e-10 Force max component initial, final = 0.357089 4.38686e-10 Final line search alpha, max atom move = 1 4.38686e-10 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94554 | 0.94554 | 0.94554 | 0.0 | 86.86 Neigh | 0.016583 | 0.016583 | 0.016583 | 0.0 | 1.52 Comm | 0.030095 | 0.030095 | 0.030095 | 0.0 | 2.76 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.0009656 | 0.0009656 | 0.0009656 | 0.0 | 0.09 Other | | 0.09515 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22880 ave 22880 max 22880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22880 Ave neighs/atom = 197.241 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 : 1010066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010066 -410.36085 -410.36085 183.49483 -9.8638431 217.45315 342.89519 -410.36085 0 1010100 -410.3612 -410.3612 -1.6488825 2.2346929 -6.2159563 -0.96538405 -410.3612 0 1010200 -410.36123 -410.36123 -0.23288739 -0.16611303 -0.40155003 -0.13099912 -410.36123 0 1010300 -410.36123 -410.36123 0.29256449 -0.049905547 0.39584009 0.53175893 -410.36123 0 1010400 -410.36123 -410.36123 0.10588624 0.044769042 0.22702574 0.045863926 -410.36123 0 1010500 -410.36123 -410.36123 -0.0054958493 -0.21910881 0.047784345 0.15483692 -410.36123 0 1010600 -410.36123 -410.36123 2.1771822e-05 -0.00016762338 -0.0014656719 0.0016986107 -410.36123 0 1010638 -410.36123 -410.36123 6.1510188e-05 0.0016880247 -0.0028840173 0.0013805231 -410.36123 0 Loop time of 0.71247 on 1 procs for 572 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.360848072 -410.361226877 -410.361226877 Force two-norm initial, final = 0.354177 3.10687e-06 Force max component initial, final = 0.293479 2.46856e-06 Final line search alpha, max atom move = 1 2.46856e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61397 | 0.61397 | 0.61397 | 0.0 | 86.17 Neigh | 0.015625 | 0.015625 | 0.015625 | 0.0 | 2.19 Comm | 0.020146 | 0.020146 | 0.020146 | 0.0 | 2.83 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.09 Other | | 0.06199 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22864 ave 22864 max 22864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22864 Ave neighs/atom = 197.103 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010638 -410.34891 -410.34891 166.26373 87.719231 154.88076 256.1912 -410.34891 0 1010700 -410.34907 -410.34907 0.074900373 -2.450943 9.1838521 -6.508208 -410.34907 0 1010800 -410.34907 -410.34907 -0.13567975 -0.046772623 -0.23510321 -0.12516341 -410.34907 0 1010900 -410.34907 -410.34907 -0.071156486 -0.079212067 -0.086678422 -0.047578969 -410.34907 0 1011000 -410.34907 -410.34907 0.011011855 -0.0018718254 0.12778966 -0.092882275 -410.34907 0 1011083 -410.34907 -410.34907 -0.0081445432 -0.0046689529 -0.0023217135 -0.017442963 -410.34907 0 Loop time of 0.541695 on 1 procs for 445 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.348906747 -410.349070593 -410.349070593 Force two-norm initial, final = 0.269854 1.87002e-05 Force max component initial, final = 0.2193 1.49318e-05 Final line search alpha, max atom move = 1 1.49318e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46727 | 0.46727 | 0.46727 | 0.0 | 86.26 Neigh | 0.011544 | 0.011544 | 0.011544 | 0.0 | 2.13 Comm | 0.015423 | 0.015423 | 0.015423 | 0.0 | 2.85 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.09 Other | | 0.04689 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22868 ave 22868 max 22868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22868 Ave neighs/atom = 197.138 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 : 1011083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011083 -410.34939 -410.34939 120.95073 146.8416 56.501504 159.50908 -410.34939 0 1011100 -410.34942 -410.34942 -2.8496702 -5.747402 -2.4027681 -0.39884037 -410.34942 0 1011200 -410.34944 -410.34944 -0.9104155 -0.80399701 1.1314257 -3.0586752 -410.34944 0 1011300 -410.34944 -410.34944 0.17240607 0.48863904 0.085683987 -0.057104814 -410.34944 0 1011400 -410.34944 -410.34944 0.08076122 0.069354289 0.11829767 0.054631702 -410.34944 0 1011500 -410.34944 -410.34944 -0.054031469 -0.068428204 -0.01073015 -0.082936054 -410.34944 0 1011600 -410.34944 -410.34944 -0.0016013552 -0.0030523185 -0.00034741513 -0.0014043321 -410.34944 0 1011700 -410.34944 -410.34944 -6.8517804e-05 0.00021749774 -0.00026005693 -0.00016299422 -410.34944 0 1011800 -410.34944 -410.34944 -3.0464382e-06 -3.4160306e-06 -3.2546121e-06 -2.4686718e-06 -410.34944 0 1011900 -410.34944 -410.34944 5.7285941e-08 5.1427656e-08 5.8623788e-08 6.180638e-08 -410.34944 0 1011984 -410.34944 -410.34944 9.4881731e-10 -6.026678e-10 1.7230086e-11 3.4318896e-09 -410.34944 0 Loop time of 1.09917 on 1 procs for 901 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.349388617 -410.34943768 -410.34943768 Force two-norm initial, final = 0.192575 3.9354e-12 Force max component initial, final = 0.136557 2.93818e-12 Final line search alpha, max atom move = 1 2.93818e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9597 | 0.9597 | 0.9597 | 0.0 | 87.31 Neigh | 0.012097 | 0.012097 | 0.012097 | 0.0 | 1.10 Comm | 0.030297 | 0.030297 | 0.030297 | 0.0 | 2.76 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.0010066 | 0.0010066 | 0.0010066 | 0.0 | 0.09 Other | | 0.0959 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 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 : 1011984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011984 -410.36162 -410.36162 69.858598 204.33902 -23.446498 28.683272 -410.36162 0 1012000 -410.36168 -410.36168 -6.4862556 6.8384444 -1.2115509 -25.08566 -410.36168 0 1012100 -410.36169 -410.36169 -0.64652427 -0.53780462 0.27818399 -1.6799522 -410.36169 0 1012200 -410.36169 -410.36169 0.024562384 -0.046494833 -0.16421211 0.2843941 -410.36169 0 1012300 -410.36169 -410.36169 0.34299815 0.2906983 0.45061017 0.28768599 -410.36169 0 1012400 -410.36169 -410.36169 0.00034368092 0.0051593996 0.003083386 -0.0072117428 -410.36169 0 1012500 -410.36169 -410.36169 0.015640895 0.0072869577 0.020529467 0.019106259 -410.36169 0 1012600 -410.36169 -410.36169 -0.0001602015 -0.00052417795 -0.00022061938 0.00026419284 -410.36169 0 1012700 -410.36169 -410.36169 -1.0911721e-05 -0.00015790882 0.00013131241 -6.1387506e-06 -410.36169 0 1012788 -410.36169 -410.36169 6.9828884e-09 7.2169914e-07 -7.5628418e-07 5.5533699e-08 -410.36169 0 Loop time of 0.966826 on 1 procs for 804 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.361619951 -410.361687384 -410.361687384 Force two-norm initial, final = 0.181277 9.50223e-10 Force max component initial, final = 0.174951 6.4759e-10 Final line search alpha, max atom move = 1 6.4759e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84828 | 0.84828 | 0.84828 | 0.0 | 87.74 Neigh | 0.0069001 | 0.0069001 | 0.0069001 | 0.0 | 0.71 Comm | 0.026286 | 0.026286 | 0.026286 | 0.0 | 2.72 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.09 Other | | 0.08435 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22892 ave 22892 max 22892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22892 Ave neighs/atom = 197.345 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 : 1012788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012788 -410.38311 -410.38311 -29.222308 203.51689 -140.8198 -150.36402 -410.38311 0 1012800 -410.38335 -410.38335 27.760886 22.610898 54.84778 5.8239793 -410.38335 0 1012900 -410.38338 -410.38338 -0.26410215 -0.0017320794 0.43070006 -1.2212744 -410.38338 0 1013000 -410.38338 -410.38338 -0.37421308 -0.23164317 -0.37488475 -0.51611132 -410.38338 0 1013100 -410.38338 -410.38338 0.1759139 0.22785288 0.19196616 0.10792266 -410.38338 0 1013184 -410.38338 -410.38338 -0.010411967 0.00093160315 0.008752111 -0.040919615 -410.38338 0 Loop time of 0.491088 on 1 procs for 396 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.383112693 -410.383379056 -410.383379056 Force two-norm initial, final = 0.25662 3.59824e-05 Force max component initial, final = 0.174256 3.50381e-05 Final line search alpha, max atom move = 1 3.50381e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41918 | 0.41918 | 0.41918 | 0.0 | 85.36 Neigh | 0.015784 | 0.015784 | 0.015784 | 0.0 | 3.21 Comm | 0.013945 | 0.013945 | 0.013945 | 0.0 | 2.84 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.09 Other | | 0.04165 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22908 ave 22908 max 22908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22908 Ave neighs/atom = 197.483 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013184 -410.41077 -410.41077 -85.493241 245.00888 -216.55754 -284.93106 -410.41077 0 1013200 -410.41125 -410.41125 78.484379 133.90383 82.079673 19.469631 -410.41125 0 1013300 -410.4113 -410.4113 -0.95301412 -0.50187546 -2.0978636 -0.25930332 -410.4113 0 1013400 -410.4113 -410.4113 -0.049523436 -0.20271028 0.53890471 -0.48476474 -410.4113 0 1013500 -410.4113 -410.4113 0.032936686 0.071918752 0.051287011 -0.024395706 -410.4113 0 1013600 -410.4113 -410.4113 0.023109602 0.018698792 0.012694781 0.037935235 -410.4113 0 1013700 -410.4113 -410.4113 0.015258498 0.018152017 -0.012909691 0.040533169 -410.4113 0 1013776 -410.4113 -410.4113 0.0081468416 0.016232997 0.010051051 -0.0018435238 -410.4113 0 Loop time of 0.762162 on 1 procs for 592 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.410767165 -410.411297372 -410.411297372 Force two-norm initial, final = 0.381766 2.02887e-05 Force max component initial, final = 0.243959 1.3895e-05 Final line search alpha, max atom move = 1 1.3895e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65744 | 0.65744 | 0.65744 | 0.0 | 86.26 Neigh | 0.015236 | 0.015236 | 0.015236 | 0.0 | 2.00 Comm | 0.021284 | 0.021284 | 0.021284 | 0.0 | 2.79 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.09 Other | | 0.0674 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22912 ave 22912 max 22912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22912 Ave neighs/atom = 197.517 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013776 -410.44127 -410.44127 -100.91851 309.62645 -269.78816 -342.59384 -410.44127 0 1013800 -410.44194 -410.44194 -32.263715 -26.611579 -0.23423668 -69.945329 -410.44194 0 1013900 -410.44199 -410.44199 -0.072005632 0.077976648 0.0083438041 -0.30233735 -410.44199 0 1014000 -410.44199 -410.44199 -0.62894284 -0.98526925 -1.0044331 0.10287382 -410.44199 0 1014100 -410.44199 -410.44199 0.019360932 0.00028763447 -0.013961789 0.07175695 -410.44199 0 1014200 -410.44199 -410.44199 -0.015353888 -0.035589798 0.013874672 -0.024346537 -410.44199 0 1014300 -410.44199 -410.44199 -0.0007615834 -0.0040262899 0.0019431003 -0.00020156061 -410.44199 0 1014400 -410.44199 -410.44199 -0.002120189 -0.0028655376 -0.00042665028 -0.0030683791 -410.44199 0 1014500 -410.44199 -410.44199 -0.00025528871 -0.0002060142 -0.00010740204 -0.00045244988 -410.44199 0 1014600 -410.44199 -410.44199 -8.6510234e-08 -2.9778042e-07 -1.2591891e-07 1.6416863e-07 -410.44199 0 1014700 -410.44199 -410.44199 -4.4263238e-08 -6.528299e-08 -2.3366933e-08 -4.4139791e-08 -410.44199 0 1014701 -410.44199 -410.44199 3.6119645e-09 -6.4840915e-09 1.3762292e-08 3.5576928e-09 -410.44199 0 Loop time of 1.1319 on 1 procs for 925 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.44126752 -410.441989557 -410.441989557 Force two-norm initial, final = 0.468677 1.60172e-11 Force max component initial, final = 0.293312 1.17839e-11 Final line search alpha, max atom move = 1 1.17839e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97451 | 0.97451 | 0.97451 | 0.0 | 86.09 Neigh | 0.026479 | 0.026479 | 0.026479 | 0.0 | 2.34 Comm | 0.031896 | 0.031896 | 0.031896 | 0.0 | 2.82 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 0.09 Other | | 0.09778 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22896 ave 22896 max 22896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22896 Ave neighs/atom = 197.379 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 : 1014701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014701 -410.47115 -410.47115 -128.12492 319.11882 -312.9621 -390.53147 -410.47115 0 1014800 -410.47198 -410.47198 2.918359 2.0130095 6.1108089 0.6312586 -410.47198 0 1014900 -410.47198 -410.47198 0.87540003 0.67325957 2.0385592 -0.085618684 -410.47198 0 1015000 -410.47198 -410.47198 -0.83095245 -1.0177408 -0.091579078 -1.3835375 -410.47198 0 1015100 -410.47198 -410.47198 0.93752932 1.1352799 0.21591047 1.4613976 -410.47198 0 1015200 -410.47198 -410.47198 0.033186185 0.033347848 0.058611035 0.0075996733 -410.47198 0 1015300 -410.47198 -410.47198 0.015972936 0.024059408 0.0012939737 0.022565425 -410.47198 0 1015400 -410.47198 -410.47198 0.0026978951 0.00057723569 0.0032502635 0.0042661862 -410.47198 0 1015500 -410.47198 -410.47198 -1.96037e-05 6.0671582e-05 -1.7809886e-05 -0.0001016728 -410.47198 0 1015600 -410.47198 -410.47198 -5.1606947e-09 -9.1967971e-07 -6.8859472e-07 1.5927923e-06 -410.47198 0 1015700 -410.47198 -410.47198 -1.8473182e-08 -2.610881e-08 -8.9990697e-09 -2.0311667e-08 -410.47198 0 1015800 -410.47198 -410.47198 -7.8195083e-09 -8.0153499e-09 -6.605993e-09 -8.8371821e-09 -410.47198 0 1015822 -410.47198 -410.47198 -2.4686498e-08 -2.1279508e-08 -1.9012499e-08 -3.3767487e-08 -410.47198 0 Loop time of 1.37449 on 1 procs for 1121 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.471154113 -410.471979895 -410.471979895 Force two-norm initial, final = 0.518224 3.7922e-11 Force max component initial, final = 0.334328 2.89103e-11 Final line search alpha, max atom move = 1 2.89103e-11 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1884 | 1.1884 | 1.1884 | 0.0 | 86.46 Neigh | 0.0261 | 0.0261 | 0.0261 | 0.0 | 1.90 Comm | 0.03862 | 0.03862 | 0.03862 | 0.0 | 2.81 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.02 Modify | 0.001225 | 0.001225 | 0.001225 | 0.0 | 0.09 Other | | 0.1199 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22920 ave 22920 max 22920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22920 Ave neighs/atom = 197.586 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 : 1015822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015822 -410.49648 -410.49648 -115.5644 336.97664 -331.19714 -352.4727 -410.49648 0 1015900 -410.49713 -410.49713 0.86846703 0.86304317 -0.30728966 2.0496476 -410.49713 0 1016000 -410.49713 -410.49713 0.20559567 0.57268955 0.2189966 -0.17489913 -410.49713 0 1016100 -410.49713 -410.49713 -0.098935639 0.35136016 -0.12730178 -0.52086529 -410.49713 0 1016200 -410.49713 -410.49713 -0.042577119 -0.088914496 -0.09529253 0.056475669 -410.49713 0 1016300 -410.49713 -410.49713 0.0044909962 0.0067026571 0.0019112851 0.0048590465 -410.49713 0 1016400 -410.49713 -410.49713 -2.853533e-05 -2.8565286e-05 -2.8643827e-05 -2.8396876e-05 -410.49713 0 1016500 -410.49713 -410.49713 1.9536542e-06 1.0748704e-06 2.8168481e-06 1.969244e-06 -410.49713 0 1016600 -410.49713 -410.49713 4.5256266e-09 3.4720293e-09 8.3526028e-09 1.7522479e-09 -410.49713 0 1016700 -410.49713 -410.49713 1.8140945e-09 -2.4822169e-10 5.9216147e-10 5.0983436e-09 -410.49713 0 1016715 -410.49713 -410.49713 3.9613553e-09 2.8269462e-09 2.5893485e-09 6.4677711e-09 -410.49713 0 Loop time of 1.08555 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 = -410.496478323 -410.497130467 -410.497130467 Force two-norm initial, final = 0.511902 6.80677e-12 Force max component initial, final = 0.301716 5.53686e-12 Final line search alpha, max atom move = 1 5.53686e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94204 | 0.94204 | 0.94204 | 0.0 | 86.78 Neigh | 0.014882 | 0.014882 | 0.014882 | 0.0 | 1.37 Comm | 0.030683 | 0.030683 | 0.030683 | 0.0 | 2.83 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.09 Other | | 0.09674 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22676 ave 22676 max 22676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22676 Ave neighs/atom = 195.483 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 : 1016715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016715 -410.51127 -410.51127 -62.79193 371.35345 -362.52241 -197.20683 -410.51127 0 1016800 -410.51156 -410.51156 -3.5961668 1.7744682 -7.6005174 -4.9624513 -410.51156 0 1016900 -410.51157 -410.51157 1.7040762 4.30065 1.5389465 -0.72736777 -410.51157 0 1017000 -410.51157 -410.51157 0.45908339 0.54968267 0.79405624 0.033511265 -410.51157 0 1017100 -410.51157 -410.51157 -0.01165699 -0.010725147 -0.0019755226 -0.0222703 -410.51157 0 1017200 -410.51157 -410.51157 -0.024856443 -0.024110118 0.0144917 -0.064950911 -410.51157 0 1017284 -410.51157 -410.51157 -0.02169571 -0.0068376448 -0.0092701712 -0.048979314 -410.51157 0 Loop time of 0.698989 on 1 procs for 569 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.511271024 -410.511568571 -410.511568571 Force two-norm initial, final = 0.477893 4.42255e-05 Force max component initial, final = 0.31785 4.19245e-05 Final line search alpha, max atom move = 1 4.19245e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60157 | 0.60157 | 0.60157 | 0.0 | 86.06 Neigh | 0.015697 | 0.015697 | 0.015697 | 0.0 | 2.25 Comm | 0.019876 | 0.019876 | 0.019876 | 0.0 | 2.84 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.01 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.09 Other | | 0.06115 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22661 ave 22661 max 22661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22661 Ave neighs/atom = 195.353 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 : 1017284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017284 -410.50943 -410.50943 -2.6583139 323.25455 -357.12807 25.898576 -410.50943 0 1017300 -410.50955 -410.50955 -2.581666 3.8863539 -5.1891226 -6.4422292 -410.50955 0 1017400 -410.50955 -410.50955 -2.2962552 -3.215588 -2.0790324 -1.5941452 -410.50955 0 1017500 -410.50955 -410.50955 -1.0208975 -1.3408034 -0.89453887 -0.82735025 -410.50955 0 1017600 -410.50955 -410.50955 -0.7852382 -0.8677987 -0.69456529 -0.79335062 -410.50955 0 1017700 -410.50955 -410.50955 -0.061439238 0.010119298 -0.10025155 -0.094185462 -410.50955 0 1017800 -410.50955 -410.50955 -0.001553344 -0.0010667134 0.0018964417 -0.0054897602 -410.50955 0 1017900 -410.50955 -410.50955 -0.00052165209 -0.00020886684 -0.0014786045 0.00012251506 -410.50955 0 1018000 -410.50955 -410.50955 -0.00034093735 -9.808574e-05 -0.0004394948 -0.00048523153 -410.50955 0 1018100 -410.50955 -410.50955 -7.6832176e-09 -1.3239552e-08 -5.4826873e-09 -4.3274131e-09 -410.50955 0 1018159 -410.50955 -410.50955 7.4398268e-09 -2.5422002e-10 1.0207693e-08 1.2366008e-08 -410.50955 0 Loop time of 1.05018 on 1 procs for 875 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.50943316 -410.509552023 -410.509552023 Force two-norm initial, final = 0.413366 1.77945e-11 Force max component initial, final = 0.305659 1.05836e-11 Final line search alpha, max atom move = 1 1.05836e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91956 | 0.91956 | 0.91956 | 0.0 | 87.56 Neigh | 0.0070944 | 0.0070944 | 0.0070944 | 0.0 | 0.68 Comm | 0.029028 | 0.029028 | 0.029028 | 0.0 | 2.76 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.09 Other | | 0.09337 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22668 ave 22668 max 22668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22668 Ave neighs/atom = 195.414 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 : 1018159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018159 -410.48692 -410.48692 114.88669 342.49854 -315.0407 317.20223 -410.48692 0 1018200 -410.48747 -410.48747 -55.450261 -28.525834 -103.47203 -34.352916 -410.48747 0 1018300 -410.48749 -410.48749 9.6583438 11.285609 13.622308 4.0671149 -410.48749 0 1018400 -410.48749 -410.48749 0.060831862 -0.79359899 1.5696703 -0.59357574 -410.48749 0 1018500 -410.48749 -410.48749 0.14591287 0.28471996 0.033115201 0.11990346 -410.48749 0 1018600 -410.48749 -410.48749 0.035401701 0.022633764 -0.00027439506 0.083845733 -410.48749 0 1018700 -410.48749 -410.48749 0.013536037 0.10971726 0.016037664 -0.085146816 -410.48749 0 1018800 -410.48749 -410.48749 0.0044825194 0.00049478295 0.0081961059 0.0047566694 -410.48749 0 1018900 -410.48749 -410.48749 -4.3940522e-05 -6.9854231e-05 -7.4108718e-05 1.2141383e-05 -410.48749 0 1019000 -410.48749 -410.48749 -4.3788882e-05 -7.7022881e-05 -1.0047653e-05 -4.4296112e-05 -410.48749 0 1019100 -410.48749 -410.48749 -9.6947001e-08 -5.039235e-08 4.8931765e-09 -2.4534183e-07 -410.48749 0 1019200 -410.48749 -410.48749 -5.0882083e-08 -7.1974355e-09 -5.9514593e-08 -8.5934221e-08 -410.48749 0 1019258 -410.48749 -410.48749 -3.6340064e-09 3.3160274e-10 -7.0294287e-09 -4.2041933e-09 -410.48749 0 Loop time of 1.32371 on 1 procs for 1099 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.486919786 -410.487493148 -410.487493148 Force two-norm initial, final = 0.489176 8.29524e-12 Force max component initial, final = 0.293136 6.01854e-12 Final line search alpha, max atom move = 1 6.01854e-12 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1446 | 1.1446 | 1.1446 | 0.0 | 86.47 Neigh | 0.024617 | 0.024617 | 0.024617 | 0.0 | 1.86 Comm | 0.037365 | 0.037365 | 0.037365 | 0.0 | 2.82 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.02 Modify | 0.0011663 | 0.0011663 | 0.0011663 | 0.0 | 0.09 Other | | 0.1157 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22660 ave 22660 max 22660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22660 Ave neighs/atom = 195.345 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019258 -410.44224 -410.44224 201.32817 304.73548 -299.15874 598.40779 -410.44224 0 1019300 -410.44382 -410.44382 27.552843 45.864432 52.599703 -15.805607 -410.44382 0 1019400 -410.44397 -410.44397 13.066616 12.080037 22.919556 4.2002537 -410.44397 0 1019500 -410.44399 -410.44399 3.7765562 5.2637784 9.0479885 -2.9820982 -410.44399 0 1019600 -410.44399 -410.44399 1.380447 1.496694 2.089606 0.55504115 -410.44399 0 1019700 -410.44399 -410.44399 1.4462904 1.8006113 2.9168277 -0.37856777 -410.44399 0 1019800 -410.44399 -410.44399 0.48606432 0.62249169 1.0370771 -0.20137582 -410.44399 0 1019900 -410.44399 -410.44399 1.0186872 1.3023761 2.1678585 -0.41417303 -410.44399 0 1020000 -410.44399 -410.44399 -0.70908975 -0.75886134 -1.0448894 -0.32351849 -410.44399 0 1020100 -410.44399 -410.44399 -0.35338384 -0.45014655 -0.74487073 0.13486575 -410.44399 0 1020200 -410.44399 -410.44399 0.089740297 0.13251339 0.24409588 -0.10738838 -410.44399 0 1020300 -410.44399 -410.44399 0.00078936921 0.0008204796 0.0019591796 -0.00041155154 -410.44399 0 1020400 -410.44399 -410.44399 -7.9183617e-05 -0.0016970442 0.00051050657 0.00094898673 -410.44399 0 1020500 -410.44399 -410.44399 -0.00016841914 -8.389706e-05 -0.00025247725 -0.00016888312 -410.44399 0 1020600 -410.44399 -410.44399 1.9782685e-05 -0.00016170232 -9.9966513e-06 0.00023104703 -410.44399 0 1020601 -410.44399 -410.44399 0.00012720189 -7.5049071e-05 0.00063429998 -0.00017764525 -410.44399 0 Loop time of 1.77984 on 1 procs for 1343 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.442237278 -410.443990752 -410.443990752 Force two-norm initial, final = 0.648988 5.88312e-07 Force max component initial, final = 0.512199 5.43139e-07 Final line search alpha, max atom move = 1 5.43139e-07 Iterations, force evaluations = 1343 2686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4159 | 1.4159 | 1.4159 | 0.0 | 79.55 Neigh | 0.16 | 0.16 | 0.16 | 0.0 | 8.99 Comm | 0.056032 | 0.056032 | 0.056032 | 0.0 | 3.15 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.02 Modify | 0.0014806 | 0.0014806 | 0.0014806 | 0.0 | 0.08 Other | | 0.1461 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22676 ave 22676 max 22676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22676 Ave neighs/atom = 195.483 Neighbor list builds = 306 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020601 -410.3765 -410.3765 252.77966 207.98063 -270.56755 820.92589 -410.3765 0 1020700 -410.37983 -410.37983 -12.973747 -18.517325 -3.4809665 -16.922948 -410.37983 0 1020800 -410.37983 -410.37983 -1.1453273 -1.0403198 -1.312581 -1.083081 -410.37983 0 1020900 -410.37983 -410.37983 0.12627363 0.09670236 0.7118166 -0.42969807 -410.37983 0 1021000 -410.37984 -410.37984 0.12919632 0.25350885 0.25127827 -0.11719816 -410.37984 0 1021100 -410.37984 -410.37984 0.14037145 -0.064652882 0.24169545 0.24407179 -410.37984 0 1021200 -410.37984 -410.37984 -1.7211238e-06 -5.6764569e-05 -0.0012313012 0.0012829024 -410.37984 0 1021300 -410.37984 -410.37984 2.7599311e-07 -7.6548578e-06 1.0441862e-06 7.4386509e-06 -410.37984 0 1021400 -410.37984 -410.37984 8.8639954e-08 1.1240959e-07 1.8959837e-07 -3.60881e-08 -410.37984 0 1021500 -410.37984 -410.37984 2.7072041e-08 1.1091037e-08 5.1062661e-08 1.9062425e-08 -410.37984 0 1021547 -410.37984 -410.37984 -3.3604023e-09 -7.4383492e-09 4.9525576e-09 -7.5954153e-09 -410.37984 0 Loop time of 1.16215 on 1 procs for 946 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.376496363 -410.379835331 -410.379835331 Force two-norm initial, final = 0.794827 1.17001e-11 Force max component initial, final = 0.702782 6.50123e-12 Final line search alpha, max atom move = 1 6.50123e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98807 | 0.98807 | 0.98807 | 0.0 | 85.02 Neigh | 0.038179 | 0.038179 | 0.038179 | 0.0 | 3.29 Comm | 0.033393 | 0.033393 | 0.033393 | 0.0 | 2.87 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 0.09 Other | | 0.1013 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 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 : 1021547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021547 -410.29352 -410.29352 301.21706 129.36097 -234.24011 1008.5303 -410.29352 0 1021600 -410.29851 -410.29851 -32.323554 -30.385734 35.039491 -101.62442 -410.29851 0 1021700 -410.2986 -410.2986 -3.830525 -5.4094423 -4.8258838 -1.2562488 -410.2986 0 1021800 -410.2986 -410.2986 -0.041554483 -0.039005685 -0.085623783 -3.3980762e-05 -410.2986 0 1021900 -410.2986 -410.2986 1.0929467 0.62900627 1.2731824 1.3766514 -410.2986 0 1022000 -410.2986 -410.2986 -0.27114377 -0.52154506 -0.45449993 0.16261369 -410.2986 0 1022100 -410.2986 -410.2986 0.083046838 0.070434818 0.079540272 0.099165426 -410.2986 0 1022200 -410.2986 -410.2986 0.00054282122 0.00063900815 0.0016916507 -0.00070219521 -410.2986 0 1022251 -410.2986 -410.2986 -0.014950571 -0.017705125 -0.024829834 -0.0023167533 -410.2986 0 Loop time of 0.870815 on 1 procs for 704 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.293522832 -410.298604031 -410.298604031 Force two-norm initial, final = 0.938661 2.62661e-05 Force max component initial, final = 0.863553 2.1269e-05 Final line search alpha, max atom move = 1 2.1269e-05 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73181 | 0.73181 | 0.73181 | 0.0 | 84.04 Neigh | 0.038405 | 0.038405 | 0.038405 | 0.0 | 4.41 Comm | 0.025579 | 0.025579 | 0.025579 | 0.0 | 2.94 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.09 Other | | 0.07408 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22780 ave 22780 max 22780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22780 Ave neighs/atom = 196.379 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 : 1022251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022251 -410.2001 -410.2001 330.85566 75.610046 -212.96492 1129.9218 -410.2001 0 1022300 -410.20635 -410.20635 -6.0713444 4.0080731 -8.8051608 -13.416945 -410.20635 0 1022400 -410.20651 -410.20651 -1.5005974 -0.58357017 0.40654009 -4.324762 -410.20651 0 1022500 -410.20651 -410.20651 1.6869945 3.6966981 4.2665869 -2.9023014 -410.20651 0 1022600 -410.20651 -410.20651 0.16774263 0.34914372 0.062918271 0.091165905 -410.20651 0 1022700 -410.20651 -410.20651 0.043918454 0.040500951 0.04510482 0.046149591 -410.20651 0 1022800 -410.20651 -410.20651 0.00037071969 0.00083512332 0.011111856 -0.010834821 -410.20651 0 1022900 -410.20651 -410.20651 3.7592085e-05 -0.00075384102 -0.00060386789 0.0014704852 -410.20651 0 1022971 -410.20651 -410.20651 -1.022776e-05 0.00049552232 -0.00040870646 -0.00011749915 -410.20651 0 Loop time of 0.906969 on 1 procs for 720 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.200095503 -410.20651241 -410.20651241 Force two-norm initial, final = 1.0396 5.92654e-07 Force max component initial, final = 0.967723 4.2454e-07 Final line search alpha, max atom move = 1 4.2454e-07 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75141 | 0.75141 | 0.75141 | 0.0 | 82.85 Neigh | 0.051229 | 0.051229 | 0.051229 | 0.0 | 5.65 Comm | 0.02704 | 0.02704 | 0.02704 | 0.0 | 2.98 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.09 Other | | 0.07637 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22784 ave 22784 max 22784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22784 Ave neighs/atom = 196.414 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 : 1022971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022971 -410.10327 -410.10327 277.11362 -102.13692 -213.45281 1146.9306 -410.10327 0 1023000 -410.10967 -410.10967 -165.95792 -175.50856 -92.620362 -229.74483 -410.10967 0 1023100 -410.1099 -410.1099 0.21989298 -0.68043364 1.0861038 0.25400884 -410.1099 0 1023200 -410.1099 -410.1099 -0.3488173 -0.14025418 -1.5245594 0.61836167 -410.1099 0 1023300 -410.1099 -410.1099 0.11572721 0.015878142 0.21818857 0.11311492 -410.1099 0 1023400 -410.1099 -410.1099 -0.012064414 -0.0041195644 -0.0032435189 -0.028830159 -410.1099 0 1023479 -410.1099 -410.1099 0.0040568499 0.013265779 0.0077824483 -0.0088776772 -410.1099 0 Loop time of 0.650841 on 1 procs for 508 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.10327026 -410.10989892 -410.10989892 Force two-norm initial, final = 1.05871 1.63514e-05 Force max component initial, final = 0.98258 1.13694e-05 Final line search alpha, max atom move = 1 1.13694e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54428 | 0.54428 | 0.54428 | 0.0 | 83.63 Neigh | 0.03079 | 0.03079 | 0.03079 | 0.0 | 4.73 Comm | 0.019325 | 0.019325 | 0.019325 | 0.0 | 2.97 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.09 Other | | 0.05577 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22764 ave 22764 max 22764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22764 Ave neighs/atom = 196.241 Neighbor list builds = 57 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023479 -410.00676 -410.00676 143.75921 -431.30468 -221.05364 1083.636 -410.00676 0 1023500 -410.0123 -410.0123 -124.19942 10.568969 -293.79018 -89.377041 -410.0123 0 1023600 -410.01279 -410.01279 -16.089777 -23.200652 -6.5901254 -18.478553 -410.01279 0 1023700 -410.0128 -410.0128 -0.72666622 -0.9857411 -0.60293395 -0.59132361 -410.0128 0 1023800 -410.0128 -410.0128 0.068519837 -0.011764949 -0.040240797 0.25756526 -410.0128 0 1023900 -410.0128 -410.0128 -0.00071430393 0.0010637241 -0.0018500677 -0.0013565683 -410.0128 0 1023968 -410.0128 -410.0128 -0.00021620742 -0.0026370451 0.00052438517 0.0014640377 -410.0128 0 Loop time of 0.604284 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 = -410.006759811 -410.012796268 -410.012796268 Force two-norm initial, final = 1.06792 2.65808e-06 Force max component initial, final = 0.928595 2.26083e-06 Final line search alpha, max atom move = 1 2.26083e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49923 | 0.49923 | 0.49923 | 0.0 | 82.62 Neigh | 0.035961 | 0.035961 | 0.035961 | 0.0 | 5.95 Comm | 0.018434 | 0.018434 | 0.018434 | 0.0 | 3.05 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.09 Other | | 0.05 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22748 ave 22748 max 22748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22748 Ave neighs/atom = 196.103 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 : 1023968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023968 -409.91431 -409.91431 104.22318 -497.62888 -208.2086 1018.507 -409.91431 0 1024000 -409.91939 -409.91939 21.336651 21.930739 31.117718 10.961496 -409.91939 0 1024100 -409.91969 -409.91969 0.59736567 0.42714897 0.54927884 0.81566921 -409.91969 0 1024200 -409.91969 -409.91969 0.080686608 0.19355256 -0.023097165 0.071604427 -409.91969 0 1024300 -409.91969 -409.91969 0.0060886227 0.0076015645 0.00938814 0.0012761637 -409.91969 0 1024356 -409.91969 -409.91969 -1.1081317e-05 -8.2031523e-06 0.00016769146 -0.00019273226 -409.91969 0 Loop time of 0.495306 on 1 procs for 388 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.914309873 -409.919690795 -409.919690795 Force two-norm initial, final = 1.03499 1.56194e-06 Force max component initial, final = 0.872939 3.56797e-07 Final line search alpha, max atom move = 1 3.56797e-07 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40723 | 0.40723 | 0.40723 | 0.0 | 82.22 Neigh | 0.031136 | 0.031136 | 0.031136 | 0.0 | 6.29 Comm | 0.014989 | 0.014989 | 0.014989 | 0.0 | 3.03 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.09 Other | | 0.04144 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22740 ave 22740 max 22740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22740 Ave neighs/atom = 196.034 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 : 1024356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024356 -409.92733 -409.92733 -16.583055 -3.7295238 45.581095 -91.600735 -409.92733 0 1024400 -409.92736 -409.92736 -5.8957478 -3.0989247 -13.403205 -1.1851141 -409.92736 0 1024500 -409.92736 -409.92736 -0.066567987 -0.90335069 0.39563605 0.30801068 -409.92736 0 1024600 -409.92736 -409.92736 -0.011688737 -0.0034620632 -0.018443759 -0.013160387 -409.92736 0 1024700 -409.92736 -409.92736 -0.012568634 -0.0070783637 -0.043603756 0.012976217 -409.92736 0 1024800 -409.92736 -409.92736 1.4723808e-06 1.5002226e-06 1.4731476e-06 1.4437723e-06 -409.92736 0 1024894 -409.92736 -409.92736 7.0470752e-09 2.2197549e-08 -4.7063987e-08 4.6007664e-08 -409.92736 0 Loop time of 0.690241 on 1 procs for 538 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.927325033 -409.927364366 -409.927364366 Force two-norm initial, final = 0.091115 5.97729e-11 Force max component initial, final = 0.0785204 4.03415e-11 Final line search alpha, max atom move = 1 4.03415e-11 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60088 | 0.60088 | 0.60088 | 0.0 | 87.05 Neigh | 0.0067716 | 0.0067716 | 0.0067716 | 0.0 | 0.98 Comm | 0.019356 | 0.019356 | 0.019356 | 0.0 | 2.80 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.09 Other | | 0.0625 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22764 ave 22764 max 22764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22764 Ave neighs/atom = 196.241 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024894 -409.83766 -409.83766 103.27397 -462.69924 -174.13887 946.66002 -409.83766 0 1024900 -409.84117 -409.84117 43.885641 55.001411 -78.929679 155.58519 -409.84117 0 1025000 -409.84215 -409.84215 -5.7083272 -7.4288996 -2.714921 -6.9811609 -409.84215 0 1025100 -409.84217 -409.84217 2.2138213 4.0614486 1.5161226 1.0638927 -409.84217 0 1025200 -409.84217 -409.84217 -0.015835576 0.089779097 -0.39260555 0.25531973 -409.84217 0 1025300 -409.84217 -409.84217 -0.0015292229 0.0025976093 0.0031142226 -0.010299501 -409.84217 0 1025400 -409.84217 -409.84217 -0.0041649857 -0.0057127948 -0.0022241305 -0.0045580316 -409.84217 0 1025500 -409.84217 -409.84217 -1.2043098e-05 -3.8838503e-05 -4.7725732e-06 7.4817832e-06 -409.84217 0 1025600 -409.84217 -409.84217 8.2180026e-07 8.1470165e-07 8.4367586e-07 8.0702328e-07 -409.84217 0 1025700 -409.84217 -409.84217 1.1771615e-09 8.0121409e-09 -6.5514471e-10 -3.8255118e-09 -409.84217 0 1025747 -409.84217 -409.84217 1.3632766e-10 7.8331525e-10 1.7616969e-10 -5.5050197e-10 -409.84217 0 Loop time of 1.05324 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 = -409.83765853 -409.842168443 -409.842168443 Force two-norm initial, final = 0.958676 2.11171e-12 Force max component initial, final = 0.811464 6.71742e-13 Final line search alpha, max atom move = 1 6.71742e-13 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89978 | 0.89978 | 0.89978 | 0.0 | 85.43 Neigh | 0.031178 | 0.031178 | 0.031178 | 0.0 | 2.96 Comm | 0.029933 | 0.029933 | 0.029933 | 0.0 | 2.84 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.09 Other | | 0.09125 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22960 ave 22960 max 22960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22960 Ave neighs/atom = 197.931 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 : 1025747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025747 -409.76282 -409.76282 92.120418 -418.24066 -150.91263 845.51454 -409.76282 0 1025800 -409.7663 -409.7663 -1.3323038 -62.302291 -14.782782 73.088162 -409.7663 0 1025900 -409.76637 -409.76637 -1.9357529 -0.91599023 -1.9304492 -2.9608194 -409.76637 0 1026000 -409.76637 -409.76637 -1.1097099 -3.0166628 -1.4484337 1.1359669 -409.76637 0 1026100 -409.76637 -409.76637 0.289619 0.2173507 0.48223089 0.16927542 -409.76637 0 1026200 -409.76637 -409.76637 0.026690006 -0.057009323 0.073943556 0.063135785 -409.76637 0 1026300 -409.76637 -409.76637 0.063081831 0.14856394 -0.019435202 0.060116759 -409.76637 0 1026400 -409.76637 -409.76637 0.0096155903 0.0038542515 0.012364581 0.012627939 -409.76637 0 1026500 -409.76637 -409.76637 -0.00054130705 -0.00044127467 -0.00017412137 -0.0010085251 -409.76637 0 1026529 -409.76637 -409.76637 2.9041389e-05 -0.00025395368 -0.00013145166 0.00047252951 -409.76637 0 Loop time of 1.00678 on 1 procs for 782 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.762818588 -409.766368318 -409.766368318 Force two-norm initial, final = 0.857448 4.75682e-07 Force max component initial, final = 0.724868 4.05012e-07 Final line search alpha, max atom move = 1 4.05012e-07 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83849 | 0.83849 | 0.83849 | 0.0 | 83.28 Neigh | 0.051804 | 0.051804 | 0.051804 | 0.0 | 5.15 Comm | 0.029732 | 0.029732 | 0.029732 | 0.0 | 2.95 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.09 Other | | 0.08568 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22972 ave 22972 max 22972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22972 Ave neighs/atom = 198.034 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 : 1026529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026529 -409.69881 -409.69881 85.665728 -353.80403 -125.57855 736.37977 -409.69881 0 1026600 -409.7014 -409.7014 -6.0338184 -27.066902 18.012808 -9.0473609 -409.7014 0 1026700 -409.70143 -409.70143 0.8050297 0.12745869 0.51996712 1.7676633 -409.70143 0 1026800 -409.70143 -409.70143 0.61888411 -0.43057952 0.31874563 1.9684862 -409.70143 0 1026900 -409.70143 -409.70143 0.040569349 0.25723373 0.16153954 -0.29706522 -409.70143 0 1027000 -409.70143 -409.70143 -0.024048958 -0.0048988364 -0.023139613 -0.044108426 -409.70143 0 1027100 -409.70143 -409.70143 -0.016969168 -0.023543062 -0.02387188 -0.0034925608 -409.70143 0 1027150 -409.70143 -409.70143 -0.0053602047 -0.0031297976 -0.0063435374 -0.0066072789 -409.70143 0 Loop time of 0.811561 on 1 procs for 621 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.69881159 -409.7014348 -409.7014348 Force two-norm initial, final = 0.741626 1.65259e-05 Force max component initial, final = 0.631388 5.66417e-06 Final line search alpha, max atom move = 1 5.66417e-06 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67466 | 0.67466 | 0.67466 | 0.0 | 83.13 Neigh | 0.04323 | 0.04323 | 0.04323 | 0.0 | 5.33 Comm | 0.023772 | 0.023772 | 0.023772 | 0.0 | 2.93 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.09 Other | | 0.06906 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22996 ave 22996 max 22996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22996 Ave neighs/atom = 198.241 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 : 1027150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027150 -409.64653 -409.64653 73.982594 -283.58578 -103.6806 609.21416 -409.64653 0 1027200 -409.64825 -409.64825 -42.706884 -64.237135 0.65874941 -64.542265 -409.64825 0 1027300 -409.6483 -409.6483 -0.25812003 -0.43678574 -0.25219888 -0.085375482 -409.6483 0 1027400 -409.6483 -409.6483 -0.093746402 0.07863051 -0.16159609 -0.19827362 -409.6483 0 1027500 -409.6483 -409.6483 -0.012509626 0.028767088 -0.0074947443 -0.058801223 -409.6483 0 1027511 -409.6483 -409.6483 -0.0036320197 0.0056469649 -0.00837121 -0.008171814 -409.6483 0 Loop time of 0.48428 on 1 procs for 361 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.64653198 -409.648296 -409.648296 Force two-norm initial, final = 0.609943 2.46363e-05 Force max component initial, final = 0.522416 7.17916e-06 Final line search alpha, max atom move = 1 7.17916e-06 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4029 | 0.4029 | 0.4029 | 0.0 | 83.20 Neigh | 0.025272 | 0.025272 | 0.025272 | 0.0 | 5.22 Comm | 0.014179 | 0.014179 | 0.014179 | 0.0 | 2.93 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.09 Other | | 0.04142 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22996 ave 22996 max 22996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22996 Ave neighs/atom = 198.241 Neighbor list builds = 45 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 : 1027511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027511 -409.6065 -409.6065 58.339587 -209.77682 -84.680175 469.47576 -409.6065 0 1027600 -409.60754 -409.60754 0.18749994 -0.84794886 6.1652783 -4.7548297 -409.60754 0 1027700 -409.60754 -409.60754 0.084839467 0.16716133 0.15383659 -0.06647951 -409.60754 0 1027800 -409.60754 -409.60754 -0.00088894731 0.003294 0.022286925 -0.028247767 -409.60754 0 1027900 -409.60754 -409.60754 0.01381121 0.013957476 0.010887242 0.016588912 -409.60754 0 1028000 -409.60754 -409.60754 4.5266033e-05 6.5706069e-05 2.9224447e-05 4.0867585e-05 -409.60754 0 1028100 -409.60754 -409.60754 7.4933845e-08 4.9965819e-08 9.4179526e-08 8.0656191e-08 -409.60754 0 1028200 -409.60754 -409.60754 -1.7992473e-08 -2.4915047e-08 -2.7916219e-09 -2.627075e-08 -409.60754 0 1028238 -409.60754 -409.60754 -4.4688508e-09 -5.2661242e-09 -1.3639433e-09 -6.7764848e-09 -409.60754 0 Loop time of 0.887473 on 1 procs for 727 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.606498666 -409.607538048 -409.607538048 Force two-norm initial, final = 0.467536 7.77524e-12 Force max component initial, final = 0.402628 5.81096e-12 Final line search alpha, max atom move = 1 5.81096e-12 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76315 | 0.76315 | 0.76315 | 0.0 | 85.99 Neigh | 0.021665 | 0.021665 | 0.021665 | 0.0 | 2.44 Comm | 0.025237 | 0.025237 | 0.025237 | 0.0 | 2.84 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.09 Other | | 0.07645 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23024 ave 23024 max 23024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23024 Ave neighs/atom = 198.483 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028238 -409.57903 -409.57903 40.401142 -133.51546 -67.716395 322.43528 -409.57903 0 1028300 -409.57952 -409.57952 -6.8944883 -3.0445711 15.94034 -33.579234 -409.57952 0 1028400 -409.57952 -409.57952 -0.90428849 -0.48370929 -1.943721 -0.28543521 -409.57952 0 1028500 -409.57952 -409.57952 -0.18822946 -0.33996304 -0.5739085 0.34918315 -409.57952 0 1028600 -409.57952 -409.57952 0.041958207 0.12903753 -0.062254328 0.05909142 -409.57952 0 1028700 -409.57952 -409.57952 -0.023466078 -0.020270878 -0.033380358 -0.016746997 -409.57952 0 1028800 -409.57952 -409.57952 -0.0047297995 0.0013985226 -0.012175042 -0.0034128794 -409.57952 0 1028900 -409.57952 -409.57952 0.00018221769 0.00030869557 8.8837094e-05 0.00014912041 -409.57952 0 1029000 -409.57952 -409.57952 -4.6241252e-09 -1.2106825e-08 1.7630913e-08 -1.9396464e-08 -409.57952 0 1029073 -409.57952 -409.57952 7.0864221e-09 1.2769565e-09 9.7891736e-09 1.0193136e-08 -409.57952 0 Loop time of 0.970927 on 1 procs for 835 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.579030001 -409.579522105 -409.579522105 Force two-norm initial, final = 0.319142 1.43528e-11 Force max component initial, final = 0.276547 8.74182e-12 Final line search alpha, max atom move = 1 8.74182e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84464 | 0.84464 | 0.84464 | 0.0 | 86.99 Neigh | 0.016202 | 0.016202 | 0.016202 | 0.0 | 1.67 Comm | 0.026817 | 0.026817 | 0.026817 | 0.0 | 2.76 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.09 Other | | 0.08225 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23176 ave 23176 max 23176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23176 Ave neighs/atom = 199.793 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 : 1029073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029073 -409.56432 -409.56432 21.463259 -55.687653 -52.110528 172.18796 -409.56432 0 1029100 -409.56446 -409.56446 -1.0993947 0.30490583 -1.3954574 -2.2076326 -409.56446 0 1029200 -409.56446 -409.56446 1.6302477 1.2693575 1.305341 2.3160446 -409.56446 0 1029300 -409.56446 -409.56446 0.15995571 0.30342453 0.036520376 0.13992222 -409.56446 0 1029400 -409.56446 -409.56446 -0.070410843 -0.084817062 -0.075621098 -0.050794368 -409.56446 0 1029500 -409.56446 -409.56446 0.001867673 -0.0044812852 0.0004313789 0.0096529254 -409.56446 0 1029600 -409.56446 -409.56446 0.0018257401 0.0016973757 -0.00022789548 0.0040077401 -409.56446 0 1029700 -409.56446 -409.56446 0.00044396001 -0.00026475959 0.00019473871 0.0014019009 -409.56446 0 1029800 -409.56446 -409.56446 -2.7663168e-06 7.5921288e-05 8.2136405e-05 -0.00016635664 -409.56446 0 1029900 -409.56446 -409.56446 7.4315365e-09 -7.5301559e-07 8.4700134e-07 -7.1691141e-08 -409.56446 0 1030000 -409.56446 -409.56446 -7.867228e-10 1.4970747e-09 -1.1410363e-09 -2.7162068e-09 -409.56446 0 1030017 -409.56446 -409.56446 8.0584837e-09 4.2272613e-09 1.3746118e-08 6.2020721e-09 -409.56446 0 Loop time of 1.14638 on 1 procs for 944 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.564317596 -409.564463266 -409.564463266 Force two-norm initial, final = 0.169463 1.35735e-11 Force max component initial, final = 0.147691 1.1791e-11 Final line search alpha, max atom move = 1 1.1791e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0022 | 1.0022 | 1.0022 | 0.0 | 87.42 Neigh | 0.010952 | 0.010952 | 0.010952 | 0.0 | 0.96 Comm | 0.031651 | 0.031651 | 0.031651 | 0.0 | 2.76 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.0010548 | 0.0010548 | 0.0010548 | 0.0 | 0.09 Other | | 0.1003 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23168 ave 23168 max 23168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23168 Ave neighs/atom = 199.724 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030017 -409.56247 -409.56247 2.608703 22.993629 -37.252963 22.085443 -409.56247 0 1030100 -409.56248 -409.56248 -0.0087036574 -0.99985953 0.030818189 0.94293036 -409.56248 0 1030200 -409.56248 -409.56248 0.16249071 0.094141948 0.030167206 0.36316298 -409.56248 0 1030300 -409.56248 -409.56248 -0.013727538 0.025108973 0.020425878 -0.086717464 -409.56248 0 1030400 -409.56248 -409.56248 0.0025264411 0.0015696042 0.002893732 0.0031159871 -409.56248 0 1030464 -409.56248 -409.56248 -0.0019594165 -0.0020466331 -0.0027438847 -0.0010877319 -409.56248 0 Loop time of 0.542879 on 1 procs for 447 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.562470088 -409.562479863 -409.562479863 Force two-norm initial, final = 0.044083 3.09094e-06 Force max component initial, final = 0.031954 2.35366e-06 Final line search alpha, max atom move = 1 2.35366e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47898 | 0.47898 | 0.47898 | 0.0 | 88.23 Neigh | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.16 Comm | 0.014794 | 0.014794 | 0.014794 | 0.0 | 2.73 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.01 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.09 Other | | 0.04765 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23168 ave 23168 max 23168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23168 Ave neighs/atom = 199.724 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030464 -409.57353 -409.57353 -15.200216 101.97174 -22.600673 -124.97172 -409.57353 0 1030500 -409.57361 -409.57361 8.9081806 15.825811 0.54837891 10.350352 -409.57361 0 1030600 -409.57362 -409.57362 -2.2338027 -4.0834895 0.019334938 -2.6372535 -409.57362 0 1030700 -409.57362 -409.57362 0.036611706 -0.3417272 0.0027471324 0.44881519 -409.57362 0 1030800 -409.57362 -409.57362 -0.38914974 -0.43592627 -0.44277719 -0.28874577 -409.57362 0 1030900 -409.57362 -409.57362 0.033519759 -0.016608481 0.15626883 -0.039101073 -409.57362 0 1031000 -409.57362 -409.57362 0.0076531161 0.025057577 0.003058477 -0.0051567063 -409.57362 0 1031100 -409.57362 -409.57362 0.0034967738 0.0015586502 0.0074727745 0.0014588967 -409.57362 0 1031200 -409.57362 -409.57362 0.00068962029 0.00013159213 0.0012019164 0.00073535231 -409.57362 0 1031300 -409.57362 -409.57362 -6.6503956e-09 -4.2918944e-08 4.9010867e-08 -2.604311e-08 -409.57362 0 1031400 -409.57362 -409.57362 -2.4877156e-09 -1.7587416e-08 1.5080233e-08 -4.9559639e-09 -409.57362 0 1031453 -409.57362 -409.57362 -4.376927e-09 -4.875243e-09 -2.9135142e-09 -5.3420237e-09 -409.57362 0 Loop time of 1.20876 on 1 procs for 989 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.573533842 -409.573618372 -409.573618372 Force two-norm initial, final = 0.144771 6.86112e-12 Force max component initial, final = 0.107196 4.58231e-12 Final line search alpha, max atom move = 1 4.58231e-12 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0586 | 1.0586 | 1.0586 | 0.0 | 87.58 Neigh | 0.010921 | 0.010921 | 0.010921 | 0.0 | 0.90 Comm | 0.032963 | 0.032963 | 0.032963 | 0.0 | 2.73 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.02 Modify | 0.0010796 | 0.0010796 | 0.0010796 | 0.0 | 0.09 Other | | 0.1049 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23156 ave 23156 max 23156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23156 Ave neighs/atom = 199.621 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 : 1031453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031453 -409.59749 -409.59749 -31.017619 180.80418 -7.6153347 -266.24171 -409.59749 0 1031500 -409.59785 -409.59785 -10.901351 -11.365466 -4.5776991 -16.760887 -409.59785 0 1031600 -409.59786 -409.59786 0.43086576 0.73851616 0.91865922 -0.3645781 -409.59786 0 1031700 -409.59786 -409.59786 0.76250038 1.0532966 1.1312769 0.10292764 -409.59786 0 1031800 -409.59786 -409.59786 0.57387629 0.73928369 0.81895627 0.16338892 -409.59786 0 1031900 -409.59786 -409.59786 0.028518702 0.0086319914 0.062775862 0.014148251 -409.59786 0 1032000 -409.59786 -409.59786 -0.0011639679 -0.0072084034 -0.0050410617 0.0087575615 -409.59786 0 1032100 -409.59786 -409.59786 -0.0016296214 -0.0016644181 -0.0016733624 -0.0015510836 -409.59786 0 1032145 -409.59786 -409.59786 -0.0003775802 -0.00029471505 -0.00030630576 -0.00053171978 -409.59786 0 Loop time of 0.887829 on 1 procs for 692 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.597494843 -409.597856984 -409.597856984 Force two-norm initial, final = 0.287076 5.86287e-07 Force max component initial, final = 0.228367 4.56108e-07 Final line search alpha, max atom move = 1 4.56108e-07 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76216 | 0.76216 | 0.76216 | 0.0 | 85.85 Neigh | 0.022436 | 0.022436 | 0.022436 | 0.0 | 2.53 Comm | 0.025243 | 0.025243 | 0.025243 | 0.0 | 2.84 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.09 Other | | 0.07706 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23168 ave 23168 max 23168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23168 Ave neighs/atom = 199.724 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 : 1032145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032145 -409.63426 -409.63426 -43.850767 259.09874 8.2461877 -398.89723 -409.63426 0 1032200 -409.63506 -409.63506 -8.6425888 3.4578267 1.8748304 -31.260423 -409.63506 0 1032300 -409.63508 -409.63508 -4.5850389 -0.55899977 -0.84275407 -12.353363 -409.63508 0 1032400 -409.63509 -409.63509 -0.17831484 -0.67164262 -0.74052681 0.8772249 -409.63509 0 1032500 -409.63509 -409.63509 0.0073036598 -0.072462741 0.044930177 0.049443544 -409.63509 0 1032600 -409.63509 -409.63509 0.08245174 0.087911014 -0.031809045 0.19125325 -409.63509 0 1032700 -409.63509 -409.63509 -0.0015609191 -0.010791118 -0.010281076 0.016389437 -409.63509 0 1032800 -409.63509 -409.63509 0.00066843306 -0.00096719551 0.00075589331 0.0022166014 -409.63509 0 1032900 -409.63509 -409.63509 -6.5840831e-08 2.5116035e-07 3.8492301e-07 -8.3360585e-07 -409.63509 0 1033000 -409.63509 -409.63509 -4.3645719e-09 -7.7951061e-09 4.3468582e-09 -9.645468e-09 -409.63509 0 1033025 -409.63509 -409.63509 2.4837638e-08 1.7603292e-08 4.5417576e-08 1.1492047e-08 -409.63509 0 Loop time of 1.15241 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 = -409.634261837 -409.635088328 -409.635088328 Force two-norm initial, final = 0.424768 4.33129e-11 Force max component initial, final = 0.342135 3.89544e-11 Final line search alpha, max atom move = 1 3.89544e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9218 | 0.9218 | 0.9218 | 0.0 | 79.99 Neigh | 0.10263 | 0.10263 | 0.10263 | 0.0 | 8.91 Comm | 0.035543 | 0.035543 | 0.035543 | 0.0 | 3.08 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.00097942 | 0.00097942 | 0.00097942 | 0.0 | 0.08 Other | | 0.09126 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23024 ave 23024 max 23024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23024 Ave neighs/atom = 198.483 Neighbor list builds = 194 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 : 1033025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033025 -409.68363 -409.68363 -52.554174 336.50205 25.597442 -519.76201 -409.68363 0 1033100 -409.68507 -409.68507 1.5023752 -0.61304855 -0.53082475 5.650999 -409.68507 0 1033200 -409.68508 -409.68508 -0.057418286 0.037690971 -0.1851412 -0.024804634 -409.68508 0 1033300 -409.68508 -409.68508 0.16909537 0.14057043 0.23235446 0.13436122 -409.68508 0 1033400 -409.68508 -409.68508 -0.01437566 -0.015178929 -0.012898852 -0.015049198 -409.68508 0 1033500 -409.68508 -409.68508 -0.00023242737 -0.00060617432 0.00036035102 -0.0004514588 -409.68508 0 1033600 -409.68508 -409.68508 -2.2758034e-06 -4.9212536e-07 9.1601266e-06 -1.5495411e-05 -409.68508 0 1033700 -409.68508 -409.68508 2.9421388e-07 2.6880419e-07 3.648672e-07 2.4897024e-07 -409.68508 0 1033800 -409.68508 -409.68508 -6.064024e-09 -1.5078177e-08 -1.9778627e-10 -2.916109e-09 -409.68508 0 1033900 -409.68508 -409.68508 1.5638181e-08 1.4716151e-08 1.203284e-08 2.0165552e-08 -409.68508 0 1033958 -409.68508 -409.68508 1.6173437e-08 1.3742194e-08 8.695265e-09 2.6082852e-08 -409.68508 0 Loop time of 1.13796 on 1 procs for 933 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.683628622 -409.685079401 -409.685079401 Force two-norm initial, final = 0.553736 2.71287e-11 Force max component initial, final = 0.445769 2.23728e-11 Final line search alpha, max atom move = 1 2.23728e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98549 | 0.98549 | 0.98549 | 0.0 | 86.60 Neigh | 0.021597 | 0.021597 | 0.021597 | 0.0 | 1.90 Comm | 0.03152 | 0.03152 | 0.03152 | 0.0 | 2.77 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 0.09 Other | | 0.0981 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23020 ave 23020 max 23020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23020 Ave neighs/atom = 198.448 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 : 1033958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033958 -409.74521 -409.74521 -56.67513 411.41245 45.003371 -626.44121 -409.74521 0 1034000 -409.74727 -409.74727 67.74604 72.248067 54.770039 76.220015 -409.74727 0 1034100 -409.74739 -409.74739 17.34614 22.411662 22.953178 6.6735801 -409.74739 0 1034200 -409.7474 -409.7474 1.4896337 2.2641564 3.2800019 -1.0752571 -409.7474 0 1034300 -409.74741 -409.74741 -0.63475175 -0.32460749 -0.28194162 -1.2977062 -409.74741 0 1034400 -409.74741 -409.74741 0.27031922 0.33096817 0.092383337 0.38760616 -409.74741 0 1034500 -409.74741 -409.74741 0.0069442934 -0.038673248 -0.039261369 0.098767497 -409.74741 0 1034600 -409.74741 -409.74741 0.016625017 0.013970237 0.010801178 0.025103636 -409.74741 0 1034672 -409.74741 -409.74741 -0.0012645825 -0.017216353 0.00075924324 0.012663362 -409.74741 0 Loop time of 1.05965 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.745208255 -409.747405361 -409.747405361 Force two-norm initial, final = 0.671235 1.85824e-05 Force max component initial, final = 0.537213 1.47587e-05 Final line search alpha, max atom move = 1 1.47587e-05 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78346 | 0.78346 | 0.78346 | 0.0 | 73.94 Neigh | 0.16021 | 0.16021 | 0.16021 | 0.0 | 15.12 Comm | 0.035425 | 0.035425 | 0.035425 | 0.0 | 3.34 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.08 Other | | 0.07959 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23024 ave 23024 max 23024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23024 Ave neighs/atom = 198.483 Neighbor list builds = 280 Dangerous builds = 223 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034672 -409.81818 -409.81818 -77.921407 450.68829 63.886358 -748.33886 -409.81818 0 1034700 -409.82108 -409.82108 -142.52563 -94.264089 -135.00151 -198.31128 -409.82108 0 1034800 -409.82128 -409.82128 -3.4543944 9.2519169 -5.482682 -14.132418 -409.82128 0 1034900 -409.82128 -409.82128 0.10159971 0.4560109 -0.18834351 0.037131751 -409.82128 0 1035000 -409.82128 -409.82128 -0.086680963 0.53640085 -0.47132841 -0.32511533 -409.82128 0 1035100 -409.82128 -409.82128 0.036468722 0.010850324 0.097060519 0.0014953219 -409.82128 0 1035200 -409.82128 -409.82128 -0.0057340764 0.0032560685 0.007151772 -0.02761007 -409.82128 0 1035205 -409.82128 -409.82128 -0.0020004724 -0.03502535 0.011732211 0.017291722 -409.82128 0 Loop time of 0.717095 on 1 procs for 533 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.81818457 -409.821280037 -409.821280037 Force two-norm initial, final = 0.783258 4.23344e-05 Force max component initial, final = 0.64168 3.00204e-05 Final line search alpha, max atom move = 1 3.00204e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57836 | 0.57836 | 0.57836 | 0.0 | 80.65 Neigh | 0.057863 | 0.057863 | 0.057863 | 0.0 | 8.07 Comm | 0.021859 | 0.021859 | 0.021859 | 0.0 | 3.05 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.08 Other | | 0.05829 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22820 ave 22820 max 22820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22820 Ave neighs/atom = 196.724 Neighbor list builds = 95 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035205 -409.90085 -409.90085 -123.71634 437.92394 82.886474 -891.95942 -409.90085 0 1035300 -409.90498 -409.90498 13.760357 -0.34124426 33.602464 8.0198525 -409.90498 0 1035400 -409.905 -409.905 -1.0623839 -0.64709915 -1.2493674 -1.290685 -409.905 0 1035500 -409.905 -409.905 1.1249032 0.84392419 1.0320928 1.4986928 -409.905 0 1035600 -409.905 -409.905 -0.015507827 -0.080316129 -0.064897929 0.098690576 -409.905 0 1035700 -409.905 -409.905 0.0042654499 0.008481895 0.065586726 -0.061272272 -409.905 0 1035800 -409.905 -409.905 0.0059164607 0.0082231292 -0.0017917948 0.011318048 -409.905 0 1035900 -409.905 -409.905 0.0011527932 0.0022089053 0.00066340341 0.00058607081 -409.905 0 1036000 -409.905 -409.905 -3.3031587e-09 -1.6235466e-07 -1.9944098e-07 3.5188617e-07 -409.905 0 1036100 -409.905 -409.905 -4.8090211e-08 -3.4246548e-09 -5.5307059e-08 -8.5538919e-08 -409.905 0 1036120 -409.905 -409.905 -2.0316159e-10 -6.2534154e-09 -1.1332587e-09 6.7771894e-09 -409.905 0 Loop time of 1.14052 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 = -409.900848862 -409.905001458 -409.905001458 Force two-norm initial, final = 0.891415 1.0941e-11 Force max component initial, final = 0.764733 5.81195e-12 Final line search alpha, max atom move = 1 5.81195e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97222 | 0.97222 | 0.97222 | 0.0 | 85.24 Neigh | 0.037387 | 0.037387 | 0.037387 | 0.0 | 3.28 Comm | 0.032462 | 0.032462 | 0.032462 | 0.0 | 2.85 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.02 Modify | 0.0010173 | 0.0010173 | 0.0010173 | 0.0 | 0.09 Other | | 0.09721 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22781 ave 22781 max 22781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22781 Ave neighs/atom = 196.388 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036120 -409.99059 -409.99059 -185.10312 380.11294 105.20917 -1040.6315 -409.99059 0 1036200 -409.99583 -409.99583 -47.916986 -42.00007 -65.334003 -36.416884 -409.99583 0 1036300 -409.9959 -409.9959 7.5849492 13.119294 14.597694 -4.962141 -409.9959 0 1036400 -409.99591 -409.99591 0.36046283 1.0654573 1.0584639 -1.0425328 -409.99591 0 1036500 -409.99591 -409.99591 0.35913112 -1.0188163 0.82348539 1.2727243 -409.99591 0 1036600 -409.99591 -409.99591 0.71899443 0.40959798 0.36196993 1.3854154 -409.99591 0 1036700 -409.99591 -409.99591 -0.11435383 -0.19861422 -0.199036 0.054588724 -409.99591 0 1036800 -409.99591 -409.99591 0.0022799138 0.0074342668 0.0074627865 -0.008057312 -409.99591 0 1036831 -409.99591 -409.99591 0.00010743481 -0.00028778781 -0.00068063188 0.0012907241 -409.99591 0 Loop time of 0.959559 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 = -409.990591939 -409.995907444 -409.995907444 Force two-norm initial, final = 0.99377 3.07117e-06 Force max component initial, final = 0.892057 1.10672e-06 Final line search alpha, max atom move = 1 1.10672e-06 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76658 | 0.76658 | 0.76658 | 0.0 | 79.89 Neigh | 0.08499 | 0.08499 | 0.08499 | 0.0 | 8.86 Comm | 0.029653 | 0.029653 | 0.029653 | 0.0 | 3.09 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.08 Other | | 0.07742 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22495 ave 22495 max 22495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22495 Ave neighs/atom = 193.922 Neighbor list builds = 142 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036831 -410.08549 -410.08549 -298.39699 200.47457 112.60736 -1208.2729 -410.08549 0 1036900 -410.09217 -410.09217 9.3424979 71.429341 -11.358617 -32.04323 -410.09217 0 1037000 -410.09219 -410.09219 -1.275343 -2.9305989 -2.5863392 1.6909091 -410.09219 0 1037100 -410.09219 -410.09219 -2.3290718 -7.0072551 -1.409094 1.4291338 -410.09219 0 1037200 -410.09219 -410.09219 -0.73710917 -0.8602123 -0.67378161 -0.67733359 -410.09219 0 1037300 -410.09219 -410.09219 0.051976426 0.21014405 0.7480849 -0.80229967 -410.09219 0 1037400 -410.09219 -410.09219 0.17154283 0.13538004 0.22492376 0.15432469 -410.09219 0 1037500 -410.09219 -410.09219 -0.00053932292 -0.0098904926 -0.0013199192 0.0095924431 -410.09219 0 1037566 -410.09219 -410.09219 -1.6576095e-05 0.00034219989 -0.00032973037 -6.2197808e-05 -410.09219 0 Loop time of 0.919 on 1 procs for 735 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.085491502 -410.092194958 -410.092194958 Force two-norm initial, final = 1.09673 4.90695e-07 Force max component initial, final = 1.03553 2.93122e-07 Final line search alpha, max atom move = 1 2.93122e-07 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77983 | 0.77983 | 0.77983 | 0.0 | 84.86 Neigh | 0.035767 | 0.035767 | 0.035767 | 0.0 | 3.89 Comm | 0.026504 | 0.026504 | 0.026504 | 0.0 | 2.88 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.08 Other | | 0.07597 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 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 : 1037566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037566 -410.18477 -410.18477 -406.7785 -46.150988 127.04143 -1301.2259 -410.18477 0 1037600 -410.19177 -410.19177 11.421213 -11.003717 -32.817676 78.085032 -410.19177 0 1037700 -410.19238 -410.19238 -0.22142638 -2.8290305 0.003017555 2.1617338 -410.19238 0 1037800 -410.19239 -410.19239 0.41439031 -2.6508079 0.22298665 3.6709922 -410.19239 0 1037900 -410.19239 -410.19239 0.66120829 0.50029385 0.21175881 1.2715722 -410.19239 0 1038000 -410.19239 -410.19239 -0.44558129 -0.5856703 -0.52139664 -0.22967694 -410.19239 0 1038100 -410.19239 -410.19239 -0.0010757609 -0.031149734 0.023744043 0.0041784082 -410.19239 0 1038200 -410.19239 -410.19239 0.00079473981 -0.0047171027 0.0025672799 0.0045340422 -410.19239 0 1038300 -410.19239 -410.19239 -0.0030257645 -0.0040544088 -0.0032214085 -0.0018014761 -410.19239 0 1038400 -410.19239 -410.19239 -1.1836095e-11 7.8058995e-08 -1.020221e-07 2.3927601e-08 -410.19239 0 1038482 -410.19239 -410.19239 7.3054356e-09 1.2523014e-08 -1.5564708e-09 1.0949763e-08 -410.19239 0 Loop time of 1.14709 on 1 procs for 916 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.184770827 -410.192391844 -410.192391844 Force two-norm initial, final = 1.16517 1.46306e-11 Force max component initial, final = 1.11485 1.07241e-11 Final line search alpha, max atom move = 1 1.07241e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98003 | 0.98003 | 0.98003 | 0.0 | 85.44 Neigh | 0.036311 | 0.036311 | 0.036311 | 0.0 | 3.17 Comm | 0.032194 | 0.032194 | 0.032194 | 0.0 | 2.81 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.0010664 | 0.0010664 | 0.0010664 | 0.0 | 0.09 Other | | 0.09731 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22784 ave 22784 max 22784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22784 Ave neighs/atom = 196.414 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038482 -410.28611 -410.28611 -450.2217 -246.4749 154.22508 -1258.4153 -410.28611 0 1038500 -410.29251 -410.29251 -10.464855 3.301772 4.9207529 -39.61709 -410.29251 0 1038600 -410.29342 -410.29342 0.8681305 -16.530746 -2.9683756 22.103513 -410.29342 0 1038700 -410.29343 -410.29343 5.5116154 9.1282457 0.35259033 7.0540102 -410.29343 0 1038800 -410.29343 -410.29343 0.11351402 0.09962213 -0.50870417 0.74962409 -410.29343 0 1038846 -410.29343 -410.29343 0.026140323 -0.023441948 0.030661137 0.07120178 -410.29343 0 Loop time of 0.486989 on 1 procs for 364 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.286105482 -410.293429933 -410.293429933 Force two-norm initial, final = 1.15033 8.79455e-05 Force max component initial, final = 1.07774 6.09882e-05 Final line search alpha, max atom move = 1 6.09882e-05 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38237 | 0.38237 | 0.38237 | 0.0 | 78.52 Neigh | 0.051484 | 0.051484 | 0.051484 | 0.0 | 10.57 Comm | 0.015227 | 0.015227 | 0.015227 | 0.0 | 3.13 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.08 Other | | 0.03746 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22800 ave 22800 max 22800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22800 Ave neighs/atom = 196.552 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 : 1038846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038846 -410.38152 -410.38152 -387.26524 -260.31655 208.07529 -1109.5545 -410.38152 0 1038900 -410.3871 -410.3871 25.426893 19.641307 -79.040919 135.68029 -410.3871 0 1039000 -410.38731 -410.38731 -0.22696594 -0.053622772 5.3593029 -5.986578 -410.38731 0 1039100 -410.38731 -410.38731 3.0857195 3.8554948 4.0230643 1.3785994 -410.38731 0 1039200 -410.38731 -410.38731 0.055361451 0.082966821 0.076610435 0.0065070987 -410.38731 0 1039300 -410.38731 -410.38731 0.00030161208 -0.0094255967 0.0099832 0.00034723294 -410.38731 0 1039400 -410.38731 -410.38731 -1.5225318e-05 7.9091172e-05 -0.00018241047 5.7643345e-05 -410.38731 0 1039500 -410.38731 -410.38731 -7.3183614e-05 -0.00018346455 -6.2456772e-05 2.6370484e-05 -410.38731 0 1039600 -410.38731 -410.38731 -5.8046794e-09 5.7145982e-07 4.3571452e-07 -1.0245884e-06 -410.38731 0 1039700 -410.38731 -410.38731 3.5184159e-09 -1.5152476e-08 1.8648687e-08 7.0590358e-09 -410.38731 0 1039800 -410.38731 -410.38731 5.0483142e-10 1.5750347e-09 9.0627656e-10 -9.66817e-10 -410.38731 0 1039861 -410.38731 -410.38731 -1.1233222e-09 -1.7388115e-09 -2.3873228e-09 7.5616767e-10 -410.38731 0 Loop time of 1.32353 on 1 procs for 1015 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.381518411 -410.387314642 -410.387314642 Force two-norm initial, final = 1.03217 3.49915e-12 Force max component initial, final = 0.949881 2.04274e-12 Final line search alpha, max atom move = 1 2.04274e-12 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0946 | 1.0946 | 1.0946 | 0.0 | 82.70 Neigh | 0.079066 | 0.079066 | 0.079066 | 0.0 | 5.97 Comm | 0.038837 | 0.038837 | 0.038837 | 0.0 | 2.93 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.02 Modify | 0.0011096 | 0.0011096 | 0.0011096 | 0.0 | 0.08 Other | | 0.1097 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22824 ave 22824 max 22824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22824 Ave neighs/atom = 196.759 Neighbor list builds = 142 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039861 -410.4617 -410.4617 -298.67709 -273.78889 270.94386 -893.18624 -410.4617 0 1039900 -410.46541 -410.46541 67.509851 132.40211 64.234655 5.8927926 -410.46541 0 1040000 -410.46552 -410.46552 21.039607 14.998588 12.92256 35.197674 -410.46552 0 1040100 -410.46555 -410.46555 11.086186 14.168988 13.543849 5.545723 -410.46555 0 1040200 -410.46555 -410.46555 0.21018623 0.31886142 0.016369806 0.29532747 -410.46555 0 1040300 -410.46555 -410.46555 0.15410512 0.11243435 0.21972887 0.13015214 -410.46555 0 1040400 -410.46555 -410.46555 0.05705883 0.028958059 0.092439479 0.049778952 -410.46555 0 1040500 -410.46555 -410.46555 0.010564035 0.015805364 0.0083832642 0.0075034761 -410.46555 0 1040600 -410.46555 -410.46555 0.0083391479 0.014844539 0.041904263 -0.031731358 -410.46555 0 1040700 -410.46555 -410.46555 0.00020364895 0.0010963382 -0.0010222577 0.0005368664 -410.46555 0 1040800 -410.46555 -410.46555 5.1685244e-05 8.403038e-05 9.8197124e-05 -2.7171771e-05 -410.46555 0 1040900 -410.46555 -410.46555 4.470647e-08 6.7520597e-08 1.030729e-07 -3.6474089e-08 -410.46555 0 1041000 -410.46555 -410.46555 -5.749771e-08 -6.1816046e-08 -4.8345147e-08 -6.2331937e-08 -410.46555 0 1041050 -410.46555 -410.46555 9.613012e-10 -5.9946802e-10 2.34258e-09 1.1407916e-09 -410.46555 0 Loop time of 1.58078 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 = -410.461699999 -410.465550426 -410.465550426 Force two-norm initial, final = 0.86498 2.73182e-12 Force max component initial, final = 0.764426 2.00394e-12 Final line search alpha, max atom move = 1 2.00394e-12 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2772 | 1.2772 | 1.2772 | 0.0 | 80.80 Neigh | 0.12659 | 0.12659 | 0.12659 | 0.0 | 8.01 Comm | 0.047836 | 0.047836 | 0.047836 | 0.0 | 3.03 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.02 Modify | 0.0013361 | 0.0013361 | 0.0013361 | 0.0 | 0.08 Other | | 0.1276 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22816 ave 22816 max 22816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22816 Ave neighs/atom = 196.69 Neighbor list builds = 226 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 : 1041050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041050 -410.51972 -410.51972 -219.09737 -316.68552 292.4693 -633.0759 -410.51972 0 1041100 -410.52161 -410.52161 -21.382971 -12.564671 -0.67645409 -50.907788 -410.52161 0 1041200 -410.52173 -410.52173 -9.6102101 -3.7335059 1.3297051 -26.426829 -410.52173 0 1041300 -410.52175 -410.52175 -3.8954375 -2.8231701 -1.8366287 -7.0265136 -410.52175 0 1041400 -410.52175 -410.52175 -2.8808407 -1.8628296 -0.74334297 -6.0363495 -410.52175 0 1041500 -410.52175 -410.52175 2.0025087 1.3220961 0.65533144 4.0300987 -410.52175 0 1041600 -410.52175 -410.52175 0.49281012 0.29487661 0.086734583 1.0968192 -410.52175 0 1041700 -410.52175 -410.52175 0.38587624 0.27746185 0.18897188 0.691195 -410.52175 0 1041800 -410.52175 -410.52175 0.23854329 0.1385704 0.033903024 0.54315646 -410.52175 0 1041900 -410.52175 -410.52175 0.69651306 0.42055306 0.13997232 1.5290138 -410.52175 0 1042000 -410.52175 -410.52175 0.42535907 0.40876704 0.46995521 0.39735495 -410.52175 0 1042100 -410.52175 -410.52175 0.0020130644 0.0043281115 -0.0035653745 0.0052764563 -410.52175 0 1042192 -410.52175 -410.52175 -0.0013612818 -0.0019509408 -0.00035421778 -0.0017786867 -410.52175 0 Loop time of 1.63178 on 1 procs for 1142 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.519721992 -410.521754319 -410.521754319 Force two-norm initial, final = 0.676933 2.29483e-06 Force max component initial, final = 0.541702 1.66932e-06 Final line search alpha, max atom move = 1 1.66932e-06 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2501 | 1.2501 | 1.2501 | 0.0 | 76.61 Neigh | 0.20077 | 0.20077 | 0.20077 | 0.0 | 12.30 Comm | 0.052812 | 0.052812 | 0.052812 | 0.0 | 3.24 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0013084 | 0.0013084 | 0.0013084 | 0.0 | 0.08 Other | | 0.1266 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22660 ave 22660 max 22660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22660 Ave neighs/atom = 195.345 Neighbor list builds = 354 Dangerous builds = 318 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042192 -410.55206 -410.55206 -114.69025 -340.02203 344.56812 -348.61684 -410.55206 0 1042200 -410.55256 -410.55256 39.223638 46.778186 32.130245 38.762485 -410.55256 0 1042300 -410.55277 -410.55277 3.5728443 5.0116389 -2.2443502 7.9512442 -410.55277 0 1042400 -410.55277 -410.55277 0.8429992 1.1838432 0.95632691 0.38882751 -410.55277 0 1042500 -410.55277 -410.55277 -0.55025024 -1.5026122 0.16971359 -0.31785212 -410.55277 0 1042600 -410.55277 -410.55277 0.030970575 0.055453589 0.1211168 -0.083658659 -410.55277 0 1042700 -410.55277 -410.55277 -0.040868149 0.013843644 -0.039302511 -0.097145579 -410.55277 0 1042800 -410.55277 -410.55277 0.0043124781 0.0090686663 0.013050518 -0.0091817504 -410.55277 0 1042900 -410.55277 -410.55277 -6.1354178e-05 -0.00083800376 -4.2037337e-05 0.00069597856 -410.55277 0 1043000 -410.55277 -410.55277 -0.00044660292 0.00076367361 0.00043355554 -0.0025370379 -410.55277 0 1043100 -410.55277 -410.55277 0.00016769983 -0.00012199347 -1.0972545e-05 0.00063606552 -410.55277 0 1043103 -410.55277 -410.55277 0.00024282819 0.0003247141 0.00012115097 0.0002826195 -410.55277 0 Loop time of 1.17898 on 1 procs for 911 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.552059528 -410.552769595 -410.552769595 Force two-norm initial, final = 0.518978 4.7346e-07 Force max component initial, final = 0.298252 2.77828e-07 Final line search alpha, max atom move = 1 2.77828e-07 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0139 | 1.0139 | 1.0139 | 0.0 | 86.00 Neigh | 0.02673 | 0.02673 | 0.02673 | 0.0 | 2.27 Comm | 0.033521 | 0.033521 | 0.033521 | 0.0 | 2.84 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.02 Modify | 0.0010674 | 0.0010674 | 0.0010674 | 0.0 | 0.09 Other | | 0.1035 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22668 ave 22668 max 22668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22668 Ave neighs/atom = 195.414 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 : 1043103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043103 -410.55892 -410.55892 -5.6910659 -340.6398 393.203 -69.6364 -410.55892 0 1043200 -410.55907 -410.55907 -0.92063557 -0.65233235 -0.46659242 -1.6429819 -410.55907 0 1043300 -410.55907 -410.55907 -0.13893161 -0.50212299 -0.19850775 0.28383592 -410.55907 0 1043400 -410.55907 -410.55907 0.32584036 -0.17191876 0.12141174 1.0280281 -410.55907 0 1043500 -410.55907 -410.55907 -0.0062332933 0.0027377885 -0.0050124216 -0.016425247 -410.55907 0 1043600 -410.55907 -410.55907 -0.0040114743 -0.004024385 -0.0026198183 -0.0053902197 -410.55907 0 1043700 -410.55907 -410.55907 -0.00052153275 -0.0046967012 -0.0029019397 0.0060340426 -410.55907 0 1043800 -410.55907 -410.55907 0.0048047614 0.0039489507 0.0033672709 0.0070980625 -410.55907 0 1043828 -410.55907 -410.55907 4.4566841e-06 2.6235235e-05 2.3629423e-05 -3.6494605e-05 -410.55907 0 Loop time of 0.93213 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 = -410.55892447 -410.559073669 -410.559073669 Force two-norm initial, final = 0.449726 2.46996e-07 Force max component initial, final = 0.336357 5.0227e-08 Final line search alpha, max atom move = 1 5.0227e-08 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81523 | 0.81523 | 0.81523 | 0.0 | 87.46 Neigh | 0.0076766 | 0.0076766 | 0.0076766 | 0.0 | 0.82 Comm | 0.025671 | 0.025671 | 0.025671 | 0.0 | 2.75 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.09 Other | | 0.08253 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22648 ave 22648 max 22648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22648 Ave neighs/atom = 195.241 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 : 1043828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043828 -410.54406 -410.54406 57.181593 -427.04772 420.15793 178.43456 -410.54406 0 1043900 -410.54436 -410.54436 9.5908514 20.235247 -8.5942583 17.131565 -410.54436 0 1044000 -410.54436 -410.54436 -0.048038143 0.0040117803 0.040955563 -0.18908177 -410.54436 0 1044100 -410.54436 -410.54436 0.26429254 0.34635698 0.43188127 0.014639384 -410.54436 0 1044200 -410.54436 -410.54436 -0.0076684667 0.043399479 -0.029748542 -0.036656338 -410.54436 0 1044300 -410.54436 -410.54436 -0.0059182969 -0.0090204584 -0.0057425229 -0.0029919094 -410.54436 0 1044400 -410.54436 -410.54436 -0.0076095168 -0.0050422127 -0.0055267555 -0.012259582 -410.54436 0 1044500 -410.54436 -410.54436 -0.02397031 0.0067421042 -0.041138985 -0.037514048 -410.54436 0 1044600 -410.54436 -410.54436 -8.3599673e-05 -0.00021095602 -0.00015239587 0.00011255287 -410.54436 0 1044684 -410.54436 -410.54436 -3.6573001e-05 -3.7049751e-05 -2.4538795e-05 -4.8130458e-05 -410.54436 0 Loop time of 1.05013 on 1 procs for 856 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.544059575 -410.54435989 -410.54435989 Force two-norm initial, final = 0.537019 6.27521e-08 Force max component initial, final = 0.365311 4.11704e-08 Final line search alpha, max atom move = 1 4.11704e-08 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92089 | 0.92089 | 0.92089 | 0.0 | 87.69 Neigh | 0.0084467 | 0.0084467 | 0.0084467 | 0.0 | 0.80 Comm | 0.028549 | 0.028549 | 0.028549 | 0.0 | 2.72 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00093079 | 0.00093079 | 0.00093079 | 0.0 | 0.09 Other | | 0.09112 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 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 : 1044684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044684 -410.51317 -410.51317 112.60097 -438.33496 417.82892 358.30896 -410.51317 0 1044700 -410.51383 -410.51383 1.0183378 26.581897 -10.934176 -12.592708 -410.51383 0 1044800 -410.5139 -410.5139 6.2545507 4.9711344 7.1481229 6.6443948 -410.5139 0 1044900 -410.5139 -410.5139 0.50670341 0.40615463 0.37051472 0.74344087 -410.5139 0 1044932 -410.5139 -410.5139 -0.045301913 -0.11855511 -0.097959343 0.080608713 -410.5139 0 Loop time of 0.328265 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 = -410.513172715 -410.513896204 -410.513896204 Force two-norm initial, final = 0.609011 0.000165844 Force max component initial, final = 0.374982 0.00010147 Final line search alpha, max atom move = 1 0.00010147 Iterations, force evaluations = 248 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26882 | 0.26882 | 0.26882 | 0.0 | 81.89 Neigh | 0.022529 | 0.022529 | 0.022529 | 0.0 | 6.86 Comm | 0.0098104 | 0.0098104 | 0.0098104 | 0.0 | 2.99 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.09 Other | | 0.02673 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 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 : 1044932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044932 -410.47361 -410.47361 142.54415 -388.90848 366.02651 450.51442 -410.47361 0 1045000 -410.47456 -410.47456 -6.6957689 0.31229003 -4.1152832 -16.284314 -410.47456 0 1045100 -410.47458 -410.47458 -0.16456921 -1.3910536 -6.2354448 7.1327908 -410.47458 0 1045200 -410.47458 -410.47458 -0.52190408 -0.54821726 -0.7013133 -0.31618169 -410.47458 0 1045300 -410.47458 -410.47458 0.60904883 0.71223692 0.67942219 0.43548737 -410.47458 0 1045400 -410.47458 -410.47458 0.11921915 0.095593832 0.060397754 0.20166588 -410.47458 0 1045500 -410.47458 -410.47458 0.10411344 0.018383058 0.14328239 0.15067486 -410.47458 0 1045600 -410.47458 -410.47458 0.054353296 0.011404019 0.065918166 0.085737702 -410.47458 0 1045700 -410.47458 -410.47458 0.033395198 -0.011370904 -0.041976391 0.15353289 -410.47458 0 1045800 -410.47458 -410.47458 -0.013231293 -0.010610932 -0.035498938 0.0064159909 -410.47458 0 1045900 -410.47458 -410.47458 -0.0093293397 -0.0017813441 -0.011518353 -0.014688322 -410.47458 0 1046000 -410.47458 -410.47458 -0.00045958416 2.2408863e-05 -0.00076229675 -0.00063886458 -410.47458 0 1046017 -410.47458 -410.47458 0.00046469782 -0.0026849672 -0.0013576088 0.0054366694 -410.47458 0 Loop time of 1.32635 on 1 procs for 1085 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.473606071 -410.474583696 -410.474583696 Force two-norm initial, final = 0.608831 5.96935e-06 Force max component initial, final = 0.385433 4.65078e-06 Final line search alpha, max atom move = 1 4.65078e-06 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1545 | 1.1545 | 1.1545 | 0.0 | 87.04 Neigh | 0.017938 | 0.017938 | 0.017938 | 0.0 | 1.35 Comm | 0.036535 | 0.036535 | 0.036535 | 0.0 | 2.75 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.02 Modify | 0.0012629 | 0.0012629 | 0.0012629 | 0.0 | 0.10 Other | | 0.1159 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22884 ave 22884 max 22884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22884 Ave neighs/atom = 197.276 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 : 1046017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046017 -410.43178 -410.43178 170.54138 -307.01877 336.3677 482.27523 -410.43178 0 1046100 -410.43281 -410.43281 9.3672181 6.8821049 12.207264 9.0122852 -410.43281 0 1046200 -410.43281 -410.43281 0.44936433 0.80862054 0.098896308 0.44057613 -410.43281 0 1046300 -410.43281 -410.43281 0.39734909 -0.019683342 0.91431654 0.29741408 -410.43281 0 1046400 -410.43281 -410.43281 0.42571887 -0.072542089 1.2592305 0.090468194 -410.43281 0 1046500 -410.43281 -410.43281 0.094326513 0.17560152 0.092209325 0.015168695 -410.43281 0 1046600 -410.43281 -410.43281 0.12658629 -0.007848895 0.19291021 0.19469756 -410.43281 0 1046700 -410.43281 -410.43281 0.01083985 0.032073465 0.0017621491 -0.0013160655 -410.43281 0 1046800 -410.43281 -410.43281 -0.010876504 0.020369772 -0.036788245 -0.016211039 -410.43281 0 1046900 -410.43281 -410.43281 -0.0094303774 -0.018443155 -0.0062899663 -0.0035580108 -410.43281 0 1047000 -410.43281 -410.43281 -0.0048903832 -0.0014739217 -0.0074505677 -0.0057466602 -410.43281 0 1047100 -410.43281 -410.43281 7.5948796e-05 0.00018852727 0.00016234057 -0.00012302145 -410.43281 0 1047200 -410.43281 -410.43281 8.1581082e-07 2.7009452e-06 -7.6650726e-07 5.1299448e-07 -410.43281 0 1047300 -410.43281 -410.43281 1.0764483e-06 9.4624208e-08 2.2621901e-06 8.7253075e-07 -410.43281 0 1047394 -410.43281 -410.43281 -7.5500643e-09 2.3282355e-08 -5.6213118e-08 1.028057e-08 -410.43281 0 Loop time of 1.66558 on 1 procs for 1377 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.431781166 -410.432813507 -410.432813507 Force two-norm initial, final = 0.580481 5.30243e-11 Force max component initial, final = 0.412644 4.80931e-11 Final line search alpha, max atom move = 1 4.80931e-11 Iterations, force evaluations = 1377 2754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4494 | 1.4494 | 1.4494 | 0.0 | 87.02 Neigh | 0.024768 | 0.024768 | 0.024768 | 0.0 | 1.49 Comm | 0.046029 | 0.046029 | 0.046029 | 0.0 | 2.76 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.02 Modify | 0.0014939 | 0.0014939 | 0.0014939 | 0.0 | 0.09 Other | | 0.1436 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22888 ave 22888 max 22888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22888 Ave neighs/atom = 197.31 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 : 1047394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047394 -410.39278 -410.39278 190.75536 -206.37013 305.95199 472.68422 -410.39278 0 1047400 -410.39344 -410.39344 46.128572 88.081592 -0.58348563 50.88761 -410.39344 0 1047500 -410.39369 -410.39369 -1.4905692 -7.7365132 1.3518495 1.912956 -410.39369 0 1047600 -410.3937 -410.3937 -0.54485166 -0.26850339 -1.3588447 -0.0072068364 -410.3937 0 1047700 -410.3937 -410.3937 -0.0096331237 -0.035213784 -0.00048481475 0.0067992281 -410.3937 0 1047800 -410.3937 -410.3937 0.00068601399 0.00080718518 0.0028582906 -0.0016074338 -410.3937 0 1047900 -410.3937 -410.3937 0.0002376324 0.00033054021 0.0001021724 0.00028018458 -410.3937 0 1047979 -410.3937 -410.3937 -9.5298059e-07 -8.4202743e-07 4.5226215e-07 -2.4691765e-06 -410.3937 0 Loop time of 0.730428 on 1 procs for 585 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.392782531 -410.39369571 -410.39369571 Force two-norm initial, final = 0.525666 2.33275e-09 Force max component initial, final = 0.404483 2.1128e-09 Final line search alpha, max atom move = 1 2.1128e-09 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63235 | 0.63235 | 0.63235 | 0.0 | 86.57 Neigh | 0.013874 | 0.013874 | 0.013874 | 0.0 | 1.90 Comm | 0.020298 | 0.020298 | 0.020298 | 0.0 | 2.78 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.09 Other | | 0.06316 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22880 ave 22880 max 22880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22880 Ave neighs/atom = 197.241 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 : 1047979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047979 -410.36042 -410.36042 195.63429 -102.2025 265.41911 423.68628 -410.36042 0 1048000 -410.36101 -410.36101 -6.4108473 -9.0653021 1.8213122 -11.988552 -410.36101 0 1048100 -410.36108 -410.36108 -1.1057497 -1.4125995 -1.3590434 -0.54560617 -410.36108 0 1048200 -410.36108 -410.36108 0.17642235 0.053422577 0.43540817 0.040436309 -410.36108 0 1048300 -410.36108 -410.36108 0.14783318 0.16874652 0.15974367 0.11500936 -410.36108 0 1048400 -410.36108 -410.36108 0.012333811 0.035301406 0.0015995743 0.00010045304 -410.36108 0 1048500 -410.36108 -410.36108 0.00097880357 0.00036671401 0.0010614979 0.0015081988 -410.36108 0 1048600 -410.36108 -410.36108 0.0025883982 0.00018654345 0.0028219533 0.0047566978 -410.36108 0 1048700 -410.36108 -410.36108 -0.00013665908 -0.00015048476 -0.00012738211 -0.00013211037 -410.36108 0 1048734 -410.36108 -410.36108 -5.8361461e-07 -9.8826665e-07 -6.7212029e-07 -9.0456889e-08 -410.36108 0 Loop time of 0.899492 on 1 procs for 755 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.360419438 -410.361084436 -410.361084436 Force two-norm initial, final = 0.446926 1.53154e-08 Force max component initial, final = 0.362602 3.87038e-09 Final line search alpha, max atom move = 1 3.87038e-09 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78039 | 0.78039 | 0.78039 | 0.0 | 86.76 Neigh | 0.016029 | 0.016029 | 0.016029 | 0.0 | 1.78 Comm | 0.024915 | 0.024915 | 0.024915 | 0.0 | 2.77 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.03 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.09 Other | | 0.07713 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22892 ave 22892 max 22892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22892 Ave neighs/atom = 197.345 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 : 1048734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048734 -410.33777 -410.33777 173.44382 -23.510786 200.32251 343.51975 -410.33777 0 1048800 -410.33814 -410.33814 0.033669057 1.0286094 0.41239777 -1.34 -410.33814 0 1048900 -410.33814 -410.33814 2.7894678 3.6982924 1.6005955 3.0695154 -410.33814 0 1049000 -410.33814 -410.33814 -0.15559548 -0.20037839 -0.22495022 -0.041457841 -410.33814 0 1049100 -410.33814 -410.33814 0.00053238044 -0.0060964733 0.005456435 0.0022371796 -410.33814 0 1049200 -410.33814 -410.33814 4.6561549e-05 -0.00085220314 0.00053725413 0.00045463365 -410.33814 0 1049300 -410.33814 -410.33814 -3.04426e-06 7.1735178e-05 2.9348255e-05 -0.00011021621 -410.33814 0 1049400 -410.33814 -410.33814 -1.4069537e-05 -1.7862235e-05 -1.8634579e-05 -5.7117962e-06 -410.33814 0 1049455 -410.33814 -410.33814 -2.0738763e-07 3.4715473e-06 2.7413356e-06 -6.8350457e-06 -410.33814 0 Loop time of 0.88935 on 1 procs for 721 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.33776663 -410.338141463 -410.338141463 Force two-norm initial, final = 0.347536 1.31207e-08 Force max component initial, final = 0.294035 5.85046e-09 Final line search alpha, max atom move = 1 5.85046e-09 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77252 | 0.77252 | 0.77252 | 0.0 | 86.86 Neigh | 0.013186 | 0.013186 | 0.013186 | 0.0 | 1.48 Comm | 0.024863 | 0.024863 | 0.024863 | 0.0 | 2.80 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.09 Other | | 0.07787 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22872 ave 22872 max 22872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22872 Ave neighs/atom = 197.172 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 : 1049455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049455 -410.32679 -410.32679 163.89628 86.260099 148.18865 257.24008 -410.32679 0 1049500 -410.32695 -410.32695 25.020807 54.278467 11.463167 9.3207865 -410.32695 0 1049600 -410.32695 -410.32695 0.5951238 0.61562801 0.45330958 0.71643381 -410.32695 0 1049700 -410.32695 -410.32695 4.6660755e-05 -0.0023679232 0.015068924 -0.012561019 -410.32695 0 1049800 -410.32695 -410.32695 0.0024150719 0.0035673708 0.0038385886 -0.00016074353 -410.32695 0 1049900 -410.32695 -410.32695 0.00022761957 0.00016794417 0.0002867189 0.00022819564 -410.32695 0 1049964 -410.32695 -410.32695 1.3704415e-05 -3.1298505e-05 5.8381268e-05 1.4030481e-05 -410.32695 0 Loop time of 0.600897 on 1 procs for 509 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.326790955 -410.326954675 -410.326954675 Force two-norm initial, final = 0.267466 5.94511e-08 Force max component initial, final = 0.220212 4.99827e-08 Final line search alpha, max atom move = 1 4.99827e-08 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51996 | 0.51996 | 0.51996 | 0.0 | 86.53 Neigh | 0.012484 | 0.012484 | 0.012484 | 0.0 | 2.08 Comm | 0.016686 | 0.016686 | 0.016686 | 0.0 | 2.78 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.08 Other | | 0.05114 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22860 ave 22860 max 22860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22860 Ave neighs/atom = 197.069 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 : 1049964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049964 -410.32758 -410.32758 115.44458 144.73027 58.269776 143.33368 -410.32758 0 1050000 -410.32761 -410.32761 -1.056988 -5.8576771 1.4098085 1.2769047 -410.32761 0 1050100 -410.32762 -410.32762 -0.24120573 0.29510594 0.74615336 -1.7648765 -410.32762 0 1050200 -410.32762 -410.32762 -0.018067901 -0.032231422 0.028836102 -0.050808383 -410.32762 0 1050300 -410.32762 -410.32762 -0.030481714 -0.09000923 -0.0078823645 0.0064464513 -410.32762 0 1050400 -410.32762 -410.32762 0.00060896581 0.00092676028 -0.003463964 0.0043641012 -410.32762 0 1050402 -410.32762 -410.32762 0.012309844 0.036272478 0.0063753071 -0.0057182542 -410.32762 0 Loop time of 0.525359 on 1 procs for 438 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.327577136 -410.327620101 -410.327620101 Force two-norm initial, final = 0.182146 3.20907e-05 Force max component initial, final = 0.123912 3.10556e-05 Final line search alpha, max atom move = 1 3.10556e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45936 | 0.45936 | 0.45936 | 0.0 | 87.44 Neigh | 0.0059574 | 0.0059574 | 0.0059574 | 0.0 | 1.13 Comm | 0.01439 | 0.01439 | 0.01439 | 0.0 | 2.74 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.09 Other | | 0.04503 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22868 ave 22868 max 22868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22868 Ave neighs/atom = 197.138 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 : 1050402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050402 -410.3398 -410.3398 48.05461 192.67544 -38.808432 -9.7031788 -410.3398 0 1050500 -410.33988 -410.33988 -0.57958615 -0.17151237 -0.66606928 -0.90117681 -410.33988 0 1050600 -410.33988 -410.33988 -0.062037177 0.027298013 -0.17429991 -0.039109633 -410.33988 0 1050700 -410.33988 -410.33988 -0.020113016 -0.046321154 0.026793258 -0.040811152 -410.33988 0 1050800 -410.33988 -410.33988 -0.00057997444 -6.8239258e-05 -0.0012587557 -0.00041292839 -410.33988 0 1050900 -410.33988 -410.33988 -0.00027471177 -0.00024784673 -0.00032190709 -0.00025438148 -410.33988 0 1050981 -410.33988 -410.33988 -3.6980268e-06 2.6947394e-05 -7.5030806e-05 3.6989332e-05 -410.33988 0 Loop time of 0.700501 on 1 procs for 579 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.339798642 -410.339877433 -410.339877433 Force two-norm initial, final = 0.172625 7.66119e-08 Force max component initial, final = 0.164975 6.42501e-08 Final line search alpha, max atom move = 1 6.42501e-08 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61258 | 0.61258 | 0.61258 | 0.0 | 87.45 Neigh | 0.0069039 | 0.0069039 | 0.0069039 | 0.0 | 0.99 Comm | 0.019109 | 0.019109 | 0.019109 | 0.0 | 2.73 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.09 Other | | 0.06116 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22896 ave 22896 max 22896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22896 Ave neighs/atom = 197.379 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050981 -410.36189 -410.36189 -36.638258 207.35182 -142.20284 -175.06375 -410.36189 0 1051000 -410.36216 -410.36216 0.97478798 6.1401917 -1.1680888 -2.047739 -410.36216 0 1051100 -410.36218 -410.36218 0.049349842 -0.049982762 -0.4725112 0.67054349 -410.36218 0 1051200 -410.36218 -410.36218 -0.034586696 0.050561853 -0.12026176 -0.034060185 -410.36218 0 1051283 -410.36218 -410.36218 -0.037469717 -0.079800568 -0.019675231 -0.012933351 -410.36218 0 Loop time of 0.368649 on 1 procs for 302 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.361891785 -410.362175398 -410.362175398 Force two-norm initial, final = 0.271001 8.00733e-05 Force max component initial, final = 0.177547 6.83175e-05 Final line search alpha, max atom move = 1 6.83175e-05 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3173 | 0.3173 | 0.3173 | 0.0 | 86.07 Neigh | 0.0084786 | 0.0084786 | 0.0084786 | 0.0 | 2.30 Comm | 0.010189 | 0.010189 | 0.010189 | 0.0 | 2.76 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.10 Other | | 0.03225 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22900 ave 22900 max 22900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22900 Ave neighs/atom = 197.414 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 : 1051283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051283 -410.39087 -410.39087 -75.710904 255.46597 -202.59651 -280.00217 -410.39087 0 1051300 -410.39136 -410.39136 -19.289195 -11.287279 -25.530625 -21.049683 -410.39136 0 1051400 -410.39141 -410.39141 0.45002571 -0.35645013 0.81261612 0.89391114 -410.39141 0 1051500 -410.39141 -410.39141 0.83498876 0.66241885 0.67148125 1.1710662 -410.39141 0 1051600 -410.39141 -410.39141 0.082808054 0.13097228 0.12706656 -0.0096146806 -410.39141 0 1051700 -410.39141 -410.39141 0.00093898108 0.0033421395 0.00562643 -0.0061516262 -410.39141 0 1051800 -410.39141 -410.39141 0.0015450098 0.0019289947 0.0010040329 0.0017020018 -410.39141 0 1051900 -410.39141 -410.39141 3.7397078e-05 8.8277031e-06 0.0001328475 -2.948397e-05 -410.39141 0 1051942 -410.39141 -410.39141 -2.0550245e-06 4.6849934e-06 -2.384202e-05 1.2991953e-05 -410.39141 0 Loop time of 0.782624 on 1 procs for 659 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.390866594 -410.391407607 -410.391407607 Force two-norm initial, final = 0.378922 2.37269e-08 Force max component initial, final = 0.239748 2.04159e-08 Final line search alpha, max atom move = 1 2.04159e-08 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67902 | 0.67902 | 0.67902 | 0.0 | 86.76 Neigh | 0.013367 | 0.013367 | 0.013367 | 0.0 | 1.71 Comm | 0.021916 | 0.021916 | 0.021916 | 0.0 | 2.80 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.09 Other | | 0.06749 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22908 ave 22908 max 22908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22908 Ave neighs/atom = 197.483 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 : 1051942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051942 -410.42304 -410.42304 -84.210123 315.45462 -237.24327 -330.84172 -410.42304 0 1052000 -410.42375 -410.42375 0.68512544 1.6925784 0.14625778 0.21654013 -410.42375 0 1052100 -410.42375 -410.42375 -0.59123658 0.18145799 -1.1845924 -0.77057534 -410.42375 0 1052200 -410.42375 -410.42375 -0.14711285 -0.042747718 -0.24138618 -0.15720464 -410.42375 0 1052300 -410.42375 -410.42375 -0.010159425 -0.013748163 -0.0093920656 -0.0073380478 -410.42375 0 1052400 -410.42375 -410.42375 0.0023017902 0.0032701525 0.0019838934 0.0016513247 -410.42375 0 1052500 -410.42375 -410.42375 -3.7526236e-05 -7.0953846e-05 -2.4603537e-05 -1.7021324e-05 -410.42375 0 1052600 -410.42375 -410.42375 0.00015769924 0.00017002831 0.00022141097 8.1658425e-05 -410.42375 0 1052700 -410.42375 -410.42375 1.3625674e-06 9.3453511e-06 2.7324871e-06 -7.990136e-06 -410.42375 0 1052800 -410.42375 -410.42375 4.0482478e-09 -1.8121542e-08 2.1861922e-08 8.4043632e-09 -410.42375 0 1052900 -410.42375 -410.42375 -1.6969599e-09 -3.0883843e-09 5.9474648e-09 -7.9499601e-09 -410.42375 0 1052968 -410.42375 -410.42375 3.3613109e-09 3.6255823e-09 3.8211842e-09 2.6371663e-09 -410.42375 0 Loop time of 1.23392 on 1 procs for 1026 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.423038938 -410.423754761 -410.423754761 Force two-norm initial, final = 0.452572 6.20449e-12 Force max component initial, final = 0.283262 3.27199e-12 Final line search alpha, max atom move = 1 3.27199e-12 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.075 | 1.075 | 1.075 | 0.0 | 87.12 Neigh | 0.015562 | 0.015562 | 0.015562 | 0.0 | 1.26 Comm | 0.03434 | 0.03434 | 0.03434 | 0.0 | 2.78 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.02 Modify | 0.0010784 | 0.0010784 | 0.0010784 | 0.0 | 0.09 Other | | 0.1077 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22904 ave 22904 max 22904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22904 Ave neighs/atom = 197.448 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 : 1052968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052968 -410.45455 -410.45455 -112.49564 325.29066 -284.2809 -378.4967 -410.45455 0 1053000 -410.45535 -410.45535 13.848582 3.7237144 8.4051587 29.416872 -410.45535 0 1053100 -410.45538 -410.45538 1.4297034 -3.2757304 1.5240548 6.0407857 -410.45538 0 1053200 -410.45538 -410.45538 0.61443286 0.31156526 0.42318499 1.1085483 -410.45538 0 1053300 -410.45538 -410.45538 -0.11312382 -0.10994104 -0.15872873 -0.070701701 -410.45538 0 1053336 -410.45538 -410.45538 -0.023050764 -0.0091916681 -0.029513878 -0.030446745 -410.45538 0 Loop time of 0.455711 on 1 procs for 368 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.45455176 -410.455383443 -410.455383443 Force two-norm initial, final = 0.502732 3.85851e-05 Force max component initial, final = 0.324043 2.60689e-05 Final line search alpha, max atom move = 1 2.60689e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39008 | 0.39008 | 0.39008 | 0.0 | 85.60 Neigh | 0.012716 | 0.012716 | 0.012716 | 0.0 | 2.79 Comm | 0.012979 | 0.012979 | 0.012979 | 0.0 | 2.85 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.08 Other | | 0.03948 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22908 ave 22908 max 22908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22908 Ave neighs/atom = 197.483 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 : 1053336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053336 -410.48152 -410.48152 -136.50123 321.95306 -358.42926 -373.02748 -410.48152 0 1053400 -410.48224 -410.48224 -26.166546 -17.195348 -67.466583 6.1622943 -410.48224 0 1053500 -410.48226 -410.48226 -0.18459891 -6.3449888e-05 -0.033718315 -0.52001497 -410.48226 0 1053600 -410.48226 -410.48226 0.17737905 0.29299293 0.050366088 0.18877814 -410.48226 0 1053700 -410.48226 -410.48226 -0.04404632 -0.037213345 -0.046257036 -0.048668581 -410.48226 0 1053800 -410.48226 -410.48226 0.01529143 0.011619766 0.014687025 0.019567501 -410.48226 0 1053822 -410.48226 -410.48226 -0.0028964401 0.0022477431 -0.0090919877 -0.0018450757 -410.48226 0 Loop time of 0.61108 on 1 procs for 486 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.481515692 -410.482256103 -410.482256103 Force two-norm initial, final = 0.529914 8.83475e-06 Force max component initial, final = 0.319333 7.78441e-06 Final line search alpha, max atom move = 1 7.78441e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5081 | 0.5081 | 0.5081 | 0.0 | 83.15 Neigh | 0.032146 | 0.032146 | 0.032146 | 0.0 | 5.26 Comm | 0.018272 | 0.018272 | 0.018272 | 0.0 | 2.99 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.09 Other | | 0.05191 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22676 ave 22676 max 22676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22676 Ave neighs/atom = 195.483 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 : 1053822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053822 -410.49841 -410.49841 -79.522249 356.76945 -368.04625 -227.28995 -410.49841 0 1053900 -410.49875 -410.49875 5.0322176 6.0941463 -6.1463448 15.148851 -410.49875 0 1054000 -410.49877 -410.49877 2.6058835 1.7717743 3.8235497 2.2223264 -410.49877 0 1054100 -410.49877 -410.49877 -0.093880774 -0.20063742 -0.10329939 0.022294488 -410.49877 0 1054200 -410.49877 -410.49877 0.00012550701 -0.00051476779 0.0015517368 -0.00066044799 -410.49877 0 1054300 -410.49877 -410.49877 0.0013726851 0.0021288506 0.00068866741 0.0013005373 -410.49877 0 1054400 -410.49877 -410.49877 -2.6708423e-06 3.4423809e-06 -7.2817845e-06 -4.1731232e-06 -410.49877 0 1054500 -410.49877 -410.49877 -3.5343186e-07 -6.7915799e-07 -8.5460811e-08 -2.9567677e-07 -410.49877 0 1054562 -410.49877 -410.49877 -3.285822e-07 -3.4633583e-07 -3.2109523e-07 -3.1831556e-07 -410.49877 0 Loop time of 0.885026 on 1 procs for 740 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 = -410.498405351 -410.49876605 -410.49876605 Force two-norm initial, final = 0.483574 5.95515e-10 Force max component initial, final = 0.315035 2.96332e-10 Final line search alpha, max atom move = 1 2.96332e-10 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75254 | 0.75254 | 0.75254 | 0.0 | 85.03 Neigh | 0.029314 | 0.029314 | 0.029314 | 0.0 | 3.31 Comm | 0.025616 | 0.025616 | 0.025616 | 0.0 | 2.89 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.08 Other | | 0.07667 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22661 ave 22661 max 22661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22661 Ave neighs/atom = 195.353 Neighbor list builds = 56 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054562 -410.4992 -410.4992 -12.957797 314.97352 -347.89099 -5.9559214 -410.4992 0 1054600 -410.49931 -410.49931 0.1436574 0.28989556 -1.5699672 1.7110439 -410.49931 0 1054700 -410.49931 -410.49931 0.076063028 -0.3176279 0.24603574 0.29978125 -410.49931 0 1054800 -410.49931 -410.49931 0.010569397 -0.06624223 0.028382052 0.069568369 -410.49931 0 1054900 -410.49931 -410.49931 -0.021378213 -0.003422819 0.045832502 -0.10654432 -410.49931 0 1055000 -410.49931 -410.49931 0.0028215133 0.00049413931 0.015352725 -0.007382324 -410.49931 0 1055100 -410.49931 -410.49931 -2.4862902e-05 3.2666916e-05 0.00036554051 -0.00047279613 -410.49931 0 1055200 -410.49931 -410.49931 4.2370157e-05 9.9047059e-05 3.8071591e-05 -1.000818e-05 -410.49931 0 1055223 -410.49931 -410.49931 -7.5986613e-07 -6.8645188e-07 -3.8750208e-06 2.2818743e-06 -410.49931 0 Loop time of 0.826866 on 1 procs for 661 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.499199637 -410.499311432 -410.499311432 Force two-norm initial, final = 0.402168 7.05943e-09 Force max component initial, final = 0.297764 3.31762e-09 Final line search alpha, max atom move = 1 3.31762e-09 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72313 | 0.72313 | 0.72313 | 0.0 | 87.45 Neigh | 0.0051432 | 0.0051432 | 0.0051432 | 0.0 | 0.62 Comm | 0.022988 | 0.022988 | 0.022988 | 0.0 | 2.78 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.09 Other | | 0.0747 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22672 ave 22672 max 22672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22672 Ave neighs/atom = 195.448 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 : 1055223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055223 -410.47968 -410.47968 102.50678 334.20483 -308.5763 281.8918 -410.47968 0 1055300 -410.48014 -410.48014 -9.1306929 -8.8820944 -8.564438 -9.9455462 -410.48014 0 1055400 -410.48014 -410.48014 -1.9386319 -2.9273436 0.31717011 -3.2057221 -410.48014 0 1055500 -410.48014 -410.48014 0.11020921 0.23415181 0.22474425 -0.12826843 -410.48014 0 1055600 -410.48014 -410.48014 -0.014497346 -0.010675215 -0.019747626 -0.013069195 -410.48014 0 1055622 -410.48014 -410.48014 -0.046097345 -0.08657452 -0.030965265 -0.02075225 -410.48014 0 Loop time of 0.499935 on 1 procs for 399 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.479678644 -410.480142782 -410.480142782 Force two-norm initial, final = 0.463868 8.1588e-05 Force max component initial, final = 0.286046 7.40876e-05 Final line search alpha, max atom move = 1 7.40876e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42494 | 0.42494 | 0.42494 | 0.0 | 85.00 Neigh | 0.016893 | 0.016893 | 0.016893 | 0.0 | 3.38 Comm | 0.014215 | 0.014215 | 0.014215 | 0.0 | 2.84 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.09 Other | | 0.04335 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22668 ave 22668 max 22668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22668 Ave neighs/atom = 195.414 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 : 1055622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055622 -410.43813 -410.43813 197.98109 305.29413 -264.86256 553.5117 -410.43813 0 1055700 -410.43959 -410.43959 -30.257587 -37.502719 -51.121554 -2.1484867 -410.43959 0 1055800 -410.43963 -410.43963 -20.696984 -23.343735 -37.132921 -1.6142968 -410.43963 0 1055900 -410.43965 -410.43965 -5.5555832 -7.7556426 -13.346092 4.4349846 -410.43965 0 1056000 -410.43965 -410.43965 -0.75685785 -0.93499921 -1.4589784 0.12340409 -410.43965 0 1056100 -410.43965 -410.43965 -1.1168018 -1.2779457 -1.860058 -0.21240167 -410.43965 0 1056200 -410.43965 -410.43965 -0.97934937 -1.3082418 -2.1848155 0.55500915 -410.43965 0 1056300 -410.43965 -410.43965 -0.98211484 -1.2414228 -1.9861456 0.28122388 -410.43965 0 1056400 -410.43965 -410.43965 0.35998143 0.45488548 0.72691946 -0.10186065 -410.43965 0 1056500 -410.43965 -410.43965 0.69076152 0.86105662 1.3601385 -0.14891057 -410.43965 0 1056600 -410.43965 -410.43965 0.26082205 0.30709136 0.46013458 0.015240208 -410.43965 0 1056700 -410.43965 -410.43965 0.026497902 0.032899746 0.012312778 0.034281182 -410.43965 0 1056720 -410.43965 -410.43965 -0.035369675 0.021134568 -0.093066032 -0.03417756 -410.43965 0 Loop time of 1.56609 on 1 procs for 1098 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.438128812 -410.439649553 -410.439649553 Force two-norm initial, final = 0.60528 8.72372e-05 Force max component initial, final = 0.473782 7.96904e-05 Final line search alpha, max atom move = 1 7.96904e-05 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1549 | 1.1549 | 1.1549 | 0.0 | 73.75 Neigh | 0.23733 | 0.23733 | 0.23733 | 0.0 | 15.15 Comm | 0.053435 | 0.053435 | 0.053435 | 0.0 | 3.41 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.0011671 | 0.0011671 | 0.0011671 | 0.0 | 0.07 Other | | 0.119 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22668 ave 22668 max 22668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22668 Ave neighs/atom = 195.414 Neighbor list builds = 412 Dangerous builds = 371 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056720 -410.37513 -410.37513 231.49278 197.98773 -267.41807 763.90867 -410.37513 0 1056800 -410.37809 -410.37809 -1.6252653 -1.5874785 -4.7699835 1.481666 -410.37809 0 1056900 -410.37811 -410.37811 -1.5748291 -2.8307173 0.16056877 -2.0543387 -410.37811 0 1057000 -410.37811 -410.37811 -0.7232903 -1.1537949 -0.52167304 -0.49440298 -410.37811 0 1057100 -410.37811 -410.37811 -0.1405686 0.059835447 -0.4314202 -0.050121058 -410.37811 0 1057200 -410.37811 -410.37811 0.24475725 0.37131725 0.00083144105 0.36212306 -410.37811 0 1057300 -410.37811 -410.37811 -0.060001401 0.0037569465 -0.05293818 -0.13082297 -410.37811 0 1057400 -410.37811 -410.37811 -0.077031873 -0.11028557 -0.1169691 -0.0038409424 -410.37811 0 1057500 -410.37811 -410.37811 -0.027707418 0.016491214 -0.076197327 -0.023416139 -410.37811 0 1057600 -410.37811 -410.37811 0.0086435961 0.025670305 -0.0019269206 0.002187404 -410.37811 0 1057700 -410.37811 -410.37811 0.003660439 -0.0067630881 0.010025179 0.0077192261 -410.37811 0 1057800 -410.37811 -410.37811 -0.0033732466 0.00067220043 -0.0059191973 -0.004872743 -410.37811 0 1057900 -410.37811 -410.37811 -2.4938638e-05 -2.454957e-05 -2.5831717e-05 -2.4434629e-05 -410.37811 0 1058000 -410.37811 -410.37811 -5.7166816e-07 5.876466e-07 -4.1490284e-06 1.8463773e-06 -410.37811 0 1058100 -410.37811 -410.37811 9.189109e-09 3.8629621e-09 1.2922412e-09 2.2412124e-08 -410.37811 0 1058200 -410.37811 -410.37811 1.3355723e-08 1.7010851e-08 8.3117866e-09 1.4744531e-08 -410.37811 0 1058300 -410.37811 -410.37811 2.6812346e-09 7.1435964e-09 4.7217938e-10 4.2792814e-10 -410.37811 0 1058352 -410.37811 -410.37811 -2.930068e-11 1.7833665e-09 -1.4754046e-09 -3.9586396e-10 -410.37811 0 Loop time of 1.99938 on 1 procs for 1632 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.37512869 -410.3781065 -410.3781065 Force two-norm initial, final = 0.745937 2.25416e-12 Force max component initial, final = 0.653982 1.52694e-12 Final line search alpha, max atom move = 1 1.52694e-12 Iterations, force evaluations = 1632 3264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7289 | 1.7289 | 1.7289 | 0.0 | 86.47 Neigh | 0.034192 | 0.034192 | 0.034192 | 0.0 | 1.71 Comm | 0.056317 | 0.056317 | 0.056317 | 0.0 | 2.82 Output | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.02 Modify | 0.0018063 | 0.0018063 | 0.0018063 | 0.0 | 0.09 Other | | 0.1779 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22824 ave 22824 max 22824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22824 Ave neighs/atom = 196.759 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058352 -410.29388 -410.29388 286.21484 122.7436 -235.01621 970.91712 -410.29388 0 1058400 -410.29848 -410.29848 9.0281853 -4.2784481 -11.120804 42.483808 -410.29848 0 1058500 -410.29862 -410.29862 -2.0699656 -0.65309903 -2.9386658 -2.618132 -410.29862 0 1058600 -410.29862 -410.29862 -0.31854168 -0.90186511 -0.29400579 0.24024587 -410.29862 0 1058700 -410.29862 -410.29862 -0.0055624 -0.016898083 -0.0010324093 0.0012432928 -410.29862 0 1058800 -410.29862 -410.29862 -0.00025669563 -0.0006828129 0.00032100962 -0.00040828362 -410.29862 0 1058817 -410.29862 -410.29862 3.1892154e-05 2.7047934e-06 -2.5107802e-05 0.00011807947 -410.29862 0 Loop time of 0.563255 on 1 procs for 465 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.293875296 -410.298620955 -410.298620955 Force two-norm initial, final = 0.90585 1.85584e-07 Force max component initial, final = 0.831344 1.01085e-07 Final line search alpha, max atom move = 1 1.01085e-07 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46631 | 0.46631 | 0.46631 | 0.0 | 82.79 Neigh | 0.032786 | 0.032786 | 0.032786 | 0.0 | 5.82 Comm | 0.017033 | 0.017033 | 0.017033 | 0.0 | 3.02 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.08 Other | | 0.04657 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058817 -410.20189 -410.20189 327.90767 59.043436 -192.06663 1116.7462 -410.20189 0 1058900 -410.20807 -410.20807 -28.252064 -49.536932 -13.200491 -22.018768 -410.20807 0 1059000 -410.20809 -410.20809 -2.0752884 4.6401375 -2.9371065 -7.9288962 -410.20809 0 1059100 -410.20809 -410.20809 -0.62028195 -1.271044 0.131863 -0.72166485 -410.20809 0 1059200 -410.20809 -410.20809 -0.43543763 -0.88122756 -0.64312901 0.21804368 -410.20809 0 1059300 -410.20809 -410.20809 -0.15438523 -0.14519237 -0.1681309 -0.14983242 -410.20809 0 1059400 -410.20809 -410.20809 0.065509659 0.083142637 0.10950908 0.0038772559 -410.20809 0 1059500 -410.20809 -410.20809 0.017753671 0.024419338 0.11388609 -0.085044414 -410.20809 0 1059600 -410.20809 -410.20809 3.7985799e-05 0.00059335993 0.00025597586 -0.0007353784 -410.20809 0 1059686 -410.20809 -410.20809 8.8545435e-06 0.00033890513 -0.00021470928 -9.7632224e-05 -410.20809 0 Loop time of 0.954013 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 = -410.201893848 -410.20808621 -410.20808621 Force two-norm initial, final = 1.02334 3.61011e-07 Force max component initial, final = 0.956421 2.90354e-07 Final line search alpha, max atom move = 1 2.90354e-07 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81502 | 0.81502 | 0.81502 | 0.0 | 85.43 Neigh | 0.031477 | 0.031477 | 0.031477 | 0.0 | 3.30 Comm | 0.027477 | 0.027477 | 0.027477 | 0.0 | 2.88 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.08 Other | | 0.07907 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 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 : 1059686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059686 -410.10686 -410.10686 260.68381 -149.08793 -199.10016 1130.2395 -410.10686 0 1059700 -410.11243 -410.11243 -2.3343826 48.916947 1.1934945 -57.113589 -410.11243 0 1059800 -410.11318 -410.11318 16.521386 -11.852842 -12.963808 74.380809 -410.11318 0 1059900 -410.11328 -410.11328 5.1386899 -4.7164694 -3.5139472 23.646486 -410.11328 0 1060000 -410.11329 -410.11329 2.4329818 1.0972534 0.95468804 5.2470041 -410.11329 0 1060100 -410.11329 -410.11329 0.16617164 0.40662548 0.32487445 -0.23298501 -410.11329 0 1060200 -410.11329 -410.11329 0.052942748 0.09620207 0.038779363 0.023846812 -410.11329 0 1060288 -410.11329 -410.11329 0.029278296 -0.03458991 0.071664679 0.05076012 -410.11329 0 Loop time of 0.880629 on 1 procs for 602 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.106863383 -410.113294509 -410.113294509 Force two-norm initial, final = 1.0455 8.71181e-05 Force max component initial, final = 0.96826 6.14135e-05 Final line search alpha, max atom move = 1 6.14135e-05 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58088 | 0.58088 | 0.58088 | 0.0 | 65.96 Neigh | 0.20818 | 0.20818 | 0.20818 | 0.0 | 23.64 Comm | 0.032945 | 0.032945 | 0.032945 | 0.0 | 3.74 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.01 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.07 Other | | 0.05791 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22768 ave 22768 max 22768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22768 Ave neighs/atom = 196.276 Neighbor list builds = 410 Dangerous builds = 371 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060288 -410.01193 -410.01193 165.61697 -386.51956 -202.29938 1085.6698 -410.01193 0 1060300 -410.01717 -410.01717 -20.581574 -28.210714 -64.563339 31.02933 -410.01717 0 1060400 -410.01792 -410.01792 -6.4543882 4.524941 0.38816107 -24.276266 -410.01792 0 1060500 -410.01793 -410.01793 0.21892673 0.11605434 0.46302749 0.077698367 -410.01793 0 1060600 -410.01793 -410.01793 0.29670128 -0.30350508 0.31110235 0.88250658 -410.01793 0 1060700 -410.01793 -410.01793 0.017484156 0.025002418 0.0099075127 0.017542538 -410.01793 0 1060800 -410.01793 -410.01793 4.7359841e-06 6.7997018e-06 2.2781081e-06 5.1301422e-06 -410.01793 0 1060900 -410.01793 -410.01793 -3.5111528e-09 -3.7025147e-08 -4.9970259e-08 7.6461948e-08 -410.01793 0 1061000 -410.01793 -410.01793 5.5548783e-09 -8.884455e-09 1.5076816e-09 2.4041408e-08 -410.01793 0 1061089 -410.01793 -410.01793 9.0755552e-10 -1.7567724e-09 1.5191457e-09 2.9602932e-09 -410.01793 0 Loop time of 0.968933 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 = -410.011929863 -410.01792534 -410.01792534 Force two-norm initial, final = 1.05359 4.02175e-12 Force max component initial, final = 0.930313 2.53594e-12 Final line search alpha, max atom move = 1 2.53594e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81692 | 0.81692 | 0.81692 | 0.0 | 84.31 Neigh | 0.039722 | 0.039722 | 0.039722 | 0.0 | 4.10 Comm | 0.028688 | 0.028688 | 0.028688 | 0.0 | 2.96 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.09 Other | | 0.08258 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22772 ave 22772 max 22772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22772 Ave neighs/atom = 196.31 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 : 1061089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061089 -409.9205 -409.9205 119.64728 -477.63514 -194.22429 1030.8013 -409.9205 0 1061100 -409.92514 -409.92514 -109.92534 -155.75987 -145.55174 -28.464412 -409.92514 0 1061200 -409.92583 -409.92583 1.7365418 -3.4159501 7.3616498 1.2639259 -409.92583 0 1061300 -409.92585 -409.92585 -1.00182 -4.1541765 -1.0621465 2.2108631 -409.92585 0 1061400 -409.92585 -409.92585 -1.3451918 0.018248194 -2.2332123 -1.8206112 -409.92585 0 1061500 -409.92585 -409.92585 -0.24120693 0.5076843 -0.345557 -0.88574808 -409.92585 0 1061600 -409.92585 -409.92585 -0.080781738 -0.27854473 -0.042544358 0.078743876 -409.92585 0 1061700 -409.92585 -409.92585 -0.038938591 0.076560504 -0.094335505 -0.099040772 -409.92585 0 1061791 -409.92585 -409.92585 0.0076741688 0.0070655559 0.0038015121 0.012155438 -409.92585 0 Loop time of 0.914026 on 1 procs for 702 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.920504125 -409.925849013 -409.925849013 Force two-norm initial, final = 1.03463 1.72421e-05 Force max component initial, final = 0.883459 1.04147e-05 Final line search alpha, max atom move = 1 1.04147e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75396 | 0.75396 | 0.75396 | 0.0 | 82.49 Neigh | 0.054082 | 0.054082 | 0.054082 | 0.0 | 5.92 Comm | 0.027219 | 0.027219 | 0.027219 | 0.0 | 2.98 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.09 Other | | 0.07777 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22764 ave 22764 max 22764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22764 Ave neighs/atom = 196.241 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 : 1061791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061791 -409.93713 -409.93713 -16.57928 2.7705411 71.853265 -124.36165 -409.93713 0 1061800 -409.93719 -409.93719 -51.139898 -51.883965 -75.876775 -25.658955 -409.93719 0 1061900 -409.93721 -409.93721 3.9566552 1.1371013 0.64468525 10.088179 -409.93721 0 1062000 -409.93721 -409.93721 0.47016833 1.1909196 -0.24087034 0.46045572 -409.93721 0 1062100 -409.93721 -409.93721 -0.056784313 -0.064106982 -0.021233853 -0.085012104 -409.93721 0 1062200 -409.93721 -409.93721 -6.4091887e-06 -8.9065341e-05 -0.00035460956 0.00042444734 -409.93721 0 1062300 -409.93721 -409.93721 3.4378438e-06 2.1269021e-06 6.5646004e-07 7.5301694e-06 -409.93721 0 1062400 -409.93721 -409.93721 -2.0866021e-08 -1.9469089e-08 -3.1958319e-08 -1.1170654e-08 -409.93721 0 1062500 -409.93721 -409.93721 -6.8294376e-10 8.2911594e-09 -8.7446003e-09 -1.5953904e-09 -409.93721 0 1062582 -409.93721 -409.93721 3.9028071e-09 4.2946145e-09 5.0853919e-09 2.3284149e-09 -409.93721 0 Loop time of 0.914578 on 1 procs for 791 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.937129886 -409.937209705 -409.937209705 Force two-norm initial, final = 0.12817 6.29877e-12 Force max component initial, final = 0.106601 4.35886e-12 Final line search alpha, max atom move = 1 4.35886e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7667 | 0.7667 | 0.7667 | 0.0 | 83.83 Neigh | 0.044767 | 0.044767 | 0.044767 | 0.0 | 4.89 Comm | 0.026882 | 0.026882 | 0.026882 | 0.0 | 2.94 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.09 Other | | 0.07528 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22776 ave 22776 max 22776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22776 Ave neighs/atom = 196.345 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062582 -409.84855 -409.84855 112.06468 -451.83146 -162.43188 950.45738 -409.84855 0 1062600 -409.8526 -409.8526 9.962827 38.355889 -31.805736 23.338328 -409.8526 0 1062700 -409.85303 -409.85303 -8.8228651 -7.7436849 -0.62165117 -18.103259 -409.85303 0 1062800 -409.85304 -409.85304 -4.8315442 -8.3127996 -7.7835687 1.6017356 -409.85304 0 1062900 -409.85304 -409.85304 -0.25438139 1.1262456 0.78983145 -2.6792213 -409.85304 0 1063000 -409.85304 -409.85304 0.35995231 0.033992738 1.1593239 -0.11345972 -409.85304 0 1063100 -409.85304 -409.85304 0.070416402 0.00042197958 0.085079831 0.1257474 -409.85304 0 1063168 -409.85304 -409.85304 0.085357435 0.1815523 0.074962121 -0.00044211238 -409.85304 0 Loop time of 0.790323 on 1 procs for 586 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.848551572 -409.853040298 -409.853040298 Force two-norm initial, final = 0.95542 0.000169713 Force max component initial, final = 0.814703 0.00015569 Final line search alpha, max atom move = 1 0.00015569 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60652 | 0.60652 | 0.60652 | 0.0 | 76.74 Neigh | 0.096682 | 0.096682 | 0.096682 | 0.0 | 12.23 Comm | 0.025484 | 0.025484 | 0.025484 | 0.0 | 3.22 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.08 Other | | 0.06087 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22976 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 198.069 Neighbor list builds = 182 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 : 1063168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063168 -409.77437 -409.77437 90.306849 -418.28638 -146.46897 835.6759 -409.77437 0 1063200 -409.77772 -409.77772 -20.324872 -87.226785 -13.613778 39.865947 -409.77772 0 1063300 -409.77785 -409.77785 -0.86901434 1.3967515 -3.1493753 -0.85441916 -409.77785 0 1063400 -409.77785 -409.77785 0.1720238 -0.97034862 2.1287398 -0.6423198 -409.77785 0 1063500 -409.77785 -409.77785 -0.019392707 0.017817346 0.023818113 -0.099813578 -409.77785 0 1063600 -409.77785 -409.77785 -1.2544705e-06 -1.2744812e-06 -1.1899943e-06 -1.298936e-06 -409.77785 0 1063700 -409.77785 -409.77785 -3.9663375e-09 -9.3385549e-10 -4.6508193e-09 -6.3143377e-09 -409.77785 0 1063760 -409.77785 -409.77785 -1.2053975e-09 4.5022571e-09 1.1015388e-09 -9.2199886e-09 -409.77785 0 Loop time of 0.65771 on 1 procs for 592 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.774368576 -409.777853778 -409.777853778 Force two-norm initial, final = 0.848948 9.51699e-12 Force max component initial, final = 0.716422 7.90246e-12 Final line search alpha, max atom move = 1 7.90246e-12 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56123 | 0.56123 | 0.56123 | 0.0 | 85.33 Neigh | 0.023371 | 0.023371 | 0.023371 | 0.0 | 3.55 Comm | 0.018882 | 0.018882 | 0.018882 | 0.0 | 2.87 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.09 Other | | 0.05355 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22972 ave 22972 max 22972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22972 Ave neighs/atom = 198.034 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 : 1063760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063760 -409.71081 -409.71081 82.584517 -355.39772 -122.97458 726.12585 -409.71081 0 1063800 -409.71331 -409.71331 23.060049 29.248857 11.547806 28.383485 -409.71331 0 1063900 -409.71338 -409.71338 -0.43504518 6.7901074 -4.542176 -3.553067 -409.71338 0 1064000 -409.71338 -409.71338 -0.049723159 -0.36347865 0.0036278242 0.21068135 -409.71338 0 1064100 -409.71338 -409.71338 0.0070889552 0.021387302 0.001704763 -0.0018251996 -409.71338 0 1064149 -409.71338 -409.71338 -0.0059353804 -0.0038890113 -0.0076328401 -0.0062842896 -409.71338 0 Loop time of 0.433113 on 1 procs for 389 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.710808268 -409.713381294 -409.713381294 Force two-norm initial, final = 0.733706 9.23754e-06 Force max component initial, final = 0.622585 6.54508e-06 Final line search alpha, max atom move = 1 6.54508e-06 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36066 | 0.36066 | 0.36066 | 0.0 | 83.27 Neigh | 0.025144 | 0.025144 | 0.025144 | 0.0 | 5.81 Comm | 0.012813 | 0.012813 | 0.012813 | 0.0 | 2.96 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.08 Other | | 0.03406 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22976 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 198.069 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064149 -409.65887 -409.65887 71.583953 -284.59707 -101.6541 601.00302 -409.65887 0 1064200 -409.66057 -409.66057 11.836132 8.228462 26.051969 1.2279658 -409.66057 0 1064300 -409.6606 -409.6606 0.11101741 0.27458802 0.065360819 -0.0068965926 -409.6606 0 1064400 -409.6606 -409.6606 0.22004961 -0.035019911 0.25900721 0.43616154 -409.6606 0 1064500 -409.6606 -409.6606 0.00075750149 -0.00045443354 0.00078484679 0.0019420912 -409.6606 0 1064599 -409.6606 -409.6606 -1.9954279e-05 -2.2144535e-05 -2.0386939e-05 -1.7331362e-05 -409.6606 0 Loop time of 0.521495 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 = -409.658868323 -409.660599808 -409.660599808 Force two-norm initial, final = 0.603474 3.23585e-08 Force max component initial, final = 0.515364 1.8994e-08 Final line search alpha, max atom move = 1 1.8994e-08 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44052 | 0.44052 | 0.44052 | 0.0 | 84.47 Neigh | 0.022532 | 0.022532 | 0.022532 | 0.0 | 4.32 Comm | 0.014997 | 0.014997 | 0.014997 | 0.0 | 2.88 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.09 Other | | 0.04292 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23008 ave 23008 max 23008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23008 Ave neighs/atom = 198.345 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 : 1064599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064599 -409.61911 -409.61911 56.470658 -210.2342 -83.202059 462.84823 -409.61911 0 1064600 -409.61919 -409.61919 -85.281418 -112.26243 -70.917502 -72.664322 -409.61919 0 1064700 -409.62013 -409.62013 -1.2348012 1.7740911 -3.2874852 -2.1910095 -409.62013 0 1064800 -409.62013 -409.62013 -1.9982002 -0.046115716 -4.4257294 -1.5227556 -409.62013 0 1064900 -409.62013 -409.62013 -1.3823674 0.056285822 -2.4078486 -1.7955393 -409.62013 0 1065000 -409.62013 -409.62013 -0.40392701 -0.54336239 0.21375585 -0.8821745 -409.62013 0 1065100 -409.62013 -409.62013 0.05484782 0.082601906 0.094041663 -0.01210011 -409.62013 0 1065200 -409.62013 -409.62013 -0.01164373 -0.032379222 -0.023769416 0.021217448 -409.62013 0 1065300 -409.62013 -409.62013 -0.028213581 -0.0095547742 -0.032115918 -0.042970051 -409.62013 0 1065400 -409.62013 -409.62013 -1.0281388e-05 1.7223883e-05 0.00015249066 -0.00020055871 -409.62013 0 1065500 -409.62013 -409.62013 -1.8247988e-08 3.5816254e-07 -3.9418588e-07 -1.8720624e-08 -409.62013 0 1065595 -409.62013 -409.62013 2.1236736e-09 7.4297983e-09 8.2064973e-09 -9.2652746e-09 -409.62013 0 Loop time of 1.11456 on 1 procs for 996 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.619112517 -409.620131367 -409.620131367 Force two-norm initial, final = 0.462167 1.34012e-11 Force max component initial, final = 0.396935 7.94496e-12 Final line search alpha, max atom move = 1 7.94496e-12 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96696 | 0.96696 | 0.96696 | 0.0 | 86.76 Neigh | 0.022506 | 0.022506 | 0.022506 | 0.0 | 2.02 Comm | 0.030902 | 0.030902 | 0.030902 | 0.0 | 2.77 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.02 Modify | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 0.09 Other | | 0.09294 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23024 ave 23024 max 23024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23024 Ave neighs/atom = 198.483 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 : 1065595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065595 -409.59188 -409.59188 38.950492 -133.43327 -66.784223 317.06897 -409.59188 0 1065600 -409.59223 -409.59223 -116.72718 16.803832 -280.25113 -86.734235 -409.59223 0 1065700 -409.59236 -409.59236 0.18128528 -0.5157292 -0.062777389 1.1223624 -409.59236 0 1065800 -409.59236 -409.59236 -0.54454563 -0.15756655 -1.1422254 -0.33384499 -409.59236 0 1065900 -409.59236 -409.59236 0.17082307 -0.23988685 0.099000584 0.65335548 -409.59236 0 1066000 -409.59236 -409.59236 0.0007889727 -0.0035849692 0.0013021145 0.0046497727 -409.59236 0 1066044 -409.59236 -409.59236 -0.00011279205 -0.003076509 0.0035712107 -0.00083307785 -409.59236 0 Loop time of 0.498508 on 1 procs for 449 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.591880769 -409.592361012 -409.592361012 Force two-norm initial, final = 0.31463 4.78047e-06 Force max component initial, final = 0.271937 3.06307e-06 Final line search alpha, max atom move = 1 3.06307e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42706 | 0.42706 | 0.42706 | 0.0 | 85.67 Neigh | 0.015927 | 0.015927 | 0.015927 | 0.0 | 3.19 Comm | 0.014069 | 0.014069 | 0.014069 | 0.0 | 2.82 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.08 Other | | 0.04094 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23036 ave 23036 max 23036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23036 Ave neighs/atom = 198.586 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 : 1066044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066044 -409.57738 -409.57738 20.371075 -55.09765 -51.691585 167.90246 -409.57738 0 1066100 -409.57752 -409.57752 0.68928252 9.6471612 -3.9989124 -3.5804012 -409.57752 0 1066200 -409.57752 -409.57752 -0.25188047 -0.12350527 -0.52079844 -0.11133772 -409.57752 0 1066300 -409.57752 -409.57752 -0.48576221 -0.49484814 -1.2666621 0.30422366 -409.57752 0 1066400 -409.57752 -409.57752 0.00675443 0.084881401 -0.10792208 0.043303965 -409.57752 0 1066500 -409.57752 -409.57752 -0.0040194613 -0.0024428083 -0.0046916635 -0.0049239121 -409.57752 0 1066600 -409.57752 -409.57752 -3.4551199e-06 5.7060529e-07 -5.8447855e-06 -5.0911796e-06 -409.57752 0 1066605 -409.57752 -409.57752 -4.8741635e-07 -9.5581672e-05 8.4321118e-05 9.7983051e-06 -409.57752 0 Loop time of 0.604307 on 1 procs for 561 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.577378091 -409.577518313 -409.577518313 Force two-norm initial, final = 0.165729 1.10077e-07 Force max component initial, final = 0.144011 8.19852e-08 Final line search alpha, max atom move = 1 8.19852e-08 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52844 | 0.52844 | 0.52844 | 0.0 | 87.45 Neigh | 0.0083303 | 0.0083303 | 0.0083303 | 0.0 | 1.38 Comm | 0.01669 | 0.01669 | 0.01669 | 0.0 | 2.76 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.09 Other | | 0.05017 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23032 ave 23032 max 23032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23032 Ave neighs/atom = 198.552 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066605 -409.57572 -409.57572 1.8454789 24.076973 -37.334506 18.79397 -409.57572 0 1066700 -409.57573 -409.57573 -0.16247275 -0.75948022 0.21670811 0.055353864 -409.57573 0 1066800 -409.57573 -409.57573 0.054699345 0.11663103 -0.20440784 0.25187484 -409.57573 0 1066900 -409.57573 -409.57573 -0.048861046 -0.0037285797 -0.1824041 0.039549539 -409.57573 0 1067000 -409.57573 -409.57573 -0.00033122146 -0.00029243883 -0.00061930974 -8.191581e-05 -409.57573 0 1067100 -409.57573 -409.57573 -3.3111689e-05 -3.3531188e-05 -3.7574765e-05 -2.8229115e-05 -409.57573 0 1067200 -409.57573 -409.57573 3.3711148e-09 -1.5511668e-07 1.1375477e-07 5.1475246e-08 -409.57573 0 1067300 -409.57573 -409.57573 1.9370147e-08 -1.4328768e-09 2.1541478e-08 3.8001841e-08 -409.57573 0 1067400 -409.57573 -409.57573 -6.4947032e-10 -3.7553757e-09 8.0659943e-10 1.0003653e-09 -409.57573 0 1067402 -409.57573 -409.57573 1.3457443e-09 2.9636687e-09 5.3175731e-09 -4.2440089e-09 -409.57573 0 Loop time of 0.932146 on 1 procs for 797 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.575719169 -409.575728361 -409.575728361 Force two-norm initial, final = 0.0433058 6.47021e-12 Force max component initial, final = 0.032023 4.5612e-12 Final line search alpha, max atom move = 1 4.5612e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82271 | 0.82271 | 0.82271 | 0.0 | 88.26 Neigh | 0.002219 | 0.002219 | 0.002219 | 0.0 | 0.24 Comm | 0.025126 | 0.025126 | 0.025126 | 0.0 | 2.70 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.09 Other | | 0.08104 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23156 ave 23156 max 23156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23156 Ave neighs/atom = 199.621 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 : 1067402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067402 -409.58695 -409.58695 -15.63338 103.52994 -23.158276 -127.2718 -409.58695 0 1067500 -409.58704 -409.58704 3.1624705 2.3152696 2.3401849 4.8319569 -409.58704 0 1067600 -409.58704 -409.58704 1.2338179 1.6487007 1.2438173 0.80893563 -409.58704 0 1067700 -409.58704 -409.58704 -0.068596597 -0.29352403 -0.42921152 0.51694575 -409.58704 0 1067800 -409.58704 -409.58704 0.20863488 0.27551648 0.050161221 0.30022692 -409.58704 0 1067900 -409.58704 -409.58704 0.0029345088 0.013841217 -0.0046863386 -0.00035135217 -409.58704 0 1068000 -409.58704 -409.58704 -5.199275e-06 1.559214e-06 -1.3790274e-07 -1.7019136e-05 -409.58704 0 1068100 -409.58704 -409.58704 -9.3342465e-09 1.0832399e-07 -1.1111291e-07 -2.521382e-08 -409.58704 0 1068200 -409.58704 -409.58704 7.1306297e-09 -1.0364128e-08 1.5254603e-08 1.6501414e-08 -409.58704 0 1068300 -409.58704 -409.58704 4.3083089e-10 9.3594596e-10 4.9448089e-09 -4.5882622e-09 -409.58704 0 1068319 -409.58704 -409.58704 -1.2281229e-09 -9.7574603e-10 -9.4843433e-10 -1.7601883e-09 -409.58704 0 Loop time of 1.02478 on 1 procs for 917 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.586949962 -409.587037405 -409.587037405 Force two-norm initial, final = 0.147252 2.46458e-12 Force max component initial, final = 0.109166 1.50982e-12 Final line search alpha, max atom move = 1 1.50982e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88064 | 0.88064 | 0.88064 | 0.0 | 85.93 Neigh | 0.030515 | 0.030515 | 0.030515 | 0.0 | 2.98 Comm | 0.029 | 0.029 | 0.029 | 0.0 | 2.83 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.09 Other | | 0.08352 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23060 ave 23060 max 23060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23060 Ave neighs/atom = 198.793 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068319 -409.61105 -409.61105 -31.096362 182.81769 -8.6371647 -267.46961 -409.61105 0 1068400 -409.61141 -409.61141 -1.7430772 4.0024941 -0.18004838 -9.0516773 -409.61141 0 1068500 -409.61142 -409.61142 0.91553502 0.47354076 -2.5985579 4.8716222 -409.61142 0 1068600 -409.61142 -409.61142 1.0974178 1.2771961 0.34932924 1.6657281 -409.61142 0 1068700 -409.61142 -409.61142 -0.11632808 -0.00072568669 -0.078875935 -0.26938261 -409.61142 0 1068800 -409.61142 -409.61142 -0.0020489614 -0.003972368 -0.0034986754 0.0013241593 -409.61142 0 1068848 -409.61142 -409.61142 -0.0026600991 0.0014516065 -0.0011433042 -0.0082885996 -409.61142 0 Loop time of 0.569298 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 = -409.611049234 -409.611416189 -409.611416189 Force two-norm initial, final = 0.288975 7.71435e-06 Force max component initial, final = 0.229413 7.10974e-06 Final line search alpha, max atom move = 1 7.10974e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49551 | 0.49551 | 0.49551 | 0.0 | 87.04 Neigh | 0.011549 | 0.011549 | 0.011549 | 0.0 | 2.03 Comm | 0.015656 | 0.015656 | 0.015656 | 0.0 | 2.75 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.09 Other | | 0.04599 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 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 : 1068848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068848 -409.64791 -409.64791 -43.515774 261.55726 6.7789944 -398.88358 -409.64791 0 1068900 -409.64873 -409.64873 -20.553174 -18.994741 -23.711269 -18.953512 -409.64873 0 1069000 -409.64874 -409.64874 0.093086172 -0.23694485 -0.48491572 1.0011191 -409.64874 0 1069100 -409.64874 -409.64874 0.088958954 -0.46903472 -0.043206816 0.77911839 -409.64874 0 1069200 -409.64874 -409.64874 -0.015139204 0.013323028 0.016978175 -0.075718814 -409.64874 0 1069300 -409.64874 -409.64874 -0.045706077 -0.010007377 -0.050502262 -0.076608593 -409.64874 0 1069329 -409.64874 -409.64874 -0.0018436702 -0.003287537 -0.0032710531 0.0010275796 -409.64874 0 Loop time of 0.610304 on 1 procs for 481 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.647910588 -409.648741466 -409.648741466 Force two-norm initial, final = 0.425883 5.52221e-06 Force max component initial, final = 0.342113 2.81899e-06 Final line search alpha, max atom move = 1 2.81899e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51962 | 0.51962 | 0.51962 | 0.0 | 85.14 Neigh | 0.023878 | 0.023878 | 0.023878 | 0.0 | 3.91 Comm | 0.016618 | 0.016618 | 0.016618 | 0.0 | 2.72 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.08 Other | | 0.04956 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23012 ave 23012 max 23012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23012 Ave neighs/atom = 198.379 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 : 1069329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069329 -409.6973 -409.6973 -51.704225 339.38525 23.702336 -518.20026 -409.6973 0 1069400 -409.69871 -409.69871 -2.7279414 3.5371509 3.0124554 -14.733431 -409.69871 0 1069500 -409.69875 -409.69875 -4.8430429 -0.51847918 0.90620282 -14.916852 -409.69875 0 1069600 -409.69875 -409.69875 -2.1504092 -1.7375163 -1.5377658 -3.1759455 -409.69875 0 1069700 -409.69875 -409.69875 0.29629753 -0.13153807 0.3568367 0.66359397 -409.69875 0 1069800 -409.69875 -409.69875 -0.34137973 -0.043078999 -0.64864686 -0.33241333 -409.69875 0 1069900 -409.69875 -409.69875 -0.086825944 0.021499322 -0.20431639 -0.077660764 -409.69875 0 1070000 -409.69875 -409.69875 -0.0114115 0.086982114 -0.020150776 -0.10106584 -409.69875 0 1070100 -409.69875 -409.69875 -0.0089672999 -0.019667544 -0.0082503942 0.001016039 -409.69875 0 1070156 -409.69875 -409.69875 -0.0011287912 -0.0015498168 7.0459669e-05 -0.0019070163 -409.69875 0 Loop time of 1.29377 on 1 procs for 827 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.69730248 -409.698753621 -409.698753621 Force two-norm initial, final = 0.553836 4.32741e-06 Force max component initial, final = 0.444417 1.63572e-06 Final line search alpha, max atom move = 1 1.63572e-06 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0001 | 1.0001 | 1.0001 | 0.0 | 77.30 Neigh | 0.17915 | 0.17915 | 0.17915 | 0.0 | 13.85 Comm | 0.034289 | 0.034289 | 0.034289 | 0.0 | 2.65 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.07 Other | | 0.07914 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23008 ave 23008 max 23008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23008 Ave neighs/atom = 198.345 Neighbor list builds = 240 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070156 -409.7588 -409.7588 -52.36881 418.49999 43.150345 -618.75677 -409.7588 0 1070200 -409.76091 -409.76091 -4.1693079 -21.232758 -8.73704 17.461875 -409.76091 0 1070300 -409.76098 -409.76098 -0.62678607 -0.31925736 -0.63153171 -0.92956915 -409.76098 0 1070400 -409.76098 -409.76098 -0.26546513 -0.61239124 -0.91130415 0.72729999 -409.76098 0 1070477 -409.76098 -409.76098 0.025920572 0.070860705 0.074065991 -0.06716498 -409.76098 0 Loop time of 0.387722 on 1 procs for 321 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.758801203 -409.760983602 -409.760983602 Force two-norm initial, final = 0.668861 0.000126048 Force max component initial, final = 0.530608 6.35131e-05 Final line search alpha, max atom move = 1 6.35131e-05 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30407 | 0.30407 | 0.30407 | 0.0 | 78.42 Neigh | 0.042504 | 0.042504 | 0.042504 | 0.0 | 10.96 Comm | 0.012242 | 0.012242 | 0.012242 | 0.0 | 3.16 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.08 Other | | 0.02856 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23016 ave 23016 max 23016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23016 Ave neighs/atom = 198.414 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 : 1070477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070477 -409.83141 -409.83141 -82.157283 445.42801 59.868391 -751.76825 -409.83141 0 1070500 -409.83425 -409.83425 21.672938 32.78428 35.380622 -3.1460879 -409.83425 0 1070600 -409.83451 -409.83451 -2.7366405 -4.018036 -3.2125864 -0.97929891 -409.83451 0 1070700 -409.83451 -409.83451 0.32749805 0.13875585 0.042568276 0.80117004 -409.83451 0 1070800 -409.83451 -409.83451 0.020765838 -0.098166635 -0.13245632 0.29292047 -409.83451 0 1070900 -409.83451 -409.83451 0.34746158 0.47277781 0.30145136 0.26815555 -409.83451 0 1071000 -409.83451 -409.83451 0.00073740982 -0.0015020945 -0.0030920898 0.0068064137 -409.83451 0 1071100 -409.83451 -409.83451 -0.001071479 -0.0004209948 -0.0035074768 0.00071403476 -409.83451 0 1071200 -409.83451 -409.83451 4.432487e-06 -6.89792e-05 1.9263872e-05 6.3012789e-05 -409.83451 0 1071300 -409.83451 -409.83451 -1.9618432e-08 -3.0412105e-08 -1.0893797e-08 -1.7549394e-08 -409.83451 0 1071360 -409.83451 -409.83451 -4.4068758e-09 -3.4674419e-09 -6.31209e-09 -3.4410956e-09 -409.83451 0 Loop time of 1.02005 on 1 procs for 883 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.831411363 -409.834513584 -409.834513584 Force two-norm initial, final = 0.783041 7.46386e-12 Force max component initial, final = 0.644603 5.41204e-12 Final line search alpha, max atom move = 1 5.41204e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84938 | 0.84938 | 0.84938 | 0.0 | 83.27 Neigh | 0.057417 | 0.057417 | 0.057417 | 0.0 | 5.63 Comm | 0.029908 | 0.029908 | 0.029908 | 0.0 | 2.93 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.09 Other | | 0.08227 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 Neighbor list builds = 114 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071360 -409.91346 -409.91346 -121.3901 441.02286 78.712739 -883.9059 -409.91346 0 1071400 -409.91742 -409.91742 -7.0109134 -3.7582079 -26.483781 9.2092488 -409.91742 0 1071500 -409.91754 -409.91754 -13.271161 -17.478532 -17.167179 -5.1677729 -409.91754 0 1071600 -409.91755 -409.91755 0.23918874 -0.19453581 -0.40110077 1.3132028 -409.91755 0 1071700 -409.91755 -409.91755 2.2791798 0.86219488 -0.54163109 6.5169756 -409.91755 0 1071800 -409.91755 -409.91755 0.35717281 0.096700106 0.044358917 0.93045939 -409.91755 0 1071900 -409.91755 -409.91755 0.010162722 0.0092565066 -0.0023820435 0.023613704 -409.91755 0 1072000 -409.91755 -409.91755 0.0060782449 0.0043523462 0.0018024198 0.012079969 -409.91755 0 1072100 -409.91755 -409.91755 3.8462268e-05 1.1159865e-05 -4.6416176e-05 0.00015064312 -409.91755 0 1072200 -409.91755 -409.91755 1.4624653e-06 -1.5892204e-06 -1.1781877e-06 7.1548041e-06 -409.91755 0 1072300 -409.91755 -409.91755 4.6663733e-09 6.9935643e-10 3.5411941e-08 -2.2112178e-08 -409.91755 0 1072360 -409.91755 -409.91755 4.6120255e-09 5.1193057e-09 -1.9546707e-09 1.0671442e-08 -409.91755 0 Loop time of 1.18233 on 1 procs for 1000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.913458398 -409.917551615 -409.917551615 Force two-norm initial, final = 0.885784 1.0536e-11 Force max component initial, final = 0.757805 9.1513e-12 Final line search alpha, max atom move = 1 9.1513e-12 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96275 | 0.96275 | 0.96275 | 0.0 | 81.43 Neigh | 0.090378 | 0.090378 | 0.090378 | 0.0 | 7.64 Comm | 0.035762 | 0.035762 | 0.035762 | 0.0 | 3.02 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.08 Other | | 0.09228 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22781 ave 22781 max 22781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22781 Ave neighs/atom = 196.388 Neighbor list builds = 185 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 : 1072360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072360 -410.00226 -410.00226 -189.92846 365.40023 96.444737 -1031.6303 -410.00226 0 1072400 -410.00724 -410.00724 79.834318 14.229988 118.56675 106.70622 -410.00724 0 1072500 -410.0075 -410.0075 -22.134776 -34.090769 -42.935523 10.621965 -410.0075 0 1072600 -410.00751 -410.00751 0.67308083 0.6160422 0.57581043 0.82738988 -410.00751 0 1072700 -410.00751 -410.00751 0.068894578 -0.09952522 -0.06420729 0.37041624 -410.00751 0 1072800 -410.00751 -410.00751 0.086284332 0.13973617 0.10284522 0.016271611 -410.00751 0 1072900 -410.00751 -410.00751 -0.002316361 -0.0036330456 -0.0030641465 -0.00025189094 -410.00751 0 1073000 -410.00751 -410.00751 -6.4546726e-05 6.9466561e-05 -2.5086949e-05 -0.00023801979 -410.00751 0 1073100 -410.00751 -410.00751 -8.9748786e-08 -1.8390149e-06 -1.002176e-05 1.1591528e-05 -410.00751 0 1073191 -410.00751 -410.00751 8.3707956e-09 -1.1722736e-08 1.917765e-08 1.7657473e-08 -410.00751 0 Loop time of 0.930853 on 1 procs for 831 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.002262811 -410.007505945 -410.007505945 Force two-norm initial, final = 0.981503 3.82895e-11 Force max component initial, final = 0.884316 1.64361e-11 Final line search alpha, max atom move = 1 1.64361e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78104 | 0.78104 | 0.78104 | 0.0 | 83.91 Neigh | 0.048976 | 0.048976 | 0.048976 | 0.0 | 5.26 Comm | 0.026952 | 0.026952 | 0.026952 | 0.0 | 2.90 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.08 Other | | 0.07295 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 Neighbor list builds = 102 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 : 1073191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073191 -410.0957 -410.0957 -302.95104 180.73895 101.0845 -1190.6766 -410.0957 0 1073200 -410.10069 -410.10069 -539.50838 -179.16219 -981.81066 -457.55229 -410.10069 0 1073300 -410.10222 -410.10222 29.445752 21.131589 -10.167768 77.373435 -410.10222 0 1073400 -410.10224 -410.10224 -0.96438088 0.82259951 -8.3063499 4.5906078 -410.10224 0 1073500 -410.10224 -410.10224 -0.42490433 0.68387156 -0.82392634 -1.1346582 -410.10224 0 1073600 -410.10224 -410.10224 -0.51395845 -0.34584828 -0.64515562 -0.55087144 -410.10224 0 1073700 -410.10224 -410.10224 0.064129707 0.010479133 0.13158876 0.050321233 -410.10224 0 1073800 -410.10224 -410.10224 -0.00051018239 -0.020655511 0.030895166 -0.011770201 -410.10224 0 1073815 -410.10224 -410.10224 0.02259179 0.057693824 -0.026260694 0.036342241 -410.10224 0 Loop time of 0.771951 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 = -410.095696776 -410.1022372 -410.1022372 Force two-norm initial, final = 1.07812 6.35986e-05 Force max component initial, final = 1.02042 4.94185e-05 Final line search alpha, max atom move = 1 4.94185e-05 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63379 | 0.63379 | 0.63379 | 0.0 | 82.10 Neigh | 0.052902 | 0.052902 | 0.052902 | 0.0 | 6.85 Comm | 0.022972 | 0.022972 | 0.022972 | 0.0 | 2.98 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.09 Other | | 0.06147 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22800 ave 22800 max 22800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22800 Ave neighs/atom = 196.552 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 : 1073815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073815 -410.19277 -410.19277 -389.99413 -28.594909 124.03587 -1265.4233 -410.19277 0 1073900 -410.19999 -410.19999 -12.491195 -64.649573 7.7607104 19.415277 -410.19999 0 1074000 -410.20002 -410.20002 -0.28714409 -1.6053926 1.0684248 -0.32446452 -410.20002 0 1074100 -410.20002 -410.20002 0.16037989 2.6131752 -2.0497877 -0.082247726 -410.20002 0 1074200 -410.20002 -410.20002 -0.057109842 -0.039823143 -0.072890826 -0.058615557 -410.20002 0 1074300 -410.20002 -410.20002 0.00089589494 9.2311716e-05 0.00037259233 0.0022227808 -410.20002 0 1074400 -410.20002 -410.20002 3.6710222e-05 4.6653483e-05 7.5320113e-05 -1.1842929e-05 -410.20002 0 1074500 -410.20002 -410.20002 5.0403646e-08 3.1510327e-07 -1.2030009e-07 -4.3592238e-08 -410.20002 0 1074600 -410.20002 -410.20002 3.6369113e-09 1.5983149e-09 -6.2380305e-09 1.555045e-08 -410.20002 0 1074697 -410.20002 -410.20002 6.9577784e-11 -1.7532763e-10 -8.4817963e-10 1.2322406e-09 -410.20002 0 Loop time of 1.03797 on 1 procs for 882 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.192772048 -410.20002371 -410.20002371 Force two-norm initial, final = 1.13311 1.94699e-12 Force max component initial, final = 1.08414 1.0559e-12 Final line search alpha, max atom move = 1 1.0559e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8828 | 0.8828 | 0.8828 | 0.0 | 85.05 Neigh | 0.038782 | 0.038782 | 0.038782 | 0.0 | 3.74 Comm | 0.029633 | 0.029633 | 0.029633 | 0.0 | 2.85 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.09 Other | | 0.08563 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22784 ave 22784 max 22784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22784 Ave neighs/atom = 196.414 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074697 -410.29082 -410.29082 -429.13091 -219.50411 151.0176 -1218.9062 -410.29082 0 1074700 -410.29183 -410.29183 605.55878 727.89585 -270.36998 1359.1505 -410.29183 0 1074800 -410.29765 -410.29765 49.327751 10.544768 48.19694 89.241545 -410.29765 0 1074900 -410.29768 -410.29768 -1.4579454 -1.8852385 -0.73798716 -1.7506105 -410.29768 0 1075000 -410.29768 -410.29768 -0.016474104 -0.072190812 -0.53608548 0.55885398 -410.29768 0 1075100 -410.29768 -410.29768 1.1267972 0.83555277 1.970247 0.57459182 -410.29768 0 1075200 -410.29768 -410.29768 0.023774181 0.18550688 0.036735103 -0.15091944 -410.29768 0 1075300 -410.29768 -410.29768 -0.13433137 -0.45755906 -0.17825717 0.23282213 -410.29768 0 1075400 -410.29768 -410.29768 0.0057703064 -0.013183071 -0.012132003 0.042625993 -410.29768 0 1075500 -410.29768 -410.29768 0.01275981 0.033706523 -0.027576861 0.032149767 -410.29768 0 1075598 -410.29768 -410.29768 -0.0032858532 7.1869274e-05 -0.0044245666 -0.0055048624 -410.29768 0 Loop time of 1.03627 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 = -410.290822108 -410.297678262 -410.297678262 Force two-norm initial, final = 1.11133 6.1133e-06 Force max component initial, final = 1.04389 4.71516e-06 Final line search alpha, max atom move = 1 4.71516e-06 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88593 | 0.88593 | 0.88593 | 0.0 | 85.49 Neigh | 0.03462 | 0.03462 | 0.03462 | 0.0 | 3.34 Comm | 0.029351 | 0.029351 | 0.029351 | 0.0 | 2.83 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 0.09 Other | | 0.08526 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075598 -410.38182 -410.38182 -374.11545 -258.48678 200.11653 -1063.9761 -410.38182 0 1075600 -410.38217 -410.38217 -90.48902 -157.36223 -168.32491 54.220084 -410.38217 0 1075700 -410.38712 -410.38712 13.488816 18.661481 38.391507 -16.586539 -410.38712 0 1075800 -410.38713 -410.38713 -1.0302976 -0.61187098 -0.043846282 -2.4351755 -410.38713 0 1075900 -410.38713 -410.38713 -0.057979888 0.35078912 -0.0034009264 -0.52132786 -410.38713 0 1076000 -410.38713 -410.38713 -0.097850138 -0.3769139 0.0025704051 0.080793078 -410.38713 0 1076100 -410.38713 -410.38713 -0.05821631 -0.019723745 0.21076343 -0.36568861 -410.38713 0 1076200 -410.38713 -410.38713 0.073443943 0.049344534 0.084644353 0.086342941 -410.38713 0 1076300 -410.38713 -410.38713 -0.014339771 -0.013914862 -0.012997408 -0.016107044 -410.38713 0 1076400 -410.38713 -410.38713 0.0021416143 0.0016823847 0.0045582085 0.00018424953 -410.38713 0 1076500 -410.38713 -410.38713 -5.0097246e-06 1.4968638e-05 -8.8290398e-06 -2.1168772e-05 -410.38713 0 1076600 -410.38713 -410.38713 -2.2309886e-08 1.5754783e-08 -2.7322342e-07 1.9053898e-07 -410.38713 0 1076700 -410.38713 -410.38713 5.6177477e-08 8.0995717e-08 4.7538248e-08 3.9998465e-08 -410.38713 0 1076727 -410.38713 -410.38713 1.5776688e-09 1.9700404e-09 3.6981407e-09 -9.3517459e-10 -410.38713 0 Loop time of 1.39902 on 1 procs for 1129 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.381819543 -410.38712871 -410.38712871 Force two-norm initial, final = 0.99136 8.49225e-12 Force max component initial, final = 0.910864 3.16442e-12 Final line search alpha, max atom move = 1 3.16442e-12 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1884 | 1.1884 | 1.1884 | 0.0 | 84.94 Neigh | 0.049331 | 0.049331 | 0.049331 | 0.0 | 3.53 Comm | 0.040318 | 0.040318 | 0.040318 | 0.0 | 2.88 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.02 Modify | 0.0012589 | 0.0012589 | 0.0012589 | 0.0 | 0.09 Other | | 0.1195 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22824 ave 22824 max 22824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22824 Ave neighs/atom = 196.759 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076727 -410.45673 -410.45673 -302.49087 -287.08786 224.91235 -845.29711 -410.45673 0 1076800 -410.46008 -410.46008 -6.1103961 -41.176003 22.6305 0.21431463 -410.46008 0 1076900 -410.46015 -410.46015 -2.4009018 -6.1731876 -4.2051733 3.1756554 -410.46015 0 1077000 -410.46015 -410.46015 -0.50442565 2.5849221 0.21057226 -4.3087713 -410.46015 0 1077100 -410.46015 -410.46015 0.38096953 0.49625818 0.71834404 -0.071693631 -410.46015 0 1077200 -410.46015 -410.46015 -0.11619808 -0.1266441 -0.012291735 -0.2096584 -410.46015 0 1077300 -410.46015 -410.46015 6.2483138e-05 -0.0023001334 -0.0013636175 0.0038512003 -410.46015 0 1077400 -410.46015 -410.46015 0.00083029416 -0.0017043076 0.0011545923 0.0030405978 -410.46015 0 1077500 -410.46015 -410.46015 1.8230148e-06 4.3481101e-06 5.172282e-07 6.0370599e-07 -410.46015 0 1077543 -410.46015 -410.46015 -2.7666713e-09 7.9235055e-08 8.2443571e-08 -1.6997864e-07 -410.46015 0 Loop time of 0.948276 on 1 procs for 816 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.456728801 -410.460154953 -410.460154953 Force two-norm initial, final = 0.818486 1.95043e-10 Force max component initial, final = 0.72345 1.45499e-10 Final line search alpha, max atom move = 1 1.45499e-10 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80147 | 0.80147 | 0.80147 | 0.0 | 84.52 Neigh | 0.041652 | 0.041652 | 0.041652 | 0.0 | 4.39 Comm | 0.027327 | 0.027327 | 0.027327 | 0.0 | 2.88 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.09 Other | | 0.07681 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22828 ave 22828 max 22828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22828 Ave neighs/atom = 196.793 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 : 1077543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077543 -410.50917 -410.50917 -204.8281 -315.42836 274.50254 -573.55849 -410.50917 0 1077600 -410.51075 -410.51075 -26.015812 -31.596694 -39.970401 -6.4803421 -410.51075 0 1077700 -410.5108 -410.5108 -10.471067 -12.442737 -17.290326 -1.6801394 -410.5108 0 1077800 -410.51081 -410.51081 -5.6334247 -7.0662197 -9.6230507 -0.21100375 -410.51081 0 1077900 -410.51081 -410.51081 0.27114373 0.44085526 0.67682988 -0.30425396 -410.51081 0 1078000 -410.51081 -410.51081 0.67163037 0.38110697 0.16746153 1.4663226 -410.51081 0 1078100 -410.51081 -410.51081 0.40537031 0.21839316 0.076178022 0.92153974 -410.51081 0 1078200 -410.51081 -410.51081 0.36833587 0.30668412 0.29393409 0.50438939 -410.51081 0 1078300 -410.51081 -410.51081 0.016693053 0.038347622 0.0032194202 0.008512116 -410.51081 0 1078400 -410.51081 -410.51081 -0.0028530625 0.0028288322 -0.0069333963 -0.0044546235 -410.51081 0 1078500 -410.51081 -410.51081 -0.019306046 -0.019910345 -0.034755434 -0.0032523577 -410.51081 0 1078600 -410.51081 -410.51081 -0.010871115 -0.010565754 -0.010731102 -0.01131649 -410.51081 0 1078700 -410.51081 -410.51081 0.00057771877 0.0013311395 0.00054956025 -0.00014754339 -410.51081 0 1078800 -410.51081 -410.51081 0.0010844377 0.0026080477 0.00057183284 7.3432494e-05 -410.51081 0 1078900 -410.51081 -410.51081 0.00039058289 0.00081865751 0.00032545839 2.7632781e-05 -410.51081 0 1079000 -410.51081 -410.51081 3.5329876e-06 -1.5493977e-05 -1.3301811e-05 3.9394751e-05 -410.51081 0 1079100 -410.51081 -410.51081 3.3730065e-08 9.6548879e-08 1.7942563e-07 -1.7478431e-07 -410.51081 0 1079200 -410.51081 -410.51081 9.3136942e-10 1.0108474e-08 3.2614902e-09 -1.0575856e-08 -410.51081 0 1079300 -410.51081 -410.51081 3.352488e-09 1.2410011e-08 -1.3890385e-09 -9.6350821e-10 -410.51081 0 1079398 -410.51081 -410.51081 -3.3739363e-09 2.1085496e-09 -1.0758272e-08 -1.4720865e-09 -410.51081 0 Loop time of 2.20635 on 1 procs for 1855 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.509166492 -410.510814801 -410.510814801 Force two-norm initial, final = 0.626334 9.53538e-12 Force max component initial, final = 0.490779 9.20183e-12 Final line search alpha, max atom move = 1 9.20183e-12 Iterations, force evaluations = 1855 3710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7809 | 1.7809 | 1.7809 | 0.0 | 80.72 Neigh | 0.18677 | 0.18677 | 0.18677 | 0.0 | 8.47 Comm | 0.067654 | 0.067654 | 0.067654 | 0.0 | 3.07 Output | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.02 Modify | 0.001843 | 0.001843 | 0.001843 | 0.0 | 0.08 Other | | 0.1688 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22704 ave 22704 max 22704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22704 Ave neighs/atom = 195.724 Neighbor list builds = 344 Dangerous builds = 297 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079398 -410.53568 -410.53568 -92.461069 -331.63932 335.4295 -281.17339 -410.53568 0 1079400 -410.53577 -410.53577 -21.989464 -15.210673 -85.977484 35.219767 -410.53577 0 1079500 -410.53615 -410.53615 8.839595 14.481574 18.367084 -6.3298732 -410.53615 0 1079600 -410.53616 -410.53616 1.2284144 4.4643297 5.2386347 -6.0177211 -410.53616 0 1079700 -410.53616 -410.53616 0.1491741 0.74795958 -0.1903136 -0.11012367 -410.53616 0 1079800 -410.53616 -410.53616 0.0017255835 0.029044041 -0.019435863 -0.0044314275 -410.53616 0 1079900 -410.53616 -410.53616 0.02526594 0.0075467023 0.049689555 0.018561562 -410.53616 0 1080000 -410.53616 -410.53616 0.012280924 0.019140249 0.0086212207 0.0090813021 -410.53616 0 1080100 -410.53616 -410.53616 -0.0055383145 -0.010875414 -0.0020658879 -0.0036736414 -410.53616 0 1080200 -410.53616 -410.53616 0.00071346548 0.00025405497 0.0013366406 0.00054970091 -410.53616 0 1080300 -410.53616 -410.53616 2.8409905e-06 8.4783999e-06 1.7032384e-06 -1.6586667e-06 -410.53616 0 1080400 -410.53616 -410.53616 1.0227955e-08 3.30185e-08 -3.8135075e-09 1.4788711e-09 -410.53616 0 1080500 -410.53616 -410.53616 -7.2854159e-09 -8.5172091e-10 -1.8803549e-08 -2.200978e-09 -410.53616 0 1080600 -410.53616 -410.53616 -2.0034123e-10 -4.6317002e-10 -3.2320115e-10 1.8534749e-10 -410.53616 0 1080641 -410.53616 -410.53616 -2.291646e-10 -1.3038814e-09 1.2115623e-09 -5.9517465e-10 -410.53616 0 Loop time of 1.44664 on 1 procs for 1243 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.535682815 -410.536159326 -410.536159326 Force two-norm initial, final = 0.476001 1.91975e-12 Force max component initial, final = 0.286978 1.11566e-12 Final line search alpha, max atom move = 1 1.11566e-12 Iterations, force evaluations = 1243 2486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2265 | 1.2265 | 1.2265 | 0.0 | 84.78 Neigh | 0.057886 | 0.057886 | 0.057886 | 0.0 | 4.00 Comm | 0.041512 | 0.041512 | 0.041512 | 0.0 | 2.87 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.02 Modify | 0.0012653 | 0.0012653 | 0.0012653 | 0.0 | 0.09 Other | | 0.1192 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22656 ave 22656 max 22656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22656 Ave neighs/atom = 195.31 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 : 1080641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080641 -410.53719 -410.53719 15.438807 -333.29449 381.02041 -1.4094922 -410.53719 0 1080700 -410.53732 -410.53732 2.5146532 4.7947744 12.287845 -9.5386604 -410.53732 0 1080800 -410.53732 -410.53732 1.7244062 0.30860155 2.7154331 2.149184 -410.53732 0 1080900 -410.53732 -410.53732 -0.21208366 -0.029453098 -0.66686771 0.060069836 -410.53732 0 1081000 -410.53732 -410.53732 0.077949174 0.014256673 0.17270848 0.046882367 -410.53732 0 1081024 -410.53732 -410.53732 0.034213878 0.061767198 -0.059005321 0.099879756 -410.53732 0 Loop time of 0.451494 on 1 procs for 383 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.537191523 -410.537317702 -410.537317702 Force two-norm initial, final = 0.433554 0.000115955 Force max component initial, final = 0.325949 8.54455e-05 Final line search alpha, max atom move = 1 8.54455e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39192 | 0.39192 | 0.39192 | 0.0 | 86.81 Neigh | 0.0076625 | 0.0076625 | 0.0076625 | 0.0 | 1.70 Comm | 0.012535 | 0.012535 | 0.012535 | 0.0 | 2.78 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.09 Other | | 0.03888 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22648 ave 22648 max 22648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22648 Ave neighs/atom = 195.241 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 : 1081024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081024 -410.51799 -410.51799 72.762583 -418.21215 405.75476 230.74514 -410.51799 0 1081100 -410.51839 -410.51839 -2.6884476 -0.54580286 -2.9356771 -4.5838627 -410.51839 0 1081200 -410.51839 -410.51839 -0.25672 0.99813763 -0.37258309 -1.3957145 -410.51839 0 1081300 -410.51839 -410.51839 0.62401331 -0.46850386 0.95744577 1.383098 -410.51839 0 1081400 -410.51839 -410.51839 0.35021082 -0.090077389 0.31583476 0.82487508 -410.51839 0 1081500 -410.51839 -410.51839 0.0020509665 0.00060519997 -0.0067046911 0.012252391 -410.51839 0 1081600 -410.51839 -410.51839 0.00088562264 0.00021571276 0.0010153248 0.0014258303 -410.51839 0 1081700 -410.51839 -410.51839 0.00010783754 0.00013760367 4.2621109e-05 0.00014328785 -410.51839 0 1081706 -410.51839 -410.51839 1.7404699e-05 -2.3024855e-06 9.5551924e-05 -4.103534e-05 -410.51839 0 Loop time of 0.75389 on 1 procs for 682 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.517989298 -410.518392048 -410.518392048 Force two-norm initial, final = 0.539908 9.40503e-08 Force max component initial, final = 0.357771 8.17208e-08 Final line search alpha, max atom move = 1 8.17208e-08 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65057 | 0.65057 | 0.65057 | 0.0 | 86.30 Neigh | 0.020017 | 0.020017 | 0.020017 | 0.0 | 2.66 Comm | 0.02102 | 0.02102 | 0.02102 | 0.0 | 2.79 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.09 Other | | 0.06147 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 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 : 1081706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081706 -410.484 -410.484 126.118 -422.02449 410.03434 390.34415 -410.484 0 1081800 -410.48483 -410.48483 3.3830009 2.7644494 1.7630933 5.6214599 -410.48483 0 1081900 -410.48483 -410.48483 0.17872101 0.18495189 -0.98490623 1.3361174 -410.48483 0 1082000 -410.48483 -410.48483 0.16864934 -0.13450438 0.22496264 0.41548976 -410.48483 0 1082100 -410.48483 -410.48483 0.0033595496 0.0028154523 0.0027218125 0.0045413841 -410.48483 0 1082200 -410.48483 -410.48483 0.00099939127 0.00070320542 0.0011511124 0.001143856 -410.48483 0 1082300 -410.48483 -410.48483 0.00053528158 0.00022878861 0.0013959649 -1.8908799e-05 -410.48483 0 1082400 -410.48483 -410.48483 7.6390872e-05 0.00010806612 6.8004778e-05 5.3101721e-05 -410.48483 0 1082471 -410.48483 -410.48483 -3.3995439e-07 -2.2146318e-06 2.1388242e-06 -9.4405548e-07 -410.48483 0 Loop time of 0.92335 on 1 procs for 765 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.484003755 -410.484829792 -410.484829792 Force two-norm initial, final = 0.613002 2.87398e-09 Force max component initial, final = 0.361052 1.89557e-09 Final line search alpha, max atom move = 1 1.89557e-09 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79664 | 0.79664 | 0.79664 | 0.0 | 86.28 Neigh | 0.020891 | 0.020891 | 0.020891 | 0.0 | 2.26 Comm | 0.025796 | 0.025796 | 0.025796 | 0.0 | 2.79 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.09 Other | | 0.07901 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 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 : 1082471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082471 -410.44223 -410.44223 172.49297 -362.70498 397.64856 482.53532 -410.44223 0 1082500 -410.44328 -410.44328 -0.23731374 -14.161538 -8.1646747 21.614271 -410.44328 0 1082600 -410.44333 -410.44333 -0.3335953 0.21819663 -0.55040602 -0.6685765 -410.44333 0 1082700 -410.44333 -410.44333 -0.28347836 0.083956752 -0.50309734 -0.4312945 -410.44333 0 1082800 -410.44333 -410.44333 -0.092888429 -0.17341743 0.038359228 -0.14360709 -410.44333 0 1082900 -410.44333 -410.44333 0.0028063783 0.010585382 -0.0014145705 -0.00075167613 -410.44333 0 1083000 -410.44333 -410.44333 -0.00032025875 2.5095998e-05 -0.00048030711 -0.00050556514 -410.44333 0 1083066 -410.44333 -410.44333 -1.4545739e-06 3.1081887e-06 -1.1413515e-05 3.9416047e-06 -410.44333 0 Loop time of 0.75948 on 1 procs for 595 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.442225256 -410.443331996 -410.443331996 Force two-norm initial, final = 0.631208 1.38234e-08 Force max component initial, final = 0.412855 9.76397e-09 Final line search alpha, max atom move = 1 9.76397e-09 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64865 | 0.64865 | 0.64865 | 0.0 | 85.41 Neigh | 0.022333 | 0.022333 | 0.022333 | 0.0 | 2.94 Comm | 0.021559 | 0.021559 | 0.021559 | 0.0 | 2.84 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.09 Other | | 0.06612 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22880 ave 22880 max 22880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22880 Ave neighs/atom = 197.241 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 : 1083066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083066 -410.39897 -410.39897 186.4052 -289.871 339.21925 509.86736 -410.39897 0 1083100 -410.40005 -410.40005 6.7001042 9.2427564 4.4815275 6.3760286 -410.40005 0 1083200 -410.4001 -410.4001 -1.5451762 -1.8196119 -1.072105 -1.7438118 -410.4001 0 1083300 -410.4001 -410.4001 0.13023315 -0.15772426 0.24355822 0.30486548 -410.4001 0 1083400 -410.4001 -410.4001 0.028115465 0.051057278 0.0097255587 0.023563558 -410.4001 0 1083500 -410.4001 -410.4001 -0.0038811089 -0.015972778 -0.013006026 0.017335477 -410.4001 0 1083600 -410.4001 -410.4001 -7.4652988e-06 -1.062609e-05 -9.1671759e-06 -2.6026305e-06 -410.4001 0 1083665 -410.4001 -410.4001 1.1859757e-05 9.3930274e-06 1.0913449e-05 1.5272794e-05 -410.4001 0 Loop time of 0.715794 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 = -410.398965651 -410.400104118 -410.400104118 Force two-norm initial, final = 0.593885 1.80245e-08 Force max component initial, final = 0.436289 1.30678e-08 Final line search alpha, max atom move = 1 1.30678e-08 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60937 | 0.60937 | 0.60937 | 0.0 | 85.13 Neigh | 0.025274 | 0.025274 | 0.025274 | 0.0 | 3.53 Comm | 0.020523 | 0.020523 | 0.020523 | 0.0 | 2.87 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.09 Other | | 0.05985 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083665 -410.35933 -410.35933 195.83775 -194.72848 292.31972 489.922 -410.35933 0 1083700 -410.36026 -410.36026 -2.5502077 -1.8598532 -4.1351828 -1.6555871 -410.36026 0 1083800 -410.3603 -410.3603 5.0629008 9.6308447 9.4827336 -3.924876 -410.3603 0 1083900 -410.3603 -410.3603 -0.017576764 -0.42352509 -0.39558038 0.76637518 -410.3603 0 1084000 -410.3603 -410.3603 -0.2060561 0.14306273 0.080927986 -0.84215901 -410.3603 0 1084100 -410.3603 -410.3603 0.059594147 -0.023066894 0.058449306 0.14340003 -410.3603 0 1084200 -410.3603 -410.3603 0.027831951 -0.043754442 0.0059961448 0.12125415 -410.3603 0 1084300 -410.3603 -410.3603 0.052991202 0.10736793 0.071476186 -0.019870512 -410.3603 0 1084338 -410.3603 -410.3603 -0.048632165 -0.071945197 0.025034009 -0.098985306 -410.3603 0 Loop time of 0.874034 on 1 procs for 673 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 = -410.359333576 -410.360302524 -410.360302524 Force two-norm initial, final = 0.529175 0.00011276 Force max component initial, final = 0.419275 8.4707e-05 Final line search alpha, max atom move = 1 8.4707e-05 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71367 | 0.71367 | 0.71367 | 0.0 | 81.65 Neigh | 0.067962 | 0.067962 | 0.067962 | 0.0 | 7.78 Comm | 0.024931 | 0.024931 | 0.024931 | 0.0 | 2.85 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.08 Other | | 0.06659 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22880 ave 22880 max 22880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22880 Ave neighs/atom = 197.241 Neighbor list builds = 107 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 : 1084338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084338 -410.32706 -410.32706 189.17113 -109.49495 245.36962 431.63872 -410.32706 0 1084400 -410.32773 -410.32773 -30.690517 -5.4131175 -52.531592 -34.126842 -410.32773 0 1084500 -410.32775 -410.32775 0.67267017 0.76647205 0.29851713 0.95302132 -410.32775 0 1084600 -410.32775 -410.32775 0.18148288 -0.5597029 -0.6729441 1.7770956 -410.32775 0 1084700 -410.32775 -410.32775 -0.33868717 -0.61335199 -0.27077337 -0.13193614 -410.32775 0 1084800 -410.32775 -410.32775 -0.027985342 -0.0745527 -0.015086417 0.0056830904 -410.32775 0 1084806 -410.32775 -410.32775 -0.016676629 -0.023251286 -0.016773682 -0.01000492 -410.32775 0 Loop time of 0.544328 on 1 procs for 468 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.327062801 -410.327747057 -410.327747057 Force two-norm initial, final = 0.445683 3.39513e-05 Force max component initial, final = 0.369447 1.99064e-05 Final line search alpha, max atom move = 1 1.99064e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46287 | 0.46287 | 0.46287 | 0.0 | 85.04 Neigh | 0.020378 | 0.020378 | 0.020378 | 0.0 | 3.74 Comm | 0.015463 | 0.015463 | 0.015463 | 0.0 | 2.84 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.09 Other | | 0.04501 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22868 ave 22868 max 22868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22868 Ave neighs/atom = 197.138 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 : 1084806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084806 -410.3053 -410.3053 168.78037 -28.126259 186.40931 348.05804 -410.3053 0 1084900 -410.30567 -410.30567 -5.2744213 -13.361368 -7.8745557 5.4126597 -410.30567 0 1085000 -410.30568 -410.30568 0.030820994 -0.069971769 0.27083226 -0.10839751 -410.30568 0 1085100 -410.30568 -410.30568 0.030212097 -0.035593341 0.077124611 0.049105021 -410.30568 0 1085200 -410.30568 -410.30568 0.0019823009 0.0046984071 0.016160553 -0.014912058 -410.30568 0 1085300 -410.30568 -410.30568 0.00012214692 0.00021225636 0.00034221658 -0.00018803218 -410.30568 0 1085400 -410.30568 -410.30568 6.0018236e-06 5.7555629e-06 7.9255439e-06 4.3243641e-06 -410.30568 0 1085500 -410.30568 -410.30568 2.4938155e-08 6.3350556e-08 -2.3902334e-07 2.5048725e-07 -410.30568 0 1085600 -410.30568 -410.30568 -3.5406187e-11 2.9632307e-09 1.5003133e-09 -4.5697625e-09 -410.30568 0 1085696 -410.30568 -410.30568 -8.7578599e-10 2.1326369e-10 6.551764e-10 -3.4957981e-09 -410.30568 0 Loop time of 0.998942 on 1 procs for 890 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.305296467 -410.305677072 -410.305677072 Force two-norm initial, final = 0.345489 3.84392e-12 Force max component initial, final = 0.29795 2.99253e-12 Final line search alpha, max atom move = 1 2.99253e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87001 | 0.87001 | 0.87001 | 0.0 | 87.09 Neigh | 0.015349 | 0.015349 | 0.015349 | 0.0 | 1.54 Comm | 0.027705 | 0.027705 | 0.027705 | 0.0 | 2.77 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.08 Other | | 0.08486 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22868 ave 22868 max 22868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22868 Ave neighs/atom = 197.138 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 : 1085696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085696 -410.2952 -410.2952 149.19324 66.534437 124.33499 256.7103 -410.2952 0 1085700 -410.29526 -410.29526 -157.79145 -80.268206 -321.94136 -71.164768 -410.29526 0 1085800 -410.29536 -410.29536 -0.19915146 -0.51399135 -0.23219953 0.1487365 -410.29536 0 1085900 -410.29536 -410.29536 0.014656687 0.032966784 -0.054475123 0.0654784 -410.29536 0 1086000 -410.29536 -410.29536 0.041965426 0.02518828 0.064994614 0.035713385 -410.29536 0 1086100 -410.29536 -410.29536 0.00096928789 -0.020026495 0.025813175 -0.0028788169 -410.29536 0 1086121 -410.29536 -410.29536 -0.0018739138 -0.002207819 -8.147158e-05 -0.0033324509 -410.29536 0 Loop time of 0.475386 on 1 procs for 425 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 = -410.295202422 -410.295361586 -410.295361586 Force two-norm initial, final = 0.253522 4.21296e-06 Force max component initial, final = 0.219781 2.85313e-06 Final line search alpha, max atom move = 1 2.85313e-06 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40726 | 0.40726 | 0.40726 | 0.0 | 85.67 Neigh | 0.014378 | 0.014378 | 0.014378 | 0.0 | 3.02 Comm | 0.013511 | 0.013511 | 0.013511 | 0.0 | 2.84 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.09 Other | | 0.03972 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22856 ave 22856 max 22856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22856 Ave neighs/atom = 197.034 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086121 -410.29647 -410.29647 100.48826 138.54789 56.190275 106.72662 -410.29647 0 1086200 -410.2965 -410.2965 0.089324737 -6.7588575 6.8622766 0.1645551 -410.2965 0 1086300 -410.2965 -410.2965 0.1178793 1.5583903 -0.3852142 -0.81953823 -410.2965 0 1086400 -410.2965 -410.2965 0.0046720608 -0.00016088159 0.005194684 0.00898238 -410.2965 0 1086500 -410.2965 -410.2965 0.0004142096 0.00097436298 0.0003696072 -0.00010134139 -410.2965 0 1086503 -410.2965 -410.2965 -0.00069025017 -0.0029822326 0.0032848006 -0.0023733184 -410.2965 0 Loop time of 0.443756 on 1 procs for 382 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.296465952 -410.296503461 -410.296503461 Force two-norm initial, final = 0.158128 4.35515e-06 Force max component initial, final = 0.118631 2.81285e-06 Final line search alpha, max atom move = 1 2.81285e-06 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3859 | 0.3859 | 0.3859 | 0.0 | 86.96 Neigh | 0.007302 | 0.007302 | 0.007302 | 0.0 | 1.65 Comm | 0.012211 | 0.012211 | 0.012211 | 0.0 | 2.75 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.09 Other | | 0.03786 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22852 ave 22852 max 22852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22852 Ave neighs/atom = 197 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 : 1086503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086503 -410.30883 -410.30883 23.357338 174.87702 -48.110448 -56.694557 -410.30883 0 1086600 -410.30892 -410.30892 -3.4513439 -2.4215514 -6.5750403 -1.3574399 -410.30892 0 1086700 -410.30892 -410.30892 0.80853108 1.2266572 1.5324648 -0.3335288 -410.30892 0 1086800 -410.30892 -410.30892 -0.082329951 -0.3920073 -0.16453122 0.30954866 -410.30892 0 1086900 -410.30892 -410.30892 0.17401165 0.24148813 0.072926953 0.20761988 -410.30892 0 1087000 -410.30892 -410.30892 0.010270034 0.0073360714 0.02456123 -0.0010871996 -410.30892 0 1087100 -410.30892 -410.30892 1.6486058e-06 1.7718977e-06 -1.1616444e-06 4.3355641e-06 -410.30892 0 1087200 -410.30892 -410.30892 2.0802008e-06 3.9165741e-06 -5.412819e-09 2.3294411e-06 -410.30892 0 1087300 -410.30892 -410.30892 8.4543649e-09 -1.123164e-09 2.016274e-08 6.3235186e-09 -410.30892 0 1087384 -410.30892 -410.30892 3.4399983e-09 6.3854443e-09 2.3292394e-09 1.6053113e-09 -410.30892 0 Loop time of 0.96543 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 = -410.308833874 -410.308924984 -410.308924984 Force two-norm initial, final = 0.167601 8.37197e-12 Force max component initial, final = 0.149749 5.46738e-12 Final line search alpha, max atom move = 1 5.46738e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84982 | 0.84982 | 0.84982 | 0.0 | 88.03 Neigh | 0.0058267 | 0.0058267 | 0.0058267 | 0.0 | 0.60 Comm | 0.026396 | 0.026396 | 0.026396 | 0.0 | 2.73 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.09 Other | | 0.08233 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 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 : 1087384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087384 -410.33171 -410.33171 -25.144439 232.27251 -126.04966 -181.65616 -410.33171 0 1087400 -410.33198 -410.33198 27.348846 64.804128 7.4494424 9.7929669 -410.33198 0 1087500 -410.332 -410.332 -1.9772817 -0.34477834 -2.8466182 -2.7404484 -410.332 0 1087600 -410.33201 -410.33201 0.45922828 -0.059929958 0.98253327 0.45508152 -410.33201 0 1087700 -410.33201 -410.33201 0.037770805 0.057940794 0.036557049 0.018814573 -410.33201 0 1087800 -410.33201 -410.33201 0.0048312955 0.018453223 0.03738541 -0.041344747 -410.33201 0 1087900 -410.33201 -410.33201 0.0045452202 0.025644789 -1.1828716e-05 -0.011997299 -410.33201 0 1088000 -410.33201 -410.33201 -0.014049971 -0.0066221489 -0.026331266 -0.0091964993 -410.33201 0 1088100 -410.33201 -410.33201 -0.055182665 -0.031756242 -0.089313884 -0.044477871 -410.33201 0 1088200 -410.33201 -410.33201 -0.0026242551 -0.0044387617 -0.00091931754 -0.002514686 -410.33201 0 1088300 -410.33201 -410.33201 -0.00012815675 -8.6779282e-05 -0.00030451632 6.825333e-06 -410.33201 0 1088400 -410.33201 -410.33201 -8.7467314e-05 -0.00011839276 9.3080146e-05 -0.00023708933 -410.33201 0 1088500 -410.33201 -410.33201 2.7236814e-06 5.0228827e-06 4.2613825e-06 -1.1132209e-06 -410.33201 0 1088600 -410.33201 -410.33201 8.8859168e-09 9.3444078e-09 6.2310924e-09 1.108225e-08 -410.33201 0 1088612 -410.33201 -410.33201 -8.1375851e-11 1.0634102e-09 2.1982357e-09 -3.5057735e-09 -410.33201 0 Loop time of 1.35662 on 1 procs for 1228 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.331712251 -410.332005237 -410.332005237 Force two-norm initial, final = 0.283141 6.1562e-12 Force max component initial, final = 0.198899 3.00226e-12 Final line search alpha, max atom move = 1 3.00226e-12 Iterations, force evaluations = 1228 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1883 | 1.1883 | 1.1883 | 0.0 | 87.59 Neigh | 0.014729 | 0.014729 | 0.014729 | 0.0 | 1.09 Comm | 0.037274 | 0.037274 | 0.037274 | 0.0 | 2.75 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.02 Modify | 0.001209 | 0.001209 | 0.001209 | 0.0 | 0.09 Other | | 0.1148 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22884 ave 22884 max 22884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22884 Ave neighs/atom = 197.276 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 : 1088612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088612 -410.3622 -410.3622 -66.414579 262.90817 -183.89188 -278.26002 -410.3622 0 1088700 -410.36276 -410.36276 1.5546341 2.019139 0.32197633 2.322787 -410.36276 0 1088800 -410.36276 -410.36276 0.017575632 0.24003774 0.016705284 -0.20401613 -410.36276 0 1088900 -410.36276 -410.36276 0.083537376 0.054683199 0.089437233 0.1064917 -410.36276 0 1089000 -410.36276 -410.36276 -0.019997822 -0.013088051 -0.051092237 0.0041868215 -410.36276 0 1089100 -410.36276 -410.36276 0.0038249212 0.0035211049 0.001617768 0.0063358905 -410.36276 0 1089195 -410.36276 -410.36276 -1.2683703e-05 -8.2320732e-05 -0.00010065307 0.00014492269 -410.36276 0 Loop time of 0.669366 on 1 procs for 583 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.362198923 -410.362761932 -410.362761932 Force two-norm initial, final = 0.37537 2.7937e-07 Force max component initial, final = 0.238273 1.24106e-07 Final line search alpha, max atom move = 1 1.24106e-07 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58012 | 0.58012 | 0.58012 | 0.0 | 86.67 Neigh | 0.012671 | 0.012671 | 0.012671 | 0.0 | 1.89 Comm | 0.018773 | 0.018773 | 0.018773 | 0.0 | 2.80 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.09 Other | | 0.05712 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22904 ave 22904 max 22904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22904 Ave neighs/atom = 197.448 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089195 -410.39651 -410.39651 -93.463576 306.56429 -238.15297 -348.80204 -410.39651 0 1089200 -410.39707 -410.39707 -172.04041 92.189993 -142.57096 -465.74026 -410.39707 0 1089300 -410.3973 -410.3973 2.0481299 0.34429877 3.6946077 2.1054833 -410.3973 0 1089400 -410.3973 -410.3973 0.36204716 -0.0046264953 0.40571114 0.68505685 -410.3973 0 1089500 -410.3973 -410.3973 -0.19340556 -0.49253889 -0.0034308496 -0.084246937 -410.3973 0 1089600 -410.3973 -410.3973 -0.0070798108 0.0124245 -0.012310259 -0.021353673 -410.3973 0 1089700 -410.3973 -410.3973 0.0019014229 0.0010022002 0.0040950759 0.00060699255 -410.3973 0 1089800 -410.3973 -410.3973 -0.00014499064 -0.00024111532 2.3827553e-05 -0.00021768416 -410.3973 0 1089900 -410.3973 -410.3973 1.4077993e-06 1.399428e-06 1.2900405e-06 1.5339293e-06 -410.3973 0 1089946 -410.3973 -410.3973 9.4847315e-06 8.4018562e-06 9.6857386e-06 1.03666e-05 -410.3973 0 Loop time of 0.845708 on 1 procs for 751 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.396510327 -410.39729632 -410.39729632 Force two-norm initial, final = 0.459595 1.45154e-08 Force max component initial, final = 0.298661 8.87722e-09 Final line search alpha, max atom move = 1 8.87722e-09 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73229 | 0.73229 | 0.73229 | 0.0 | 86.59 Neigh | 0.016829 | 0.016829 | 0.016829 | 0.0 | 1.99 Comm | 0.023556 | 0.023556 | 0.023556 | 0.0 | 2.79 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.09 Other | | 0.07211 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22900 ave 22900 max 22900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22900 Ave neighs/atom = 197.414 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089946 -410.43038 -410.43038 -116.15238 319.84229 -290.9231 -377.37633 -410.43038 0 1090000 -410.43125 -410.43125 2.8889776 5.1946625 9.7848902 -6.3126198 -410.43125 0 1090100 -410.43126 -410.43126 1.2689327 1.4927561 1.5602727 0.7537692 -410.43126 0 1090200 -410.43126 -410.43126 -0.096947618 -0.42589005 0.28853042 -0.15348323 -410.43126 0 1090257 -410.43126 -410.43126 0.080296603 0.11527589 0.060163542 0.065450374 -410.43126 0 Loop time of 0.385209 on 1 procs for 311 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.430383011 -410.43126466 -410.43126466 Force two-norm initial, final = 0.503753 0.000135729 Force max component initial, final = 0.323106 9.86609e-05 Final line search alpha, max atom move = 1 9.86609e-05 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31805 | 0.31805 | 0.31805 | 0.0 | 82.57 Neigh | 0.023745 | 0.023745 | 0.023745 | 0.0 | 6.16 Comm | 0.011447 | 0.011447 | 0.011447 | 0.0 | 2.97 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.09 Other | | 0.03156 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22888 ave 22888 max 22888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22888 Ave neighs/atom = 197.31 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090257 -410.45981 -410.45981 -126.73296 322.57888 -327.97226 -374.8055 -410.45981 0 1090300 -410.46058 -410.46058 2.8595777 8.3455939 -2.0473491 2.2804884 -410.46058 0 1090400 -410.4606 -410.4606 2.946451 1.4401258 1.7784567 5.6207705 -410.4606 0 1090500 -410.4606 -410.4606 0.10247592 1.6848471 1.5665037 -2.9439231 -410.4606 0 1090600 -410.4606 -410.4606 -0.26139207 -0.13101158 -0.44320404 -0.20996058 -410.4606 0 1090657 -410.4606 -410.4606 -0.038958247 -0.04243054 -0.084012447 0.0095682459 -410.4606 0 Loop time of 0.490521 on 1 procs for 400 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.459811124 -410.460603507 -410.460603507 Force two-norm initial, final = 0.517782 8.54404e-05 Force max component initial, final = 0.320877 7.19341e-05 Final line search alpha, max atom move = 1 7.19341e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39378 | 0.39378 | 0.39378 | 0.0 | 80.28 Neigh | 0.04182 | 0.04182 | 0.04182 | 0.0 | 8.53 Comm | 0.015205 | 0.015205 | 0.015205 | 0.0 | 3.10 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.08 Other | | 0.03922 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22676 ave 22676 max 22676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22676 Ave neighs/atom = 195.483 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 : 1090657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090657 -410.47979 -410.47979 -89.971705 347.14121 -351.68745 -265.36888 -410.47979 0 1090700 -410.48022 -410.48022 -7.0461 -1.2454862 -23.262502 3.3696879 -410.48022 0 1090800 -410.48024 -410.48024 -5.7731517 -4.6474032 -10.087913 -2.5841387 -410.48024 0 1090900 -410.48024 -410.48024 -0.35603283 0.24530909 -0.52080378 -0.79260379 -410.48024 0 1091000 -410.48024 -410.48024 0.19903992 0.40451438 0.076668929 0.11593647 -410.48024 0 1091100 -410.48024 -410.48024 0.0010340315 0.0025923901 -0.0026335943 0.0031432985 -410.48024 0 1091200 -410.48024 -410.48024 0.0067044321 0.0022112763 0.01128252 0.0066194996 -410.48024 0 1091300 -410.48024 -410.48024 -7.2813918e-05 0.0008518649 -0.00015599567 -0.00091431099 -410.48024 0 1091400 -410.48024 -410.48024 0.00020565188 0.00010047062 0.00017901271 0.00033747231 -410.48024 0 1091500 -410.48024 -410.48024 -1.2818601e-08 -1.4067431e-08 -1.2459545e-08 -1.1928826e-08 -410.48024 0 1091600 -410.48024 -410.48024 -7.6383878e-09 -4.8611449e-09 -6.8092876e-09 -1.1244731e-08 -410.48024 0 1091633 -410.48024 -410.48024 -8.6201729e-10 -2.8100685e-09 -1.0184805e-09 1.2424972e-09 -410.48024 0 Loop time of 1.14169 on 1 procs for 976 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 = -410.479785272 -410.480236777 -410.480236777 Force two-norm initial, final = 0.485168 3.12305e-12 Force max component initial, final = 0.301055 2.40453e-12 Final line search alpha, max atom move = 1 2.40453e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0023 | 1.0023 | 1.0023 | 0.0 | 87.79 Neigh | 0.0097964 | 0.0097964 | 0.0097964 | 0.0 | 0.86 Comm | 0.03151 | 0.03151 | 0.03151 | 0.0 | 2.76 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.0010011 | 0.0010011 | 0.0010011 | 0.0 | 0.09 Other | | 0.09682 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22661 ave 22661 max 22661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22661 Ave neighs/atom = 195.353 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 : 1091633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091633 -410.48462 -410.48462 -27.167047 304.19458 -332.82238 -52.873337 -410.48462 0 1091700 -410.48474 -410.48474 -2.9189544 -5.240772 -1.0423306 -2.4737607 -410.48474 0 1091800 -410.48474 -410.48474 -2.4248233 -4.1494573 -2.1854253 -0.93958732 -410.48474 0 1091900 -410.48474 -410.48474 -0.89299753 -0.84140321 -0.99095617 -0.84663321 -410.48474 0 1092000 -410.48474 -410.48474 -0.47501602 -0.59629621 -0.32795511 -0.50079673 -410.48474 0 1092100 -410.48474 -410.48474 -0.028408494 -0.04172141 -0.013917929 -0.029586142 -410.48474 0 1092200 -410.48474 -410.48474 -8.7716699e-05 -0.00057455959 -0.0013033924 0.0016148019 -410.48474 0 1092300 -410.48474 -410.48474 3.7367306e-05 0.00010018829 -7.2522908e-05 8.4436536e-05 -410.48474 0 1092400 -410.48474 -410.48474 -4.4291639e-08 6.2780203e-07 -1.3801397e-06 6.1946271e-07 -410.48474 0 1092483 -410.48474 -410.48474 -5.1197099e-08 -2.3285632e-08 1.793929e-08 -1.4824495e-07 -410.48474 0 Loop time of 0.908859 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 = -410.48462207 -410.484744411 -410.484744411 Force two-norm initial, final = 0.389395 1.29707e-10 Force max component initial, final = 0.284886 1.26893e-10 Final line search alpha, max atom move = 1 1.26893e-10 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80268 | 0.80268 | 0.80268 | 0.0 | 88.32 Neigh | 0.0018361 | 0.0018361 | 0.0018361 | 0.0 | 0.20 Comm | 0.025274 | 0.025274 | 0.025274 | 0.0 | 2.78 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.09 Other | | 0.07811 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22672 ave 22672 max 22672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22672 Ave neighs/atom = 195.448 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 : 1092483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092483 -410.46977 -410.46977 80.094537 321.45229 -302.32617 221.15749 -410.46977 0 1092500 -410.47005 -410.47005 5.1546342 -14.814953 47.957899 -17.679043 -410.47005 0 1092600 -410.47008 -410.47008 0.15539435 -0.82424443 -1.9375593 3.2279868 -410.47008 0 1092700 -410.47008 -410.47008 0.3078691 0.9859339 -1.6823574 1.6200308 -410.47008 0 1092800 -410.47008 -410.47008 0.24039587 0.30114646 0.24306657 0.17697457 -410.47008 0 1092900 -410.47008 -410.47008 0.06949381 0.033027133 0.12987513 0.04557917 -410.47008 0 1093000 -410.47008 -410.47008 0.064077104 0.12097729 0.045036114 0.026217903 -410.47008 0 1093100 -410.47008 -410.47008 0.02949027 0.061401895 0.010515312 0.016553603 -410.47008 0 1093200 -410.47008 -410.47008 -0.045200183 -0.085860482 -0.1167143 0.066974235 -410.47008 0 1093293 -410.47008 -410.47008 0.014908243 0.014757346 0.02282334 0.0071440421 -410.47008 0 Loop time of 0.956412 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 = -410.469771444 -410.470084621 -410.470084621 Force two-norm initial, final = 0.426477 2.52714e-05 Force max component initial, final = 0.275147 1.9542e-05 Final line search alpha, max atom move = 1 1.9542e-05 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83326 | 0.83326 | 0.83326 | 0.0 | 87.12 Neigh | 0.014567 | 0.014567 | 0.014567 | 0.0 | 1.52 Comm | 0.026515 | 0.026515 | 0.026515 | 0.0 | 2.77 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.09 Other | | 0.08103 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22680 ave 22680 max 22680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22680 Ave neighs/atom = 195.517 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093293 -410.43265 -410.43265 159.74927 284.04065 -274.0893 469.29647 -410.43265 0 1093300 -410.43331 -410.43331 44.461143 48.927964 169.30034 -84.844872 -410.43331 0 1093400 -410.43376 -410.43376 20.67095 24.087845 36.095958 1.8290478 -410.43376 0 1093500 -410.43379 -410.43379 11.168436 13.178837 19.256567 1.0699043 -410.43379 0 1093600 -410.43381 -410.43381 3.1018504 3.8828229 5.6300495 -0.20732122 -410.43381 0 1093700 -410.43381 -410.43381 -0.933403 -1.15175 -1.662632 0.014173011 -410.43381 0 1093800 -410.43381 -410.43381 -1.2704683 -1.7972065 -2.834466 0.82026768 -410.43381 0 1093900 -410.43381 -410.43381 -0.88111664 -1.1415267 -1.7039716 0.2021484 -410.43381 0 1094000 -410.43381 -410.43381 -0.036576837 -0.091470571 -0.18011254 0.1618526 -410.43381 0 1094100 -410.43381 -410.43381 -0.49390678 -0.73249415 -1.1831366 0.43391042 -410.43381 0 1094200 -410.43381 -410.43381 0.010425129 0.010902598 0.009229721 0.011143068 -410.43381 0 1094300 -410.43381 -410.43381 7.171407e-05 -0.0013776624 -0.0014550974 0.0030479021 -410.43381 0 1094400 -410.43381 -410.43381 7.4104562e-05 6.8497103e-05 8.7300261e-05 6.6516321e-05 -410.43381 0 1094500 -410.43381 -410.43381 5.1848188e-06 2.3441694e-06 1.8404857e-05 -5.1945702e-06 -410.43381 0 1094600 -410.43381 -410.43381 -1.2646195e-07 -1.2389331e-07 -9.1938292e-08 -1.6355424e-07 -410.43381 0 1094677 -410.43381 -410.43381 -7.1121591e-09 3.7590214e-09 -1.0252898e-08 -1.4842601e-08 -410.43381 0 Loop time of 1.79989 on 1 procs for 1384 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.432651014 -410.433807074 -410.433807074 Force two-norm initial, final = 0.541045 1.6146e-11 Force max component initial, final = 0.401713 1.27044e-11 Final line search alpha, max atom move = 1 1.27044e-11 Iterations, force evaluations = 1384 2768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3499 | 1.3499 | 1.3499 | 0.0 | 75.00 Neigh | 0.25247 | 0.25247 | 0.25247 | 0.0 | 14.03 Comm | 0.060658 | 0.060658 | 0.060658 | 0.0 | 3.37 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.02 Modify | 0.0014336 | 0.0014336 | 0.0014336 | 0.0 | 0.08 Other | | 0.1352 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22684 ave 22684 max 22684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22684 Ave neighs/atom = 195.552 Neighbor list builds = 482 Dangerous builds = 444 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094677 -410.37334 -410.37334 213.50287 193.17791 -244.35725 691.68793 -410.37334 0 1094700 -410.37572 -410.37572 -37.991789 -35.935727 -14.924093 -63.115546 -410.37572 0 1094800 -410.37589 -410.37589 3.1833311 3.1613931 5.6511007 0.73749949 -410.37589 0 1094900 -410.37589 -410.37589 1.3095914 1.4129798 2.1383266 0.37746766 -410.37589 0 1095000 -410.37589 -410.37589 0.062348932 0.021520324 -0.095700954 0.26122743 -410.37589 0 1095002 -410.37589 -410.37589 0.013812791 0.016774128 0.020461373 0.0042028731 -410.37589 0 Loop time of 0.375126 on 1 procs for 325 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.373337706 -410.375894765 -410.375894765 Force two-norm initial, final = 0.680563 5.46384e-05 Force max component initial, final = 0.592162 1.75232e-05 Final line search alpha, max atom move = 1 1.75232e-05 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3062 | 0.3062 | 0.3062 | 0.0 | 81.63 Neigh | 0.027542 | 0.027542 | 0.027542 | 0.0 | 7.34 Comm | 0.011378 | 0.011378 | 0.011378 | 0.0 | 3.03 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.09 Other | | 0.02959 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095002 -410.29527 -410.29527 256.33987 99.411731 -231.38776 900.99565 -410.29527 0 1095100 -410.29951 -410.29951 27.318713 35.237586 6.3035987 40.414954 -410.29951 0 1095200 -410.29952 -410.29952 -1.0412847 0.11219138 -2.7361421 -0.4999035 -410.29952 0 1095300 -410.29952 -410.29952 0.03392731 0.15871407 -0.095987083 0.039054941 -410.29952 0 1095400 -410.29952 -410.29952 0.024555419 -0.019215076 0.051826976 0.041054355 -410.29952 0 1095500 -410.29952 -410.29952 0.0010677445 0.0048563837 -0.0015462233 -0.0001069268 -410.29952 0 1095532 -410.29952 -410.29952 0.0031281145 -0.0036980136 0.011858491 0.0012238656 -410.29952 0 Loop time of 0.657877 on 1 procs for 530 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.295270982 -410.299518 -410.299518 Force two-norm initial, final = 0.843633 1.10794e-05 Force max component initial, final = 0.771473 1.01574e-05 Final line search alpha, max atom move = 1 1.01574e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54633 | 0.54633 | 0.54633 | 0.0 | 83.05 Neigh | 0.036144 | 0.036144 | 0.036144 | 0.0 | 5.49 Comm | 0.01944 | 0.01944 | 0.01944 | 0.0 | 2.95 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.09 Other | | 0.05525 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22816 ave 22816 max 22816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22816 Ave neighs/atom = 196.69 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095532 -410.2058 -410.2058 298.06436 27.465825 -191.32591 1058.0531 -410.2058 0 1095600 -410.21145 -410.21145 -1.9509652 0.96265261 18.473535 -25.289083 -410.21145 0 1095700 -410.21155 -410.21155 -3.442701 12.160201 -8.9898527 -13.498451 -410.21155 0 1095800 -410.21155 -410.21155 0.25817792 0.12499412 -0.23408314 0.88362278 -410.21155 0 1095900 -410.21155 -410.21155 -0.046467549 -0.022962719 -0.043039482 -0.073400445 -410.21155 0 1096000 -410.21155 -410.21155 -0.0014343582 -0.0021029546 -0.010777627 0.0085775071 -410.21155 0 1096100 -410.21155 -410.21155 0.001277311 0.0012073711 -0.0011258356 0.0037503976 -410.21155 0 1096200 -410.21155 -410.21155 1.7158851e-05 1.6624711e-06 -7.3953352e-06 5.7209417e-05 -410.21155 0 1096300 -410.21155 -410.21155 -2.3211027e-08 9.3716276e-07 8.5519097e-08 -1.0923149e-06 -410.21155 0 1096400 -410.21155 -410.21155 -3.6607339e-09 -1.8574678e-08 -8.3840759e-10 8.4308842e-09 -410.21155 0 1096428 -410.21155 -410.21155 9.6244959e-10 1.7958624e-09 -8.3307784e-10 1.9245642e-09 -410.21155 0 Loop time of 1.02241 on 1 procs for 896 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.205796414 -410.211551001 -410.211551001 Force two-norm initial, final = 0.971468 2.8135e-12 Force max component initial, final = 0.906141 1.64795e-12 Final line search alpha, max atom move = 1 1.64795e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85746 | 0.85746 | 0.85746 | 0.0 | 83.87 Neigh | 0.04969 | 0.04969 | 0.04969 | 0.0 | 4.86 Comm | 0.030185 | 0.030185 | 0.030185 | 0.0 | 2.95 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.08 Other | | 0.08401 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22800 ave 22800 max 22800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22800 Ave neighs/atom = 196.552 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 : 1096428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096428 -410.11314 -410.11314 239.34959 -183.56044 -190.10015 1091.7093 -410.11314 0 1096500 -410.11917 -410.11917 -18.231997 -16.052764 -36.27028 -2.3729457 -410.11917 0 1096600 -410.11925 -410.11925 5.7190078 5.6746928 4.4170324 7.0652982 -410.11925 0 1096700 -410.11925 -410.11925 -1.5914885 -3.4561234 -3.079351 1.7610087 -410.11925 0 1096800 -410.11925 -410.11925 -0.38274586 -0.84025368 -0.04846949 -0.25951442 -410.11925 0 1096900 -410.11925 -410.11925 0.0052811863 -0.00071571553 -0.0014841895 0.018043464 -410.11925 0 1097000 -410.11925 -410.11925 -0.00039560021 -0.012901468 -0.016060544 0.027775211 -410.11925 0 1097100 -410.11925 -410.11925 -0.00086613541 -0.0016176361 -0.0010687647 8.7994565e-05 -410.11925 0 1097200 -410.11925 -410.11925 1.4266347e-06 8.609825e-07 2.0802439e-06 1.3386777e-06 -410.11925 0 1097300 -410.11925 -410.11925 3.0100152e-09 2.8599086e-09 2.3302155e-09 3.8399216e-09 -410.11925 0 1097319 -410.11925 -410.11925 3.4672669e-09 1.5636468e-09 6.8150831e-09 2.0230707e-09 -410.11925 0 Loop time of 1.02871 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 = -410.113142209 -410.119253552 -410.119253552 Force two-norm initial, final = 1.0149 6.7946e-12 Force max component initial, final = 0.935225 5.83992e-12 Final line search alpha, max atom move = 1 5.83992e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84964 | 0.84964 | 0.84964 | 0.0 | 82.59 Neigh | 0.063816 | 0.063816 | 0.063816 | 0.0 | 6.20 Comm | 0.030815 | 0.030815 | 0.030815 | 0.0 | 3.00 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.08 Other | | 0.08341 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22772 ave 22772 max 22772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22772 Ave neighs/atom = 196.31 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 : 1097319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097319 -410.0204 -410.0204 178.65671 -356.82428 -185.65902 1078.4534 -410.0204 0 1097400 -410.02622 -410.02622 -3.5864676 -3.8664718 -6.6635489 -0.22938199 -410.02622 0 1097500 -410.02624 -410.02624 -0.7128948 -0.65398364 -1.1221381 -0.36256267 -410.02624 0 1097600 -410.02624 -410.02624 0.12387918 0.29748151 0.14210765 -0.067951615 -410.02624 0 1097700 -410.02624 -410.02624 0.28543729 0.2157059 -0.18741504 0.82802101 -410.02624 0 1097800 -410.02624 -410.02624 0.050130762 0.0055218467 0.11766383 0.027206608 -410.02624 0 1097900 -410.02624 -410.02624 0.015533533 -0.0041527882 0.02320001 0.027553377 -410.02624 0 1097917 -410.02624 -410.02624 -0.0070006051 -0.019600201 -0.005877969 0.0044763544 -410.02624 0 Loop time of 0.712389 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 = -410.020396321 -410.026239817 -410.026239817 Force two-norm initial, final = 1.03683 2.2041e-05 Force max component initial, final = 0.924096 1.68026e-05 Final line search alpha, max atom move = 1 1.68026e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60359 | 0.60359 | 0.60359 | 0.0 | 84.73 Neigh | 0.026961 | 0.026961 | 0.026961 | 0.0 | 3.78 Comm | 0.020684 | 0.020684 | 0.020684 | 0.0 | 2.90 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.09 Other | | 0.0604 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22772 ave 22772 max 22772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22772 Ave neighs/atom = 196.31 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 : 1097917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097917 -409.93038 -409.93038 136.184 -451.34103 -176.56567 1036.4587 -409.93038 0 1098000 -409.93568 -409.93568 3.5951104 1.3256456 -2.833196 12.292882 -409.93568 0 1098100 -409.93569 -409.93569 1.869869 -0.14281042 4.3340347 1.4183826 -409.93569 0 1098200 -409.93569 -409.93569 -0.065093666 -0.081442593 0.011415171 -0.12525358 -409.93569 0 1098300 -409.93569 -409.93569 -0.0095987173 0.020158014 -0.041199879 -0.0077542874 -409.93569 0 1098400 -409.93569 -409.93569 0.0021610567 0.0022137423 0.0034211774 0.00084825045 -409.93569 0 1098500 -409.93569 -409.93569 -0.00036978649 -0.00018098738 -0.00050703867 -0.00042133342 -409.93569 0 1098600 -409.93569 -409.93569 -4.0212227e-08 6.210051e-08 -3.6303351e-07 1.8029631e-07 -409.93569 0 1098700 -409.93569 -409.93569 1.8755591e-08 9.2282905e-09 1.6841599e-08 3.0196884e-08 -409.93569 0 1098731 -409.93569 -409.93569 -1.1001146e-09 -3.6174486e-10 2.8915728e-10 -3.2277561e-09 -409.93569 0 Loop time of 1.02537 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 = -409.930382839 -409.935687243 -409.935687243 Force two-norm initial, final = 1.02705 4.20258e-12 Force max component initial, final = 0.888279 2.76548e-12 Final line search alpha, max atom move = 1 2.76548e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87117 | 0.87117 | 0.87117 | 0.0 | 84.96 Neigh | 0.034294 | 0.034294 | 0.034294 | 0.0 | 3.34 Comm | 0.029646 | 0.029646 | 0.029646 | 0.0 | 2.89 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.09 Other | | 0.08919 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22772 ave 22772 max 22772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22772 Ave neighs/atom = 196.31 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 : 1098731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098731 -409.95054 -409.95054 -29.466151 -4.2200228 90.216469 -174.3949 -409.95054 0 1098800 -409.95068 -409.95068 0.91941132 1.9651124 -0.54094979 1.3340714 -409.95068 0 1098900 -409.95069 -409.95069 0.77581027 0.75718451 -0.32764515 1.8978914 -409.95069 0 1099000 -409.95069 -409.95069 0.4771061 0.31072188 0.31376963 0.8068268 -409.95069 0 1099100 -409.95069 -409.95069 0.008602647 0.049521995 -0.071651695 0.047937641 -409.95069 0 1099200 -409.95069 -409.95069 -0.0025373431 -0.0030315371 -0.0035023591 -0.0010781332 -409.95069 0 1099300 -409.95069 -409.95069 -1.0063362e-06 -6.7662327e-07 -2.0178943e-06 -3.2449108e-07 -409.95069 0 1099400 -409.95069 -409.95069 9.0836236e-09 8.3103773e-09 1.0308585e-08 8.6319081e-09 -409.95069 0 1099500 -409.95069 -409.95069 7.5021329e-10 -6.0651196e-09 1.1414205e-08 -3.0984452e-09 -409.95069 0 1099506 -409.95069 -409.95069 7.0551785e-10 -3.2981127e-10 8.9879847e-10 1.5475664e-09 -409.95069 0 Loop time of 0.88776 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 = -409.950539677 -409.950685368 -409.950685368 Force two-norm initial, final = 0.174953 2.92849e-12 Force max component initial, final = 0.149486 1.32659e-12 Final line search alpha, max atom move = 1 1.32659e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77137 | 0.77137 | 0.77137 | 0.0 | 86.89 Neigh | 0.014049 | 0.014049 | 0.014049 | 0.0 | 1.58 Comm | 0.024759 | 0.024759 | 0.024759 | 0.0 | 2.79 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.09 Other | | 0.07665 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22764 ave 22764 max 22764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22764 Ave neighs/atom = 196.241 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 : 1099506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099506 -409.8634 -409.8634 123.30223 -437.77498 -146.81197 954.49363 -409.8634 0 1099600 -409.86781 -409.86781 0.36259474 -1.4001343 -2.8662414 5.35416 -409.86781 0 1099700 -409.86782 -409.86782 -1.1324201 -2.572848 -0.30504045 -0.51937186 -409.86782 0 1099800 -409.86782 -409.86782 -0.50092842 -0.49848857 -0.73733665 -0.26696005 -409.86782 0 1099900 -409.86782 -409.86782 -0.13007835 -0.020243585 -0.12772861 -0.24226285 -409.86782 0 1100000 -409.86782 -409.86782 -0.038180387 0.027132682 -0.058792972 -0.082880871 -409.86782 0 1100100 -409.86782 -409.86782 0.052029871 -0.079545719 0.10239559 0.13323975 -409.86782 0 1100200 -409.86782 -409.86782 -0.017130991 0.014443037 -0.016145718 -0.049690291 -409.86782 0 1100300 -409.86782 -409.86782 -0.0067315277 -0.0074925751 -0.006134905 -0.006567103 -409.86782 0 1100400 -409.86782 -409.86782 -4.3967464e-05 -0.00016349497 -2.6489127e-05 5.8081707e-05 -409.86782 0 1100500 -409.86782 -409.86782 -3.4913317e-06 -4.9233497e-05 5.3174539e-05 -1.4415037e-05 -409.86782 0 1100565 -409.86782 -409.86782 -1.5648413e-07 -1.07583e-05 1.4725086e-06 8.8163385e-06 -409.86782 0 Loop time of 1.17572 on 1 procs for 1059 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.863404896 -409.86782074 -409.86782074 Force two-norm initial, final = 0.950815 1.23472e-08 Force max component initial, final = 0.818136 9.22546e-09 Final line search alpha, max atom move = 1 9.22546e-09 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0092 | 1.0092 | 1.0092 | 0.0 | 85.83 Neigh | 0.035578 | 0.035578 | 0.035578 | 0.0 | 3.03 Comm | 0.033111 | 0.033111 | 0.033111 | 0.0 | 2.82 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.02 Modify | 0.0010707 | 0.0010707 | 0.0010707 | 0.0 | 0.09 Other | | 0.09654 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22976 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 198.069 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 : 1100565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100565 -409.79001 -409.79001 98.591712 -408.89289 -134.56847 839.2365 -409.79001 0 1100600 -409.79336 -409.79336 -0.76359776 -11.131539 10.664279 -1.8235337 -409.79336 0 1100700 -409.79347 -409.79347 0.10204093 -0.84653607 2.4238022 -1.2711433 -409.79347 0 1100800 -409.79348 -409.79348 -0.94814018 -0.2723375 -1.5962368 -0.97584625 -409.79348 0 1100900 -409.79348 -409.79348 0.098849477 0.015168898 0.16754563 0.1138339 -409.79348 0 1100946 -409.79348 -409.79348 -0.00034000703 -0.010142928 0.007911822 0.0012110849 -409.79348 0 Loop time of 0.429828 on 1 procs for 381 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.790013244 -409.793475367 -409.793475367 Force two-norm initial, final = 0.846047 1.26903e-05 Force max component initial, final = 0.719453 8.69859e-06 Final line search alpha, max atom move = 1 8.69859e-06 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35361 | 0.35361 | 0.35361 | 0.0 | 82.27 Neigh | 0.029213 | 0.029213 | 0.029213 | 0.0 | 6.80 Comm | 0.012932 | 0.012932 | 0.012932 | 0.0 | 3.01 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.08 Other | | 0.03364 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22968 ave 22968 max 22968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22968 Ave neighs/atom = 198 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100946 -409.72705 -409.72705 79.048774 -357.43269 -119.32676 713.90577 -409.72705 0 1101000 -409.72953 -409.72953 -13.648255 0.75759348 -23.759367 -17.942993 -409.72953 0 1101100 -409.72956 -409.72956 -0.12217373 -0.94543371 -0.97606192 1.5549744 -409.72956 0 1101200 -409.72956 -409.72956 0.059772748 -0.19106538 0.16837154 0.20201209 -409.72956 0 1101300 -409.72956 -409.72956 0.076065264 0.3575031 -0.29691536 0.16760805 -409.72956 0 1101400 -409.72956 -409.72956 0.0051802504 0.006373029 0.0083073855 0.00086033652 -409.72956 0 1101500 -409.72956 -409.72956 0.00048394607 -0.00016631666 0.00075529063 0.00086286424 -409.72956 0 1101600 -409.72956 -409.72956 6.1186721e-05 4.7479469e-05 2.1843008e-05 0.00011423768 -409.72956 0 1101700 -409.72956 -409.72956 -9.9514395e-07 1.9763036e-05 -7.3919131e-06 -1.5356555e-05 -409.72956 0 1101800 -409.72956 -409.72956 -5.4043277e-08 -2.7354042e-08 -1.06785e-07 -2.7990786e-08 -409.72956 0 1101843 -409.72956 -409.72956 -9.1462075e-09 -2.7387668e-09 -1.8095643e-08 -6.6042128e-09 -409.72956 0 Loop time of 1.02174 on 1 procs for 897 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.727049006 -409.729562849 -409.729562849 Force two-norm initial, final = 0.724277 1.69089e-11 Force max component initial, final = 0.612093 1.55164e-11 Final line search alpha, max atom move = 1 1.55164e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87746 | 0.87746 | 0.87746 | 0.0 | 85.88 Neigh | 0.029578 | 0.029578 | 0.029578 | 0.0 | 2.89 Comm | 0.028859 | 0.028859 | 0.028859 | 0.0 | 2.82 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.09 Other | | 0.08478 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22980 ave 22980 max 22980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22980 Ave neighs/atom = 198.103 Neighbor list builds = 56 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1101843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101843 -409.6755 -409.6755 68.474162 -286.32723 -99.055573 590.80529 -409.6755 0 1101900 -409.67718 -409.67718 0.55515857 -0.3525135 0.45135184 1.5666374 -409.67718 0 1102000 -409.67719 -409.67719 -0.38120452 0.24113354 -0.33239043 -1.0523567 -409.67719 0 1102100 -409.67719 -409.67719 -0.78169348 0.25584851 -1.1392674 -1.4616616 -409.67719 0 1102200 -409.67719 -409.67719 0.00030492986 -0.0048564182 -0.0068152531 0.012586461 -409.67719 0 1102300 -409.67719 -409.67719 4.865377e-06 1.1202543e-06 9.483737e-06 3.9921397e-06 -409.67719 0 1102400 -409.67719 -409.67719 4.7836619e-07 7.7185442e-07 4.7916119e-07 1.8408297e-07 -409.67719 0 1102450 -409.67719 -409.67719 9.7975053e-10 -8.0539961e-09 -2.2571219e-09 1.325037e-08 -409.67719 0 Loop time of 0.655711 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 = -409.675502307 -409.677194813 -409.677194813 Force two-norm initial, final = 0.595648 1.94211e-11 Force max component initial, final = 0.506606 1.13603e-11 Final line search alpha, max atom move = 1 1.13603e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55977 | 0.55977 | 0.55977 | 0.0 | 85.37 Neigh | 0.024515 | 0.024515 | 0.024515 | 0.0 | 3.74 Comm | 0.018573 | 0.018573 | 0.018573 | 0.0 | 2.83 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.09 Other | | 0.05213 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23008 ave 23008 max 23008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23008 Ave neighs/atom = 198.345 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102450 -409.63605 -409.63605 54.076278 -211.23189 -81.34137 454.80209 -409.63605 0 1102500 -409.63702 -409.63702 -18.577154 -15.099026 -33.440405 -7.1920306 -409.63702 0 1102600 -409.63705 -409.63705 0.81712927 0.32097596 1.5362013 0.59421055 -409.63705 0 1102700 -409.63705 -409.63705 0.078710941 -0.32500041 0.3515084 0.20962483 -409.63705 0 1102800 -409.63705 -409.63705 0.023710837 0.068683142 -0.0013138334 0.0037632021 -409.63705 0 1102900 -409.63705 -409.63705 -2.5702844e-05 -3.4910444e-05 -1.3838827e-05 -2.835926e-05 -409.63705 0 1102986 -409.63705 -409.63705 -1.3421218e-07 -1.4206382e-07 -1.6304427e-07 -9.7528434e-08 -409.63705 0 Loop time of 0.617055 on 1 procs for 536 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 = -409.636051276 -409.63704638 -409.63704638 Force two-norm initial, final = 0.455828 2.44409e-10 Force max component initial, final = 0.390023 1.39832e-10 Final line search alpha, max atom move = 1 1.39832e-10 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53076 | 0.53076 | 0.53076 | 0.0 | 86.01 Neigh | 0.016137 | 0.016137 | 0.016137 | 0.0 | 2.62 Comm | 0.017421 | 0.017421 | 0.017421 | 0.0 | 2.82 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.09 Other | | 0.05211 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23012 ave 23012 max 23012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23012 Ave neighs/atom = 198.379 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 : 1102986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102986 -409.60907 -409.60907 37.127131 -133.72602 -65.636665 310.74408 -409.60907 0 1103000 -409.60948 -409.60948 -24.641481 -13.45796 -17.747901 -42.718583 -409.60948 0 1103100 -409.60953 -409.60953 -7.1012407 -8.5762778 -7.5666218 -5.1608226 -409.60953 0 1103200 -409.60954 -409.60954 -0.175741 0.91146994 0.19028629 -1.6289792 -409.60954 0 1103300 -409.60954 -409.60954 0.34197567 -0.19877172 0.76738745 0.45731127 -409.60954 0 1103400 -409.60954 -409.60954 -0.058819717 -0.088766459 0.054977608 -0.1426703 -409.60954 0 1103500 -409.60954 -409.60954 0.00014205889 -8.3889337e-05 0.00034993588 0.00016013011 -409.60954 0 1103600 -409.60954 -409.60954 6.3009811e-05 -0.00038134701 0.0003529037 0.00021747275 -409.60954 0 1103700 -409.60954 -409.60954 3.5339196e-05 -1.4542435e-05 8.3515595e-05 3.7044428e-05 -409.60954 0 1103800 -409.60954 -409.60954 1.3345278e-08 2.6616558e-08 7.0145704e-09 6.4047051e-09 -409.60954 0 1103899 -409.60954 -409.60954 -5.2510484e-09 -5.2655652e-09 -5.0418095e-09 -5.4457705e-09 -409.60954 0 Loop time of 1.06658 on 1 procs for 913 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.60906835 -409.609535337 -409.609535337 Force two-norm initial, final = 0.309455 7.90304e-12 Force max component initial, final = 0.266504 4.67013e-12 Final line search alpha, max atom move = 1 4.67013e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92328 | 0.92328 | 0.92328 | 0.0 | 86.56 Neigh | 0.022234 | 0.022234 | 0.022234 | 0.0 | 2.08 Comm | 0.029744 | 0.029744 | 0.029744 | 0.0 | 2.79 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00097132 | 0.00097132 | 0.00097132 | 0.0 | 0.09 Other | | 0.09018 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23036 ave 23036 max 23036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23036 Ave neighs/atom = 198.586 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 : 1103899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103899 -409.59478 -409.59478 19.029876 -54.707706 -51.236678 163.03401 -409.59478 0 1103900 -409.59479 -409.59479 -28.885179 -31.642759 -29.68275 -25.330028 -409.59479 0 1104000 -409.59491 -409.59491 -0.93086973 -1.4976393 -0.40600968 -0.88896024 -409.59491 0 1104100 -409.59491 -409.59491 0.069930989 0.1058495 -0.046017876 0.14996135 -409.59491 0 1104200 -409.59491 -409.59491 0.032987747 0.090982097 -0.24265613 0.25063728 -409.59491 0 1104300 -409.59491 -409.59491 -0.06547335 -0.074482315 -0.036622216 -0.08531552 -409.59491 0 1104400 -409.59491 -409.59491 -0.0011277629 -0.011402385 0.0065756163 0.0014434801 -409.59491 0 1104500 -409.59491 -409.59491 -0.0002784217 -0.00019210461 -0.00014462666 -0.00049853383 -409.59491 0 1104561 -409.59491 -409.59491 0.00057049249 0.0013824946 0.001000865 -0.00067188211 -409.59491 0 Loop time of 0.757698 on 1 procs for 662 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.5947767 -409.594911098 -409.594911098 Force two-norm initial, final = 0.16158 1.6016e-06 Force max component initial, final = 0.139831 1.18579e-06 Final line search alpha, max atom move = 1 1.18579e-06 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66067 | 0.66067 | 0.66067 | 0.0 | 87.19 Neigh | 0.010967 | 0.010967 | 0.010967 | 0.0 | 1.45 Comm | 0.02074 | 0.02074 | 0.02074 | 0.0 | 2.74 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.09 Other | | 0.06449 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23024 ave 23024 max 23024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23024 Ave neighs/atom = 198.483 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104561 -409.5933 -409.5933 0.94219768 25.121046 -37.541579 15.247127 -409.5933 0 1104600 -409.59331 -409.59331 0.55655741 0.45173337 0.8322861 0.38565277 -409.59331 0 1104700 -409.59331 -409.59331 0.32295652 0.36507883 0.51824392 0.085546815 -409.59331 0 1104800 -409.59331 -409.59331 0.26511301 0.69192137 0.57868579 -0.47526812 -409.59331 0 1104900 -409.59331 -409.59331 -0.10588657 -0.64566499 0.084558682 0.24344661 -409.59331 0 1105000 -409.59331 -409.59331 -0.01877155 -0.031936444 -0.016129226 -0.0082489807 -409.59331 0 1105100 -409.59331 -409.59331 -4.4953902e-05 -0.00014634509 -2.9329824e-06 1.4416361e-05 -409.59331 0 1105109 -409.59331 -409.59331 5.1070368e-05 8.0424318e-06 -4.4907184e-06 0.00014965939 -409.59331 0 Loop time of 0.63134 on 1 procs for 548 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.593299384 -409.593308038 -409.593308038 Force two-norm initial, final = 0.0427254 1.95741e-07 Force max component initial, final = 0.0321995 1.28363e-07 Final line search alpha, max atom move = 1 1.28363e-07 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55802 | 0.55802 | 0.55802 | 0.0 | 88.39 Neigh | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 0.14 Comm | 0.016961 | 0.016961 | 0.016961 | 0.0 | 2.69 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.09 Other | | 0.05477 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105109 -409.60468 -409.60468 -16.104369 105.20743 -24.011523 -129.50901 -409.60468 0 1105200 -409.60477 -409.60477 4.278179 6.9147341 3.1788068 2.740996 -409.60477 0 1105300 -409.60477 -409.60477 -0.19616561 0.42981439 -0.16735585 -0.85095537 -409.60477 0 1105400 -409.60477 -409.60477 0.65107449 0.98090953 0.44696652 0.52534741 -409.60477 0 1105500 -409.60477 -409.60477 -0.069099197 -0.11088694 0.033822949 -0.1302336 -409.60477 0 1105600 -409.60477 -409.60477 -0.0046329267 -0.010062297 -0.0071488553 0.0033123721 -409.60477 0 1105700 -409.60477 -409.60477 -0.0046507091 -0.0052816512 -0.0063927371 -0.002277739 -409.60477 0 1105800 -409.60477 -409.60477 -0.0020726281 -0.0048487664 0.0053142427 -0.0066833605 -409.60477 0 1105837 -409.60477 -409.60477 0.00037704192 -0.0095700711 0.0021049159 0.008596281 -409.60477 0 Loop time of 0.826681 on 1 procs for 728 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.604681798 -409.604772175 -409.604772175 Force two-norm initial, final = 0.14978 1.12044e-05 Force max component initial, final = 0.11108 8.20752e-06 Final line search alpha, max atom move = 1 8.20752e-06 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72816 | 0.72816 | 0.72816 | 0.0 | 88.08 Neigh | 0.0050197 | 0.0050197 | 0.0050197 | 0.0 | 0.61 Comm | 0.022435 | 0.022435 | 0.022435 | 0.0 | 2.71 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.09 Other | | 0.07018 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22996 ave 22996 max 22996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22996 Ave neighs/atom = 198.241 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 : 1105837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105837 -409.62889 -409.62889 -31.100244 185.1024 -10.113499 -268.28963 -409.62889 0 1105900 -409.62926 -409.62926 -8.617453 -12.835427 -10.614289 -2.4026424 -409.62926 0 1106000 -409.62926 -409.62926 0.11720263 0.11282948 0.099995507 0.13878292 -409.62926 0 1106100 -409.62926 -409.62926 -0.45623938 -0.22146933 -0.15491482 -0.99233399 -409.62926 0 1106200 -409.62926 -409.62926 -0.001649259 -0.016071754 0.0060958764 0.0050281004 -409.62926 0 1106300 -409.62926 -409.62926 -0.0065628829 0.010065148 -0.0078130629 -0.021940733 -409.62926 0 1106400 -409.62926 -409.62926 -0.0051292883 0.0042035346 0.0040106107 -0.02360201 -409.62926 0 1106500 -409.62926 -409.62926 -0.00062117163 -0.00080362212 -0.00049572774 -0.00056416504 -409.62926 0 1106600 -409.62926 -409.62926 3.7999843e-07 4.6698799e-05 -4.3151229e-05 -2.4075743e-06 -409.62926 0 1106700 -409.62926 -409.62926 7.0306996e-08 3.4252802e-08 7.2393395e-08 1.0427479e-07 -409.62926 0 1106721 -409.62926 -409.62926 1.3904113e-08 1.3324805e-08 -4.4624591e-09 3.2849994e-08 -409.62926 0 Loop time of 1.52459 on 1 procs for 884 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.628893031 -409.629264281 -409.629264281 Force two-norm initial, final = 0.290711 3.33658e-11 Force max component initial, final = 0.230108 2.81768e-11 Final line search alpha, max atom move = 1 2.81768e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2808 | 1.2808 | 1.2808 | 0.0 | 84.01 Neigh | 0.070805 | 0.070805 | 0.070805 | 0.0 | 4.64 Comm | 0.033163 | 0.033163 | 0.033163 | 0.0 | 2.18 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 0.06 Other | | 0.1386 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22992 ave 22992 max 22992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22992 Ave neighs/atom = 198.207 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 : 1106721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106721 -409.66581 -409.66581 -42.974169 264.45041 4.6965981 -398.06951 -409.66581 0 1106800 -409.66661 -409.66661 -11.256387 -1.592762 -6.2127674 -25.963631 -409.66661 0 1106900 -409.66664 -409.66664 -4.765134 -2.1925649 1.0693935 -13.172231 -409.66664 0 1107000 -409.66664 -409.66664 -2.8909057 -2.8322854 -2.765854 -3.0745777 -409.66664 0 1107100 -409.66664 -409.66664 0.27283051 -0.36621888 0.4605808 0.7241296 -409.66664 0 1107200 -409.66664 -409.66664 -0.10329414 -0.14697149 -0.011690579 -0.15122035 -409.66664 0 1107250 -409.66664 -409.66664 -0.032729195 -0.0013425336 -0.054821639 -0.042023412 -409.66664 0 Loop time of 0.995931 on 1 procs for 529 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.665806315 -409.666639836 -409.666639836 Force two-norm initial, final = 0.426602 7.03229e-05 Force max component initial, final = 0.341402 4.70171e-05 Final line search alpha, max atom move = 1 4.70171e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7643 | 0.7643 | 0.7643 | 0.0 | 76.74 Neigh | 0.12826 | 0.12826 | 0.12826 | 0.0 | 12.88 Comm | 0.035813 | 0.035813 | 0.035813 | 0.0 | 3.60 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.01 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.06 Other | | 0.06683 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22996 ave 22996 max 22996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22996 Ave neighs/atom = 198.241 Neighbor list builds = 218 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107250 -409.71516 -409.71516 -50.524554 342.86599 20.985079 -515.42473 -409.71516 0 1107300 -409.71655 -409.71655 -13.674431 -5.3470147 -9.4638269 -26.212452 -409.71655 0 1107400 -409.7166 -409.7166 2.0776578 1.9557282 2.545275 1.7319704 -409.7166 0 1107500 -409.7166 -409.7166 0.079018627 0.84521525 0.010426598 -0.61858596 -409.7166 0 1107600 -409.7166 -409.7166 -0.22583119 -0.37708258 -0.41593705 0.11552605 -409.7166 0 1107700 -409.7166 -409.7166 0.012935969 -0.088136757 -0.058655305 0.18559997 -409.7166 0 1107751 -409.7166 -409.7166 -0.024789873 -0.042180151 -0.014812469 -0.017377001 -409.7166 0 Loop time of 0.955718 on 1 procs for 501 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.715156133 -409.716603684 -409.716603684 Force two-norm initial, final = 0.553292 4.65349e-05 Force max component initial, final = 0.44202 3.61621e-05 Final line search alpha, max atom move = 1 3.61621e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81207 | 0.81207 | 0.81207 | 0.0 | 84.97 Neigh | 0.045387 | 0.045387 | 0.045387 | 0.0 | 4.75 Comm | 0.034699 | 0.034699 | 0.034699 | 0.0 | 3.63 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.06 Other | | 0.06293 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22992 ave 22992 max 22992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22992 Ave neighs/atom = 198.207 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 : 1107751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107751 -409.77647 -409.77647 -55.598019 415.37285 39.02059 -621.1875 -409.77647 0 1107800 -409.77855 -409.77855 19.357787 9.2133559 -8.6880714 57.548076 -409.77855 0 1107900 -409.77863 -409.77863 4.6026853 -1.9936467 -7.6003015 23.402004 -409.77863 0 1108000 -409.77863 -409.77863 1.3934648 1.5118533 1.6832036 0.98533754 -409.77863 0 1108100 -409.77863 -409.77863 0.50582875 0.60574899 0.64212799 0.26960926 -409.77863 0 1108200 -409.77863 -409.77863 0.36138392 0.53833161 0.47945935 0.066360822 -409.77863 0 1108300 -409.77863 -409.77863 -0.093175531 -0.10391866 -0.080827432 -0.094780502 -409.77863 0 1108400 -409.77863 -409.77863 0.0076424376 0.0073930372 0.0091479594 0.0063863163 -409.77863 0 1108500 -409.77863 -409.77863 -0.00091187156 -0.00054321451 -9.8461759e-05 -0.0020939384 -409.77863 0 1108534 -409.77863 -409.77863 7.7526173e-07 2.3595985e-06 1.5825921e-06 -1.6164054e-06 -409.77863 0 Loop time of 1.1862 on 1 procs for 783 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.776467343 -409.778634534 -409.778634534 Force two-norm initial, final = 0.66874 7.45616e-09 Force max component initial, final = 0.532673 2.28466e-09 Final line search alpha, max atom move = 1 2.28466e-09 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89529 | 0.89529 | 0.89529 | 0.0 | 75.48 Neigh | 0.18468 | 0.18468 | 0.18468 | 0.0 | 15.57 Comm | 0.032624 | 0.032624 | 0.032624 | 0.0 | 2.75 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.07 Other | | 0.07263 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22988 ave 22988 max 22988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22988 Ave neighs/atom = 198.172 Neighbor list builds = 266 Dangerous builds = 220 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108534 -409.84851 -409.84851 -86.787693 439.12364 54.341099 -753.82782 -409.84851 0 1108600 -409.85157 -409.85157 -13.337656 -13.796703 -16.076254 -10.140011 -409.85157 0 1108700 -409.85162 -409.85162 0.03510762 4.6888585 -3.8876512 -0.69588447 -409.85162 0 1108800 -409.85162 -409.85162 -0.88582875 -1.0343765 -0.65952909 -0.96358062 -409.85162 0 1108900 -409.85162 -409.85162 0.080127566 -0.52605512 0.66363096 0.10280686 -409.85162 0 1109000 -409.85162 -409.85162 -0.029851682 0.028409597 -0.032287361 -0.085677283 -409.85162 0 1109100 -409.85162 -409.85162 -0.0088095587 0.001217499 -0.016343672 -0.011302503 -409.85162 0 1109200 -409.85162 -409.85162 0.00051334223 0.0024563443 -0.00023050496 -0.00068581264 -409.85162 0 1109203 -409.85162 -409.85162 1.6841794e-05 -7.6400881e-05 0.00019520516 -6.8278897e-05 -409.85162 0 Loop time of 1.05589 on 1 procs for 669 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.848506284 -409.85161624 -409.85161624 Force two-norm initial, final = 0.781268 3.42576e-07 Force max component initial, final = 0.646348 1.67364e-07 Final line search alpha, max atom move = 1 1.67364e-07 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90868 | 0.90868 | 0.90868 | 0.0 | 86.06 Neigh | 0.041136 | 0.041136 | 0.041136 | 0.0 | 3.90 Comm | 0.036825 | 0.036825 | 0.036825 | 0.0 | 3.49 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.07 Other | | 0.06832 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 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 : 1109203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109203 -409.92966 -409.92966 -116.2459 447.55562 73.288348 -869.58166 -409.92966 0 1109300 -409.93365 -409.93365 -7.9786959 1.4152079 -38.595954 13.244659 -409.93365 0 1109400 -409.93366 -409.93366 3.8271126 3.4950682 7.8741831 0.11208658 -409.93366 0 1109500 -409.93366 -409.93366 0.72286512 0.94348085 0.48873063 0.73638388 -409.93366 0 1109600 -409.93366 -409.93366 -0.035916859 -0.027447704 0.15830275 -0.23860562 -409.93366 0 1109700 -409.93366 -409.93366 0.012382846 0.046264538 -0.00060941403 -0.0085065864 -409.93366 0 1109701 -409.93366 -409.93366 -0.0068340165 -0.005149252 -0.0083404716 -0.0070123257 -409.93366 0 Loop time of 0.632935 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 = -409.929658714 -409.933658965 -409.933658965 Force two-norm initial, final = 0.876532 1.58621e-05 Force max component initial, final = 0.745496 7.14982e-06 Final line search alpha, max atom move = 1 7.14982e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53298 | 0.53298 | 0.53298 | 0.0 | 84.21 Neigh | 0.027331 | 0.027331 | 0.027331 | 0.0 | 4.32 Comm | 0.018309 | 0.018309 | 0.018309 | 0.0 | 2.89 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.09 Other | | 0.05365 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22785 ave 22785 max 22785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22785 Ave neighs/atom = 196.422 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 : 1109701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109701 -410.0171 -410.0171 -194.14178 350.32812 85.517328 -1018.2708 -410.0171 0 1109800 -410.02226 -410.02226 -22.44397 -32.175509 -1.2400143 -33.916388 -410.02226 0 1109900 -410.02227 -410.02227 -0.78182026 -1.1325327 1.4838527 -2.6967808 -410.02227 0 1110000 -410.02227 -410.02227 -0.47803769 -0.858445 -0.79403228 0.2183642 -410.02227 0 1110100 -410.02227 -410.02227 0.021889741 -0.088759933 -0.12231004 0.27673919 -410.02227 0 1110200 -410.02227 -410.02227 0.0075872929 -0.0060221047 -0.0014695889 0.030253572 -410.02227 0 1110300 -410.02227 -410.02227 -0.0024645528 -0.002189802 -0.0017052946 -0.0034985617 -410.02227 0 1110400 -410.02227 -410.02227 9.0147679e-05 9.0730965e-05 0.00011697882 6.2733256e-05 -410.02227 0 1110500 -410.02227 -410.02227 -8.7453271e-08 -1.1785363e-07 -4.4001394e-08 -1.0050479e-07 -410.02227 0 1110573 -410.02227 -410.02227 -2.8710498e-09 -9.823301e-10 -2.3087605e-09 -5.3220588e-09 -410.02227 0 Loop time of 1.43971 on 1 procs for 872 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.017097849 -410.022268184 -410.022268184 Force two-norm initial, final = 0.965426 8.69589e-12 Force max component initial, final = 0.872835 4.56303e-12 Final line search alpha, max atom move = 1 4.56303e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2301 | 1.2301 | 1.2301 | 0.0 | 85.44 Neigh | 0.040309 | 0.040309 | 0.040309 | 0.0 | 2.80 Comm | 0.039447 | 0.039447 | 0.039447 | 0.0 | 2.74 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 0.07 Other | | 0.1287 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 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 : 1110573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110573 -410.10857 -410.10857 -302.00698 164.90157 89.110703 -1160.0332 -410.10857 0 1110600 -410.11437 -410.11437 -2.1568382 6.5483914 -3.3164058 -9.7025001 -410.11437 0 1110700 -410.11484 -410.11484 13.661022 -3.0637428 20.543179 23.50363 -410.11484 0 1110800 -410.11485 -410.11485 0.84011998 0.61191282 0.90334057 1.0051065 -410.11485 0 1110900 -410.11485 -410.11485 0.071082592 0.044528011 0.0034930651 0.1652267 -410.11485 0 1111000 -410.11485 -410.11485 0.001902446 0.017915623 -0.002200863 -0.010007422 -410.11485 0 1111100 -410.11485 -410.11485 1.4957518e-05 4.7398758e-05 -2.6144852e-05 2.3618649e-05 -410.11485 0 1111200 -410.11485 -410.11485 3.680651e-07 4.4399185e-07 3.2044308e-07 3.3976037e-07 -410.11485 0 1111300 -410.11485 -410.11485 -1.2946473e-08 -3.4049134e-08 9.318133e-09 -1.4108418e-08 -410.11485 0 1111316 -410.11485 -410.11485 -2.4359089e-09 -1.9820536e-09 2.2177484e-09 -7.5434216e-09 -410.11485 0 Loop time of 1.16413 on 1 procs for 743 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.108566764 -410.114845366 -410.114845366 Force two-norm initial, final = 1.04903 8.32435e-12 Force max component initial, final = 0.994123 6.4659e-12 Final line search alpha, max atom move = 1 6.4659e-12 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96429 | 0.96429 | 0.96429 | 0.0 | 82.83 Neigh | 0.065158 | 0.065158 | 0.065158 | 0.0 | 5.60 Comm | 0.029703 | 0.029703 | 0.029703 | 0.0 | 2.55 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.00097585 | 0.00097585 | 0.00097585 | 0.0 | 0.08 Other | | 0.1038 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22800 ave 22800 max 22800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22800 Ave neighs/atom = 196.552 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 : 1111316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111316 -410.20263 -410.20263 -373.1789 -14.958337 117.00256 -1221.5809 -410.20263 0 1111400 -410.20941 -410.20941 7.2824013 8.8318534 6.6203479 6.3950025 -410.20941 0 1111500 -410.20944 -410.20944 2.745316 6.375619 7.1656323 -5.3053033 -410.20944 0 1111600 -410.20944 -410.20944 -0.045423512 0.45671111 -0.38694807 -0.20603358 -410.20944 0 1111700 -410.20944 -410.20944 0.016267936 -0.23719319 0.18410743 0.10188956 -410.20944 0 1111800 -410.20944 -410.20944 0.0003566922 -0.00012091058 0.0016801899 -0.0004892027 -410.20944 0 1111893 -410.20944 -410.20944 9.1266139e-05 0.0001068677 7.8651075e-05 8.8279643e-05 -410.20944 0 Loop time of 0.87319 on 1 procs for 577 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.202627535 -410.209441121 -410.209441121 Force two-norm initial, final = 1.09378 1.36669e-07 Force max component initial, final = 1.04654 9.15118e-08 Final line search alpha, max atom move = 1 9.15118e-08 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73975 | 0.73975 | 0.73975 | 0.0 | 84.72 Neigh | 0.03877 | 0.03877 | 0.03877 | 0.0 | 4.44 Comm | 0.0237 | 0.0237 | 0.0237 | 0.0 | 2.71 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.07 Other | | 0.07021 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22792 ave 22792 max 22792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22792 Ave neighs/atom = 196.483 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 : 1111893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111893 -410.29628 -410.29628 -398.8214 -177.97395 147.37793 -1165.8682 -410.29628 0 1111900 -410.30073 -410.30073 -52.69982 -47.048992 -86.988973 -24.061494 -410.30073 0 1112000 -410.3025 -410.3025 -52.817323 -21.538225 -49.883825 -87.029918 -410.3025 0 1112100 -410.30253 -410.30253 12.831721 19.789956 18.299904 0.40530449 -410.30253 0 1112200 -410.30253 -410.30253 -0.39989762 -0.48638572 -0.37903504 -0.33427209 -410.30253 0 1112300 -410.30253 -410.30253 0.017493462 0.016459801 0.020874859 0.015145725 -410.30253 0 1112400 -410.30253 -410.30253 -0.00031380309 -0.00097899262 -0.00012487123 0.00016245458 -410.30253 0 1112500 -410.30253 -410.30253 -5.4519436e-07 -2.0515015e-06 5.704162e-06 -5.2882436e-06 -410.30253 0 1112600 -410.30253 -410.30253 8.3035232e-09 5.7791181e-08 1.4758479e-08 -4.7639091e-08 -410.30253 0 1112700 -410.30253 -410.30253 -9.2573454e-09 -2.680417e-08 7.1013023e-09 -8.0691689e-09 -410.30253 0 1112711 -410.30253 -410.30253 1.6146072e-08 4.1134884e-10 2.1993194e-08 2.6033674e-08 -410.30253 0 Loop time of 1.38119 on 1 procs for 818 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.296278004 -410.302528143 -410.302528143 Force two-norm initial, final = 1.05876 2.94254e-11 Force max component initial, final = 0.998442 2.22987e-11 Final line search alpha, max atom move = 1 2.22987e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.134 | 1.134 | 1.134 | 0.0 | 82.10 Neigh | 0.069066 | 0.069066 | 0.069066 | 0.0 | 5.00 Comm | 0.062209 | 0.062209 | 0.062209 | 0.0 | 4.50 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.0010197 | 0.0010197 | 0.0010197 | 0.0 | 0.07 Other | | 0.1147 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22816 ave 22816 max 22816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22816 Ave neighs/atom = 196.69 Neighbor list builds = 78 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112711 -410.38154 -410.38154 -367.85394 -265.02698 169.69948 -1008.2343 -410.38154 0 1112800 -410.38626 -410.38626 9.9346395 18.43746 16.882453 -5.515994 -410.38626 0 1112900 -410.38628 -410.38628 -4.9582963 -0.77189796 -1.1239881 -12.979003 -410.38628 0 1113000 -410.38629 -410.38629 -0.56943087 0.61612866 0.87333985 -3.1977611 -410.38629 0 1113100 -410.38629 -410.38629 -1.9967392 -3.6058004 -1.2123009 -1.1721164 -410.38629 0 1113200 -410.38629 -410.38629 0.20062623 0.054935235 0.17199745 0.37494599 -410.38629 0 1113300 -410.38629 -410.38629 0.04477064 0.029314172 -0.042481224 0.14747897 -410.38629 0 1113400 -410.38629 -410.38629 0.0040734389 0.0090884358 0.0060019083 -0.0028700273 -410.38629 0 1113500 -410.38629 -410.38629 -0.0005906891 0.00078013449 -0.0003383196 -0.0022138822 -410.38629 0 1113600 -410.38629 -410.38629 -4.4282268e-05 -4.6221656e-05 -3.3298116e-05 -5.3327032e-05 -410.38629 0 1113700 -410.38629 -410.38629 -2.1288555e-06 -8.7738049e-07 -1.4657124e-06 -4.0434735e-06 -410.38629 0 1113788 -410.38629 -410.38629 -2.0491147e-09 -6.8464083e-10 -1.6891514e-09 -3.7735518e-09 -410.38629 0 Loop time of 2.24663 on 1 procs for 1077 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.381542505 -410.386288245 -410.386288245 Force two-norm initial, final = 0.940402 1.83389e-11 Force max component initial, final = 0.863148 4.59961e-12 Final line search alpha, max atom move = 1 4.59961e-12 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7488 | 1.7488 | 1.7488 | 0.0 | 77.84 Neigh | 0.18229 | 0.18229 | 0.18229 | 0.0 | 8.11 Comm | 0.06117 | 0.06117 | 0.06117 | 0.0 | 2.72 Output | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.02 Modify | 0.001312 | 0.001312 | 0.001312 | 0.0 | 0.06 Other | | 0.2526 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22828 ave 22828 max 22828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22828 Ave neighs/atom = 196.793 Neighbor list builds = 190 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 : 1113788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113788 -410.44997 -410.44997 -290.30677 -290.3077 197.37299 -777.98561 -410.44997 0 1113800 -410.45241 -410.45241 50.393298 66.39495 29.276672 55.508272 -410.45241 0 1113900 -410.45284 -410.45284 -7.0951605 -6.5840287 -14.215982 -0.48547062 -410.45284 0 1114000 -410.45285 -410.45285 2.0567379 1.3142164 1.9401645 2.9158328 -410.45285 0 1114100 -410.45285 -410.45285 1.9577143 2.7479919 2.3257658 0.79938531 -410.45285 0 1114200 -410.45285 -410.45285 -0.49835467 -1.1832942 0.15792685 -0.46969672 -410.45285 0 1114300 -410.45285 -410.45285 -0.086596011 -0.12131462 -0.0044957468 -0.13397766 -410.45285 0 1114400 -410.45285 -410.45285 -0.062534546 -0.066430264 -0.058940311 -0.062233064 -410.45285 0 1114500 -410.45285 -410.45285 0.053787033 0.074926449 0.10043058 -0.013995927 -410.45285 0 1114600 -410.45285 -410.45285 0.0030262001 0.029490708 -0.032523415 0.012111308 -410.45285 0 1114674 -410.45285 -410.45285 -0.00089959386 0.01514244 -0.0085972695 -0.0092439523 -410.45285 0 Loop time of 1.06773 on 1 procs for 886 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.449970511 -410.452849862 -410.452849862 Force two-norm initial, final = 0.758204 1.73357e-05 Force max component initial, final = 0.665847 1.29583e-05 Final line search alpha, max atom move = 1 1.29583e-05 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92067 | 0.92067 | 0.92067 | 0.0 | 86.23 Neigh | 0.025839 | 0.025839 | 0.025839 | 0.0 | 2.42 Comm | 0.029947 | 0.029947 | 0.029947 | 0.0 | 2.80 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.00095963 | 0.00095963 | 0.00095963 | 0.0 | 0.09 Other | | 0.09011 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22828 ave 22828 max 22828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22828 Ave neighs/atom = 196.793 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 : 1114674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114674 -410.49515 -410.49515 -179.6308 -308.03116 264.3601 -495.22136 -410.49515 0 1114700 -410.49626 -410.49626 76.892818 82.844728 61.413939 86.419786 -410.49626 0 1114800 -410.49636 -410.49636 5.9568197 12.261057 18.751686 -13.142284 -410.49636 0 1114900 -410.49637 -410.49637 2.9689025 5.3881136 7.3503449 -3.8317509 -410.49637 0 1115000 -410.49637 -410.49637 2.0405879 3.6035999 4.8391691 -2.3210054 -410.49637 0 1115100 -410.49637 -410.49637 0.63732939 0.61772714 0.66668465 0.62757637 -410.49637 0 1115200 -410.49637 -410.49637 -1.7281368 -1.7813227 -1.9751724 -1.4279154 -410.49637 0 1115300 -410.49637 -410.49637 -0.026919144 0.0010472274 -0.029732452 -0.052072209 -410.49637 0 1115400 -410.49637 -410.49637 -0.0056066717 -0.0060779035 -0.0049998762 -0.0057422355 -410.49637 0 1115500 -410.49637 -410.49637 -0.002996035 -0.0022882289 -0.0041060479 -0.002593828 -410.49637 0 1115552 -410.49637 -410.49637 0.0009231131 -0.001650727 0.0034083542 0.0010117121 -410.49637 0 Loop time of 1.94041 on 1 procs for 878 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.495149591 -410.496370654 -410.496370654 Force two-norm initial, final = 0.563406 3.47738e-06 Force max component initial, final = 0.423755 2.9154e-06 Final line search alpha, max atom move = 1 2.9154e-06 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5368 | 1.5368 | 1.5368 | 0.0 | 79.20 Neigh | 0.18485 | 0.18485 | 0.18485 | 0.0 | 9.53 Comm | 0.063063 | 0.063063 | 0.063063 | 0.0 | 3.25 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01 Modify | 0.0010238 | 0.0010238 | 0.0010238 | 0.0 | 0.05 Other | | 0.1545 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 Neighbor list builds = 180 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 : 1115552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115552 -410.5143 -410.5143 -65.807586 -321.58103 321.86405 -197.70578 -410.5143 0 1115600 -410.51456 -410.51456 -34.796001 -26.603613 -24.219465 -53.564925 -410.51456 0 1115700 -410.51457 -410.51457 -5.9687113 -4.1919798 -3.3464038 -10.36775 -410.51457 0 1115800 -410.51457 -410.51457 -2.9940304 -2.1238443 -1.7648383 -5.0934087 -410.51457 0 1115900 -410.51457 -410.51457 -0.662649 -0.44053985 -0.33227395 -1.2151332 -410.51457 0 1116000 -410.51457 -410.51457 0.91880466 1.399261 2.0642524 -0.70709936 -410.51457 0 1116100 -410.51457 -410.51457 -2.2518972 -1.5729842 -1.2703328 -3.9123747 -410.51457 0 1116199 -410.51457 -410.51457 -0.015000529 -0.01449514 0.010023734 -0.04053018 -410.51457 0 Loop time of 0.872065 on 1 procs for 647 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 = -410.514301436 -410.514570239 -410.514570239 Force two-norm initial, final = 0.427996 5.32753e-05 Force max component initial, final = 0.275383 3.46773e-05 Final line search alpha, max atom move = 1 3.46773e-05 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71675 | 0.71675 | 0.71675 | 0.0 | 82.19 Neigh | 0.054599 | 0.054599 | 0.054599 | 0.0 | 6.26 Comm | 0.026983 | 0.026983 | 0.026983 | 0.0 | 3.09 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.09 Other | | 0.07285 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22656 ave 22656 max 22656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22656 Ave neighs/atom = 195.31 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 : 1116199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116199 -410.50922 -410.50922 38.81649 -324.35737 364.03396 76.772875 -410.50922 0 1116200 -410.50931 -410.50931 -103.80116 -100.65983 -95.233768 -115.50988 -410.50931 0 1116300 -410.50937 -410.50937 0.32840484 -0.83854772 -0.25804497 2.0818072 -410.50937 0 1116400 -410.50937 -410.50937 -3.5051533 -4.5791348 -2.2748117 -3.6615135 -410.50937 0 1116500 -410.50937 -410.50937 -0.16096926 -0.48034574 -0.0032725159 0.00071047288 -410.50937 0 1116600 -410.50937 -410.50937 0.055595733 0.17439248 0.16211132 -0.1697166 -410.50937 0 1116665 -410.50937 -410.50937 0.011423489 0.0114389 0.013109592 0.009721976 -410.50937 0 Loop time of 0.61402 on 1 procs for 466 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 = -410.509223523 -410.509371532 -410.509371532 Force two-norm initial, final = 0.423395 1.96732e-05 Force max component initial, final = 0.311439 1.12125e-05 Final line search alpha, max atom move = 1 1.12125e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53607 | 0.53607 | 0.53607 | 0.0 | 87.30 Neigh | 0.0049288 | 0.0049288 | 0.0049288 | 0.0 | 0.80 Comm | 0.016701 | 0.016701 | 0.016701 | 0.0 | 2.72 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.11 Other | | 0.05557 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22664 ave 22664 max 22664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22664 Ave neighs/atom = 195.379 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 : 1116665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116665 -410.48477 -410.48477 88.848797 -407.72633 386.75974 287.51298 -410.48477 0 1116700 -410.48528 -410.48528 -11.313832 -14.887738 -7.3996618 -11.654097 -410.48528 0 1116800 -410.48529 -410.48529 0.0769159 -0.17239961 -0.069449554 0.47259686 -410.48529 0 1116900 -410.48529 -410.48529 -0.29429773 -0.18266052 -0.39261985 -0.3076128 -410.48529 0 1117000 -410.48529 -410.48529 -0.082471929 -0.045374427 -0.10239257 -0.099648794 -410.48529 0 1117100 -410.48529 -410.48529 -5.1163267e-05 0.0011846026 -0.0040633103 0.0027252178 -410.48529 0 1117152 -410.48529 -410.48529 0.0029704842 0.00037291056 0.0027587129 0.005779829 -410.48529 0 Loop time of 0.861566 on 1 procs for 487 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.484768538 -410.485294692 -410.485294692 Force two-norm initial, final = 0.546059 7.34574e-06 Force max component initial, final = 0.348827 4.94454e-06 Final line search alpha, max atom move = 1 4.94454e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71504 | 0.71504 | 0.71504 | 0.0 | 82.99 Neigh | 0.042725 | 0.042725 | 0.042725 | 0.0 | 4.96 Comm | 0.021391 | 0.021391 | 0.021391 | 0.0 | 2.48 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.07 Other | | 0.08172 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 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 : 1117152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117152 -410.44697 -410.44697 141.65895 -405.73188 391.18099 439.52772 -410.44697 0 1117200 -410.44793 -410.44793 -36.414488 -15.345054 -70.461259 -23.437151 -410.44793 0 1117300 -410.44795 -410.44795 0.64613383 0.66033029 -0.17277408 1.4508453 -410.44795 0 1117400 -410.44795 -410.44795 1.6276218 0.79321333 2.7549265 1.3347255 -410.44795 0 1117500 -410.44795 -410.44795 0.16303697 0.40634758 0.060079709 0.022683627 -410.44795 0 1117600 -410.44795 -410.44795 -0.050185504 -0.07231772 -0.020611573 -0.057627218 -410.44795 0 1117700 -410.44795 -410.44795 -0.005595162 -0.0028042333 -0.012615496 -0.0013657569 -410.44795 0 1117800 -410.44795 -410.44795 -0.00013559626 -8.3675918e-05 -0.00017614707 -0.00014696581 -410.44795 0 1117900 -410.44795 -410.44795 6.7846125e-08 6.4689702e-07 6.5738769e-07 -1.1007463e-06 -410.44795 0 1117971 -410.44795 -410.44795 8.8434258e-09 1.5594548e-09 6.9382291e-09 1.8032593e-08 -410.44795 0 Loop time of 1.10673 on 1 procs for 819 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 = -410.446965672 -410.447952761 -410.447952761 Force two-norm initial, final = 0.622814 1.95027e-11 Force max component initial, final = 0.376056 1.5427e-11 Final line search alpha, max atom move = 1 1.5427e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95998 | 0.95998 | 0.95998 | 0.0 | 86.74 Neigh | 0.021846 | 0.021846 | 0.021846 | 0.0 | 1.97 Comm | 0.029853 | 0.029853 | 0.029853 | 0.0 | 2.70 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.02 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.08 Other | | 0.09394 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117971 -410.40276 -410.40276 186.0676 -346.00639 380.43993 523.76926 -410.40276 0 1118000 -410.40397 -410.40397 -14.585976 -12.185062 -13.444139 -18.128728 -410.40397 0 1118100 -410.40403 -410.40403 -3.0628151 -2.7294175 -4.0288615 -2.4301663 -410.40403 0 1118200 -410.40403 -410.40403 0.55233045 -0.24263409 1.739062 0.1605634 -410.40403 0 1118300 -410.40403 -410.40403 0.042643204 0.019524259 0.073536983 0.03486837 -410.40403 0 1118400 -410.40403 -410.40403 0.00062390794 -0.001472153 0.0055495514 -0.0022056746 -410.40403 0 1118500 -410.40403 -410.40403 0.001840163 0.0029934558 0.0029569324 -0.00042989928 -410.40403 0 1118513 -410.40403 -410.40403 -0.0010247324 -0.0015053889 -0.00080527341 -0.00076353487 -410.40403 0 Loop time of 0.936681 on 1 procs for 542 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.402759497 -410.404029031 -410.404029031 Force two-norm initial, final = 0.642796 1.60697e-06 Force max component initial, final = 0.448173 1.28869e-06 Final line search alpha, max atom move = 1 1.28869e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80038 | 0.80038 | 0.80038 | 0.0 | 85.45 Neigh | 0.025643 | 0.025643 | 0.025643 | 0.0 | 2.74 Comm | 0.019773 | 0.019773 | 0.019773 | 0.0 | 2.11 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.06 Other | | 0.09016 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22872 ave 22872 max 22872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22872 Ave neighs/atom = 197.172 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 : 1118513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118513 -410.3582 -410.3582 213.27255 -265.23221 359.02893 546.02094 -410.3582 0 1118600 -410.35948 -410.35948 12.332624 7.5649556 19.843183 9.5897341 -410.35948 0 1118700 -410.35948 -410.35948 -0.55095674 -2.3655063 -0.18125254 0.89388857 -410.35948 0 1118800 -410.35948 -410.35948 0.16207075 -0.39004397 0.7852961 0.090960113 -410.35948 0 1118900 -410.35948 -410.35948 0.3304866 0.32988436 0.29151144 0.37006401 -410.35948 0 1119000 -410.35948 -410.35948 0.0020622794 0.00071339491 -0.010124517 0.015597961 -410.35948 0 1119100 -410.35948 -410.35948 0.00036493352 4.1335537e-05 -0.0010204561 0.0020739211 -410.35948 0 1119200 -410.35948 -410.35948 0.00040874505 -2.7749746e-05 0.00053946861 0.0007145163 -410.35948 0 1119249 -410.35948 -410.35948 -6.0305356e-07 2.2543858e-05 -2.2965468e-05 -1.387551e-06 -410.35948 0 Loop time of 0.912798 on 1 procs for 736 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.358200443 -410.359483588 -410.359483588 Force two-norm initial, final = 0.61905 3.74852e-08 Force max component initial, final = 0.46727 1.96523e-08 Final line search alpha, max atom move = 1 1.96523e-08 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78964 | 0.78964 | 0.78964 | 0.0 | 86.51 Neigh | 0.018108 | 0.018108 | 0.018108 | 0.0 | 1.98 Comm | 0.025721 | 0.025721 | 0.025721 | 0.0 | 2.82 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.09 Other | | 0.07834 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22860 ave 22860 max 22860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22860 Ave neighs/atom = 197.069 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 : 1119249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119249 -410.31799 -410.31799 219.21095 -174.79148 315.45937 516.96494 -410.31799 0 1119300 -410.31902 -410.31902 -8.2116002 -17.546271 -0.44992505 -6.6386041 -410.31902 0 1119400 -410.31906 -410.31906 3.0861998 3.2037379 6.3142231 -0.25936174 -410.31906 0 1119500 -410.31906 -410.31906 0.57196329 0.44007975 1.6769922 -0.40118209 -410.31906 0 1119600 -410.31906 -410.31906 0.12060759 0.03829127 0.14890847 0.17462302 -410.31906 0 1119700 -410.31906 -410.31906 0.0024532214 0.010789682 -0.0079045398 0.0044745221 -410.31906 0 1119800 -410.31906 -410.31906 2.1948096e-05 5.3951375e-05 -4.0947243e-07 1.2302387e-05 -410.31906 0 1119900 -410.31906 -410.31906 2.3932959e-07 1.8853197e-07 9.6205834e-07 -4.3260155e-07 -410.31906 0 1119996 -410.31906 -410.31906 2.6307581e-08 -2.1733476e-08 -1.4111133e-08 1.1476735e-07 -410.31906 0 Loop time of 0.940554 on 1 procs for 747 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 = -410.317991758 -410.319062496 -410.319062496 Force two-norm initial, final = 0.553596 1.56968e-10 Force max component initial, final = 0.44247 9.82259e-11 Final line search alpha, max atom move = 1 9.82259e-11 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81266 | 0.81266 | 0.81266 | 0.0 | 86.40 Neigh | 0.019443 | 0.019443 | 0.019443 | 0.0 | 2.07 Comm | 0.025857 | 0.025857 | 0.025857 | 0.0 | 2.75 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.09 Other | | 0.08159 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22872 ave 22872 max 22872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22872 Ave neighs/atom = 197.172 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 : 1119996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119996 -410.2861 -410.2861 179.92272 -123.25253 222.21755 440.80313 -410.2861 0 1120000 -410.28642 -410.28642 486.67438 675.71417 222.83793 561.47106 -410.28642 0 1120100 -410.2868 -410.2868 -1.6512191 -15.585608 0.25796237 10.373989 -410.2868 0 1120200 -410.28681 -410.28681 -0.62054742 -2.721855 -1.6126703 2.4728831 -410.28681 0 1120300 -410.28681 -410.28681 -1.429877 -2.2227412 -2.1608019 0.093911996 -410.28681 0 1120400 -410.28681 -410.28681 -0.20689175 -0.032578825 -0.26349918 -0.32459723 -410.28681 0 1120498 -410.28681 -410.28681 -0.018073066 -0.029188122 -0.022598987 -0.0024320878 -410.28681 0 Loop time of 1.18041 on 1 procs for 502 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.286099081 -410.286806638 -410.286806638 Force two-norm initial, final = 0.44631 3.87843e-05 Force max component initial, final = 0.377344 2.49926e-05 Final line search alpha, max atom move = 1 2.49926e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93983 | 0.93983 | 0.93983 | 0.0 | 79.62 Neigh | 0.081972 | 0.081972 | 0.081972 | 0.0 | 6.94 Comm | 0.038838 | 0.038838 | 0.038838 | 0.0 | 3.29 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.05 Other | | 0.1191 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22864 ave 22864 max 22864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22864 Ave neighs/atom = 197.103 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 : 1120498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120498 -410.26522 -410.26522 159.64494 -36.72774 163.05385 352.6087 -410.26522 0 1120500 -410.26525 -410.26525 5.867861 10.500507 24.959819 -17.856742 -410.26525 0 1120600 -410.2656 -410.2656 -2.8842725 -8.3796633 11.792231 -12.065385 -410.2656 0 1120700 -410.26561 -410.26561 -0.61502514 -0.28373484 -1.358977 -0.20236361 -410.26561 0 1120800 -410.26561 -410.26561 -0.036631736 -0.038963142 -0.099277538 0.028345472 -410.26561 0 1120900 -410.26561 -410.26561 0.00075670111 -0.0037905177 0.00058381058 0.0054768105 -410.26561 0 1120962 -410.26561 -410.26561 -3.1632848e-05 -3.3021234e-05 -2.0336938e-05 -4.1540372e-05 -410.26561 0 Loop time of 1.04083 on 1 procs for 464 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.265217728 -410.265605469 -410.265605469 Force two-norm initial, final = 0.340841 6.82038e-08 Force max component initial, final = 0.301888 3.55647e-08 Final line search alpha, max atom move = 1 3.55647e-08 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90261 | 0.90261 | 0.90261 | 0.0 | 86.72 Neigh | 0.032531 | 0.032531 | 0.032531 | 0.0 | 3.13 Comm | 0.015959 | 0.015959 | 0.015959 | 0.0 | 1.53 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.05 Other | | 0.08912 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22852 ave 22852 max 22852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22852 Ave neighs/atom = 197 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 : 1120962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120962 -410.25587 -410.25587 127.72694 44.789252 103.39988 234.9917 -410.25587 0 1121000 -410.25599 -410.25599 -0.031431135 -1.9899851 2.3319262 -0.43623457 -410.25599 0 1121100 -410.256 -410.256 0.086607089 0.017127579 -0.23123933 0.47393302 -410.256 0 1121200 -410.256 -410.256 -0.0045763693 -0.0019752853 -0.026694373 0.01494055 -410.256 0 1121259 -410.256 -410.256 -0.001164643 -0.00088455173 0.0032464258 -0.0058558032 -410.256 0 Loop time of 0.38982 on 1 procs for 297 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.255865955 -410.256004009 -410.256004009 Force two-norm initial, final = 0.225904 6.23445e-06 Force max component initial, final = 0.201215 5.01419e-06 Final line search alpha, max atom move = 1 5.01419e-06 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32501 | 0.32501 | 0.32501 | 0.0 | 83.38 Neigh | 0.019381 | 0.019381 | 0.019381 | 0.0 | 4.97 Comm | 0.011134 | 0.011134 | 0.011134 | 0.0 | 2.86 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.02 Modify | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.09 Other | | 0.03388 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22844 ave 22844 max 22844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22844 Ave neighs/atom = 196.931 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 : 1121259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121259 -410.25781 -410.25781 74.715059 119.17099 37.146473 67.827717 -410.25781 0 1121300 -410.25784 -410.25784 -5.0890722 -10.785267 1.5755271 -6.0574766 -410.25784 0 1121400 -410.25784 -410.25784 -0.4820605 0.73289074 -2.6566198 0.47754753 -410.25784 0 1121500 -410.25784 -410.25784 -0.37395886 -0.54263619 -0.23839562 -0.34084477 -410.25784 0 1121600 -410.25784 -410.25784 0.058558148 0.064165311 0.053772873 0.057736261 -410.25784 0 1121700 -410.25784 -410.25784 1.4684789e-05 8.8218835e-05 -3.190299e-05 -1.2261479e-05 -410.25784 0 1121790 -410.25784 -410.25784 1.8289779e-06 1.8107763e-06 1.1950116e-05 -8.2739591e-06 -410.25784 0 Loop time of 0.655436 on 1 procs for 531 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.257811982 -410.257840736 -410.257840736 Force two-norm initial, final = 0.122707 1.33436e-08 Force max component initial, final = 0.102052 1.02342e-08 Final line search alpha, max atom move = 1 1.02342e-08 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57211 | 0.57211 | 0.57211 | 0.0 | 87.29 Neigh | 0.0067911 | 0.0067911 | 0.0067911 | 0.0 | 1.04 Comm | 0.018551 | 0.018551 | 0.018551 | 0.0 | 2.83 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.09 Other | | 0.0573 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22848 ave 22848 max 22848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22848 Ave neighs/atom = 196.966 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 : 1121790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121790 -410.27063 -410.27063 21.738795 185.79379 -34.752744 -85.824663 -410.27063 0 1121800 -410.27072 -410.27072 -51.489443 -38.496432 -88.307452 -27.664444 -410.27072 0 1121900 -410.27073 -410.27073 -0.19510199 -0.44670414 -0.2686469 0.13004506 -410.27073 0 1122000 -410.27073 -410.27073 0.088660111 -0.24438319 0.82826131 -0.31789778 -410.27073 0 1122100 -410.27073 -410.27073 0.016698749 0.014947804 -0.0013345737 0.036483018 -410.27073 0 1122200 -410.27073 -410.27073 -0.0021904387 -0.0073613081 0.0087426634 -0.0079526716 -410.27073 0 1122300 -410.27073 -410.27073 -0.001002465 -0.00059559751 -0.0012007167 -0.0012110809 -410.27073 0 1122400 -410.27073 -410.27073 2.2920276e-06 1.8420434e-05 1.3062395e-05 -2.4606746e-05 -410.27073 0 1122500 -410.27073 -410.27073 -6.3283554e-06 -6.1348807e-06 -5.662164e-06 -7.1880217e-06 -410.27073 0 1122600 -410.27073 -410.27073 -1.448128e-07 -1.5311994e-07 -8.2279263e-08 -1.9903919e-07 -410.27073 0 1122637 -410.27073 -410.27073 5.4494056e-09 4.9682266e-09 5.5527467e-09 5.8272437e-09 -410.27073 0 Loop time of 1.16279 on 1 procs for 847 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.27063039 -410.270728773 -410.270728773 Force two-norm initial, final = 0.182449 8.71288e-12 Force max component initial, final = 0.159113 4.99075e-12 Final line search alpha, max atom move = 1 4.99075e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0258 | 1.0258 | 1.0258 | 0.0 | 88.21 Neigh | 0.010156 | 0.010156 | 0.010156 | 0.0 | 0.87 Comm | 0.029883 | 0.029883 | 0.029883 | 0.0 | 2.57 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.00097394 | 0.00097394 | 0.00097394 | 0.0 | 0.08 Other | | 0.09582 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22864 ave 22864 max 22864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22864 Ave neighs/atom = 197.103 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 : 1122637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122637 -410.29426 -410.29426 -8.5893152 253.69039 -103.88547 -175.57286 -410.29426 0 1122700 -410.29455 -410.29455 -7.5897673 4.4695954 -15.397672 -11.841225 -410.29455 0 1122800 -410.29455 -410.29455 0.69327419 0.20380349 0.63811327 1.2379058 -410.29455 0 1122900 -410.29455 -410.29455 0.0024990379 -0.032404487 0.050275909 -0.010374309 -410.29455 0 1122918 -410.29455 -410.29455 -0.0024102054 0.0018526613 -0.0067570553 -0.0023262221 -410.29455 0 Loop time of 0.381386 on 1 procs for 281 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 = -410.294257186 -410.294554205 -410.294554205 Force two-norm initial, final = 0.287477 1.07594e-05 Force max component initial, final = 0.217261 5.78722e-06 Final line search alpha, max atom move = 1 5.78722e-06 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31333 | 0.31333 | 0.31333 | 0.0 | 82.16 Neigh | 0.023331 | 0.023331 | 0.023331 | 0.0 | 6.12 Comm | 0.011191 | 0.011191 | 0.011191 | 0.0 | 2.93 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.08 Other | | 0.03315 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22884 ave 22884 max 22884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22884 Ave neighs/atom = 197.276 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 : 1122918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122918 -410.32628 -410.32628 -77.139637 260.82513 -200.19085 -292.05319 -410.32628 0 1123000 -410.3269 -410.3269 -7.9952978 -6.3261618 2.2006093 -19.860341 -410.3269 0 1123100 -410.32691 -410.32691 -1.1035655 -0.26532088 -1.7696927 -1.275683 -410.32691 0 1123200 -410.32691 -410.32691 -0.068097609 -0.29735937 0.068295178 0.024771371 -410.32691 0 1123300 -410.32691 -410.32691 0.00010659179 -0.0095800973 0.018467263 -0.00856739 -410.32691 0 1123400 -410.32691 -410.32691 -3.9618805e-05 -0.00010965306 0.00011633782 -0.00012554118 -410.32691 0 1123500 -410.32691 -410.32691 -9.5929323e-06 -1.6105836e-05 -2.0134769e-05 7.4618081e-06 -410.32691 0 1123600 -410.32691 -410.32691 5.9556098e-08 1.2131734e-07 2.1040338e-08 3.6310611e-08 -410.32691 0 1123700 -410.32691 -410.32691 -5.4236664e-10 1.0441411e-10 1.5631793e-08 -1.7363307e-08 -410.32691 0 1123702 -410.32691 -410.32691 -1.6688837e-10 -1.2698283e-10 -7.992876e-11 -2.9375354e-10 -410.32691 0 Loop time of 1.01975 on 1 procs for 784 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.32628317 -410.326909509 -410.326909509 Force two-norm initial, final = 0.3892 2.98771e-12 Force max component initial, final = 0.250111 6.55066e-13 Final line search alpha, max atom move = 1 6.55066e-13 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8703 | 0.8703 | 0.8703 | 0.0 | 85.34 Neigh | 0.027867 | 0.027867 | 0.027867 | 0.0 | 2.73 Comm | 0.028908 | 0.028908 | 0.028908 | 0.0 | 2.83 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.09 Other | | 0.09162 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22888 ave 22888 max 22888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22888 Ave neighs/atom = 197.31 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 : 1123702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123702 -410.36271 -410.36271 -103.44343 302.17264 -251.42757 -361.07534 -410.36271 0 1123800 -410.36358 -410.36358 8.5535881 9.4391652 8.6723953 7.5492036 -410.36358 0 1123900 -410.36358 -410.36358 3.3863336 4.9211925 4.7244045 0.51340396 -410.36358 0 1124000 -410.36358 -410.36358 1.577503 2.7109474 2.7644177 -0.74285608 -410.36358 0 1124100 -410.36358 -410.36358 0.32821623 0.42173759 0.092606313 0.4703048 -410.36358 0 1124200 -410.36358 -410.36358 0.031388888 -0.034308244 0.13400727 -0.0055323618 -410.36358 0 1124300 -410.36358 -410.36358 -0.012349633 -0.0050478392 -0.021880894 -0.010120167 -410.36358 0 1124343 -410.36358 -410.36358 0.012180887 0.002231877 0.024810459 0.0095003249 -410.36358 0 Loop time of 1.21925 on 1 procs for 641 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.362711606 -410.363581765 -410.363581765 Force two-norm initial, final = 0.471082 2.62911e-05 Force max component initial, final = 0.309199 2.12479e-05 Final line search alpha, max atom move = 1 2.12479e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9871 | 0.9871 | 0.9871 | 0.0 | 80.96 Neigh | 0.055804 | 0.055804 | 0.055804 | 0.0 | 4.58 Comm | 0.036552 | 0.036552 | 0.036552 | 0.0 | 3.00 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.06 Other | | 0.139 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22892 ave 22892 max 22892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22892 Ave neighs/atom = 197.345 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 : 1124343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124343 -410.39934 -410.39934 -117.31659 317.87001 -271.35052 -398.46927 -410.39934 0 1124400 -410.4003 -410.4003 -20.760067 -5.1579012 11.67067 -68.792969 -410.4003 0 1124500 -410.40033 -410.40033 0.076581844 1.3842184 -0.033968805 -1.1205041 -410.40033 0 1124600 -410.40033 -410.40033 0.59476742 0.7290166 1.0615638 -0.0062781361 -410.40033 0 1124700 -410.40033 -410.40033 -0.039019177 0.099909062 -0.16031535 -0.056651241 -410.40033 0 1124800 -410.40033 -410.40033 0.00079065487 0.0037402252 -0.0022837757 0.00091551508 -410.40033 0 1124900 -410.40033 -410.40033 0.00044157751 0.0016602662 0.00072124504 -0.0010567787 -410.40033 0 1125000 -410.40033 -410.40033 0.00048205976 -0.0028889497 0.0041537719 0.00018135711 -410.40033 0 1125100 -410.40033 -410.40033 -2.8435926e-06 -0.00016496623 6.5425087e-05 9.1010367e-05 -410.40033 0 1125200 -410.40033 -410.40033 2.7156744e-08 6.8139223e-08 1.0425627e-07 -9.0925265e-08 -410.40033 0 1125300 -410.40033 -410.40033 -3.6397301e-08 -8.7168382e-08 2.4289086e-08 -4.6312608e-08 -410.40033 0 1125400 -410.40033 -410.40033 2.4874556e-10 4.4123931e-11 1.4199082e-11 6.8791367e-10 -410.40033 0 1125406 -410.40033 -410.40033 -1.0088335e-08 -1.4374601e-08 -1.5097579e-08 -7.9282451e-10 -410.40033 0 Loop time of 1.70919 on 1 procs for 1063 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.399341749 -410.400329305 -410.400329305 Force two-norm initial, final = 0.508495 1.79207e-11 Force max component initial, final = 0.341192 1.29287e-11 Final line search alpha, max atom move = 1 1.29287e-11 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4756 | 1.4756 | 1.4756 | 0.0 | 86.33 Neigh | 0.035269 | 0.035269 | 0.035269 | 0.0 | 2.06 Comm | 0.078101 | 0.078101 | 0.078101 | 0.0 | 4.57 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.02 Modify | 0.0012031 | 0.0012031 | 0.0012031 | 0.0 | 0.07 Other | | 0.1188 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22888 ave 22888 max 22888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22888 Ave neighs/atom = 197.31 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 : 1125406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125406 -410.43226 -410.43226 -110.34302 326.71052 -280.47836 -377.26123 -410.43226 0 1125500 -410.43312 -410.43312 10.679437 12.990504 13.239992 5.8078134 -410.43312 0 1125600 -410.43313 -410.43313 -0.20015318 -0.40508629 -1.150162 0.95478874 -410.43313 0 1125700 -410.43313 -410.43313 -0.077464492 -0.19506511 -0.036375039 -0.00095332829 -410.43313 0 1125800 -410.43313 -410.43313 0.025037049 0.022757644 -0.028044554 0.080398057 -410.43313 0 1125900 -410.43313 -410.43313 0.022837289 0.062612743 -0.048368056 0.054267178 -410.43313 0 1126000 -410.43313 -410.43313 -0.0052605699 -0.0030191431 -0.011401002 -0.0013615649 -410.43313 0 1126100 -410.43313 -410.43313 -0.00036191457 -0.00058351665 0.00010846842 -0.00061069548 -410.43313 0 1126200 -410.43313 -410.43313 -1.558232e-08 -2.7725792e-08 4.0686421e-10 -1.9428031e-08 -410.43313 0 1126289 -410.43313 -410.43313 -8.2172432e-10 -2.6300529e-08 -2.4934475e-09 2.6328804e-08 -410.43313 0 Loop time of 1.09066 on 1 procs for 883 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.432262396 -410.433126424 -410.433126424 Force two-norm initial, final = 0.501996 3.21158e-11 Force max component initial, final = 0.323003 2.25443e-11 Final line search alpha, max atom move = 1 2.25443e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95446 | 0.95446 | 0.95446 | 0.0 | 87.51 Neigh | 0.022214 | 0.022214 | 0.022214 | 0.0 | 2.04 Comm | 0.027677 | 0.027677 | 0.027677 | 0.0 | 2.54 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.08 Other | | 0.08528 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22700 ave 22700 max 22700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22700 Ave neighs/atom = 195.69 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126289 -410.45641 -410.45641 -81.697328 345.8639 -305.29892 -285.65696 -410.45641 0 1126300 -410.45685 -410.45685 160.84118 166.63262 216.27877 99.612155 -410.45685 0 1126400 -410.45694 -410.45694 -0.69562194 -7.3184815 -2.0466723 7.2782879 -410.45694 0 1126500 -410.45694 -410.45694 0.24136236 -0.069520145 0.48693007 0.30667715 -410.45694 0 1126600 -410.45694 -410.45694 -0.015812269 -0.0048666678 -0.0019363473 -0.040633793 -410.45694 0 1126700 -410.45694 -410.45694 -0.030363553 -0.045405918 -0.014772795 -0.030911947 -410.45694 0 1126800 -410.45694 -410.45694 -0.00011042696 0.00061025868 0.00014003309 -0.0010815726 -410.45694 0 1126900 -410.45694 -410.45694 -1.3709048e-05 -0.00018429357 0.00014057524 2.5911884e-06 -410.45694 0 1127000 -410.45694 -410.45694 -3.248847e-07 1.013574e-06 -1.8552925e-06 -1.3293557e-07 -410.45694 0 1127085 -410.45694 -410.45694 -6.9797012e-09 2.3680887e-09 -1.471144e-08 -8.5957525e-09 -410.45694 0 Loop time of 1.0088 on 1 procs for 796 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.456406916 -410.456939056 -410.456939056 Force two-norm initial, final = 0.471479 1.9953e-11 Force max component initial, final = 0.296096 1.25968e-11 Final line search alpha, max atom move = 1 1.25968e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86302 | 0.86302 | 0.86302 | 0.0 | 85.55 Neigh | 0.019994 | 0.019994 | 0.019994 | 0.0 | 1.98 Comm | 0.037479 | 0.037479 | 0.037479 | 0.0 | 3.72 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.08 Other | | 0.08732 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22661 ave 22661 max 22661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22661 Ave neighs/atom = 195.353 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 : 1127085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127085 -410.46633 -410.46633 -54.378075 287.50457 -325.40527 -125.23352 -410.46633 0 1127100 -410.4665 -410.4665 8.9967506 12.911761 7.7022597 6.3762314 -410.4665 0 1127200 -410.46651 -410.46651 -0.0805118 1.0706681 -2.4564661 1.1442626 -410.46651 0 1127300 -410.46651 -410.46651 -0.79894516 -1.2378496 -0.61729046 -0.54169546 -410.46651 0 1127400 -410.46651 -410.46651 0.010991997 -0.0063816277 0.062599093 -0.023241474 -410.46651 0 1127500 -410.46651 -410.46651 -0.0023920707 0.11665027 -0.035365034 -0.088461447 -410.46651 0 1127600 -410.46651 -410.46651 0.065004299 0.10116714 0.02473481 0.069110953 -410.46651 0 1127700 -410.46651 -410.46651 -0.00063541948 -0.001585178 -0.0033833488 0.0030622684 -410.46651 0 1127755 -410.46651 -410.46651 0.028118896 0.005458732 0.043514512 0.035383444 -410.46651 0 Loop time of 0.75923 on 1 procs for 670 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 = -410.466333093 -410.466508766 -410.466508766 Force two-norm initial, final = 0.388778 4.97415e-05 Force max component initial, final = 0.278563 3.72588e-05 Final line search alpha, max atom move = 1 3.72588e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66779 | 0.66779 | 0.66779 | 0.0 | 87.96 Neigh | 0.0056138 | 0.0056138 | 0.0056138 | 0.0 | 0.74 Comm | 0.020525 | 0.020525 | 0.020525 | 0.0 | 2.70 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.10 Other | | 0.06439 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22684 ave 22684 max 22684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22684 Ave neighs/atom = 195.552 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127755 -410.45728 -410.45728 35.674808 298.90543 -314.01263 122.13162 -410.45728 0 1127800 -410.45744 -410.45744 0.53637846 0.59712469 2.5993734 -1.5873627 -410.45744 0 1127900 -410.45744 -410.45744 3.9671554 2.1591036 1.633842 8.1085205 -410.45744 0 1128000 -410.45744 -410.45744 1.2553818 0.4267378 0.11161842 3.2277891 -410.45744 0 1128100 -410.45744 -410.45744 0.83237489 0.2710563 0.020944366 2.205124 -410.45744 0 1128200 -410.45744 -410.45744 0.5380307 0.34756048 0.63129954 0.63523209 -410.45744 0 1128300 -410.45744 -410.45744 -0.25238053 -0.13681606 -0.38328099 -0.23704453 -410.45744 0 1128400 -410.45744 -410.45744 0.035708082 0.0092887514 0.044949182 0.052886311 -410.45744 0 1128500 -410.45744 -410.45744 0.01053414 0.014517304 0.015938165 0.0011469489 -410.45744 0 1128592 -410.45744 -410.45744 0.00088985052 -0.00021964919 -0.0028241871 0.0057133878 -410.45744 0 Loop time of 1.34331 on 1 procs for 837 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.457278569 -410.457440661 -410.457440661 Force two-norm initial, final = 0.387422 5.51482e-06 Force max component initial, final = 0.268799 4.89053e-06 Final line search alpha, max atom move = 1 4.89053e-06 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1358 | 1.1358 | 1.1358 | 0.0 | 84.55 Neigh | 0.049271 | 0.049271 | 0.049271 | 0.0 | 3.67 Comm | 0.041742 | 0.041742 | 0.041742 | 0.0 | 3.11 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.06 Other | | 0.1155 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22676 ave 22676 max 22676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22676 Ave neighs/atom = 195.483 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 : 1128592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128592 -410.42574 -410.42574 114.73087 261.11346 -285.43461 368.51375 -410.42574 0 1128600 -410.42629 -410.42629 -47.367978 -74.264833 -22.942707 -44.896393 -410.42629 0 1128700 -410.42652 -410.42652 -7.4163639 -4.453213 -1.2624669 -16.533412 -410.42652 0 1128800 -410.42653 -410.42653 -6.7204864 -4.6209435 -3.4109267 -12.129589 -410.42653 0 1128900 -410.42653 -410.42653 -2.6178349 -1.682026 -1.0598102 -5.1116686 -410.42653 0 1129000 -410.42653 -410.42653 -1.0313218 -1.8895098 -1.6581867 0.45373114 -410.42653 0 1129100 -410.42653 -410.42653 2.1209797 1.6552216 1.4753144 3.2324031 -410.42653 0 1129200 -410.42653 -410.42653 -0.022543222 -0.039983301 -0.052282742 0.024636379 -410.42653 0 1129300 -410.42653 -410.42653 -0.0019071273 -0.043146241 -0.0062474121 0.043672272 -410.42653 0 1129400 -410.42653 -410.42653 -0.00030120513 -0.0016672043 0.0012086453 -0.00044505639 -410.42653 0 1129500 -410.42653 -410.42653 -0.00085936519 -0.00056710972 0.00082321629 -0.0028342022 -410.42653 0 1129559 -410.42653 -410.42653 4.7536133e-05 5.042926e-05 0.00098493772 -0.00089275858 -410.42653 0 Loop time of 1.67299 on 1 procs for 967 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.425741871 -410.426532976 -410.426532976 Force two-norm initial, final = 0.470213 1.18791e-06 Force max component initial, final = 0.315458 8.43392e-07 Final line search alpha, max atom move = 1 8.43392e-07 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2576 | 1.2576 | 1.2576 | 0.0 | 75.17 Neigh | 0.20633 | 0.20633 | 0.20633 | 0.0 | 12.33 Comm | 0.072312 | 0.072312 | 0.072312 | 0.0 | 4.32 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.0010624 | 0.0010624 | 0.0010624 | 0.0 | 0.06 Other | | 0.1355 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22752 ave 22752 max 22752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22752 Ave neighs/atom = 196.138 Neighbor list builds = 216 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129559 -410.37129 -410.37129 191.40892 182.12022 -226.07434 618.18088 -410.37129 0 1129600 -410.3733 -410.3733 -9.524713 -3.3793663 -7.0676473 -18.127125 -410.3733 0 1129700 -410.37339 -410.37339 0.68371895 0.23135083 0.82116949 0.99863654 -410.37339 0 1129800 -410.37339 -410.37339 -0.3265664 -0.83538813 0.1695305 -0.31384157 -410.37339 0 1129900 -410.37339 -410.37339 0.040582841 0.065489455 0.06142578 -0.0051667128 -410.37339 0 1130000 -410.37339 -410.37339 0.053202217 0.0029811992 0.025645732 0.13097972 -410.37339 0 1130100 -410.37339 -410.37339 0.056726649 0.05590388 0.052266563 0.062009502 -410.37339 0 1130200 -410.37339 -410.37339 0.023492869 0.024907199 0.019803921 0.025767489 -410.37339 0 1130283 -410.37339 -410.37339 -0.019870209 -0.01835728 -0.029352751 -0.011900596 -410.37339 0 Loop time of 0.988745 on 1 procs for 724 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.371293391 -410.373385952 -410.373385952 Force two-norm initial, final = 0.613058 4.53654e-05 Force max component initial, final = 0.529238 2.51374e-05 Final line search alpha, max atom move = 1 2.51374e-05 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84179 | 0.84179 | 0.84179 | 0.0 | 85.14 Neigh | 0.03576 | 0.03576 | 0.03576 | 0.0 | 3.62 Comm | 0.035314 | 0.035314 | 0.035314 | 0.0 | 3.57 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.08 Other | | 0.07499 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 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 : 1130283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130283 -410.29767 -410.29767 242.80013 93.270847 -191.096 826.22553 -410.29767 0 1130300 -410.30098 -410.30098 34.877066 57.230942 -12.211666 59.611923 -410.30098 0 1130400 -410.30136 -410.30136 -14.229281 -9.7948508 -26.486386 -6.4066073 -410.30136 0 1130500 -410.30136 -410.30136 -1.3672483 -3.1346028 -0.69311201 -0.27403009 -410.30136 0 1130600 -410.30136 -410.30136 -2.659886 -1.86766 -4.4062715 -1.7057267 -410.30136 0 1130700 -410.30136 -410.30136 -0.014223818 -0.022898906 -0.016563909 -0.0032086404 -410.30136 0 1130800 -410.30136 -410.30136 0.0021750721 0.00050876577 0.00037788024 0.0056385704 -410.30136 0 1130900 -410.30136 -410.30136 0.0059477929 0.0073888638 0.00924605 0.0012084649 -410.30136 0 1131000 -410.30136 -410.30136 3.4666667e-06 5.5233008e-06 5.1325694e-06 -2.5587009e-07 -410.30136 0 1131100 -410.30136 -410.30136 1.4677656e-08 -3.1924696e-09 1.6409484e-08 3.0815953e-08 -410.30136 0 1131200 -410.30136 -410.30136 -1.1744118e-08 -1.0566902e-08 -1.7528902e-08 -7.1365497e-09 -410.30136 0 1131260 -410.30136 -410.30136 1.2334797e-09 1.6580228e-09 4.2976371e-10 1.6126525e-09 -410.30136 0 Loop time of 1.53259 on 1 procs for 977 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.297669876 -410.301362014 -410.301362014 Force two-norm initial, final = 0.771492 2.81787e-12 Force max component initial, final = 0.707448 1.41999e-12 Final line search alpha, max atom move = 1 1.41999e-12 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3216 | 1.3216 | 1.3216 | 0.0 | 86.23 Neigh | 0.039112 | 0.039112 | 0.039112 | 0.0 | 2.55 Comm | 0.042019 | 0.042019 | 0.042019 | 0.0 | 2.74 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 0.07 Other | | 0.1286 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22820 ave 22820 max 22820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22820 Ave neighs/atom = 196.724 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131260 -410.21196 -410.21196 254.63716 -26.622494 -192.53414 983.06811 -410.21196 0 1131300 -410.2168 -410.2168 43.261012 62.836665 -4.6838841 71.630255 -410.2168 0 1131400 -410.21706 -410.21706 3.8711301 2.056834 2.2502135 7.306343 -410.21706 0 1131500 -410.21707 -410.21707 -0.44028339 -0.92841041 -0.51597582 0.12353607 -410.21707 0 1131600 -410.21707 -410.21707 -0.37225327 -0.43927096 -0.02988185 -0.64760699 -410.21707 0 1131700 -410.21707 -410.21707 -0.068559404 0.0061161544 -0.080798529 -0.13099584 -410.21707 0 1131800 -410.21707 -410.21707 0.0035895066 0.0045878268 0.0059468607 0.00023383229 -410.21707 0 1131900 -410.21707 -410.21707 0.0052176058 0.0045117882 0.0020901041 0.0090509252 -410.21707 0 1132000 -410.21707 -410.21707 -1.1173044e-05 -0.00023143971 0.00014207541 5.5845169e-05 -410.21707 0 1132100 -410.21707 -410.21707 -2.3130974e-08 -1.9179021e-08 1.0431963e-07 -1.5453353e-07 -410.21707 0 1132198 -410.21707 -410.21707 -3.7043729e-08 -2.1379611e-08 -4.3355037e-08 -4.6396538e-08 -410.21707 0 Loop time of 1.22861 on 1 procs for 938 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.211956668 -410.217065527 -410.217065527 Force two-norm initial, final = 0.906553 5.78371e-11 Force max component initial, final = 0.841907 3.97269e-11 Final line search alpha, max atom move = 1 3.97269e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0471 | 1.0471 | 1.0471 | 0.0 | 85.23 Neigh | 0.065555 | 0.065555 | 0.065555 | 0.0 | 5.34 Comm | 0.029984 | 0.029984 | 0.029984 | 0.0 | 2.44 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00095463 | 0.00095463 | 0.00095463 | 0.0 | 0.08 Other | | 0.08483 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22784 ave 22784 max 22784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22784 Ave neighs/atom = 196.414 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 : 1132198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132198 -410.12203 -410.12203 243.97516 -186.65249 -161.28429 1079.8623 -410.12203 0 1132200 -410.12245 -410.12245 122.92636 184.71751 174.65452 9.4070533 -410.12245 0 1132300 -410.12788 -410.12788 13.721378 40.996912 2.3451576 -2.1779346 -410.12788 0 1132400 -410.12788 -410.12788 -3.2912762 -3.4930321 -2.6352334 -3.745563 -410.12788 0 1132500 -410.12788 -410.12788 0.29360603 0.30219069 0.22482834 0.35379906 -410.12788 0 1132600 -410.12788 -410.12788 0.040131994 0.045780245 0.041079218 0.033536519 -410.12788 0 1132700 -410.12788 -410.12788 -0.01061393 -0.015477036 -0.015755108 -0.0006096454 -410.12788 0 1132800 -410.12788 -410.12788 -0.0073821373 -0.0030189681 -0.019164241 3.6797588e-05 -410.12788 0 1132900 -410.12788 -410.12788 -0.014031168 -0.010940023 -0.015642498 -0.015510982 -410.12788 0 1133000 -410.12788 -410.12788 0.0047018162 0.0093821673 0.0018023201 0.0029209613 -410.12788 0 1133100 -410.12788 -410.12788 -3.1234332e-05 -3.1844156e-05 -3.4284759e-05 -2.7574081e-05 -410.12788 0 1133196 -410.12788 -410.12788 -4.5109453e-07 -7.9777335e-07 -3.5705422e-07 -1.9845602e-07 -410.12788 0 Loop time of 1.29463 on 1 procs for 998 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.122033252 -410.127883938 -410.127883938 Force two-norm initial, final = 0.999522 1.25904e-09 Force max component initial, final = 0.925027 6.83683e-10 Final line search alpha, max atom move = 1 6.83683e-10 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1149 | 1.1149 | 1.1149 | 0.0 | 86.11 Neigh | 0.02437 | 0.02437 | 0.02437 | 0.0 | 1.88 Comm | 0.048254 | 0.048254 | 0.048254 | 0.0 | 3.73 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.02 Modify | 0.0010126 | 0.0010126 | 0.0010126 | 0.0 | 0.08 Other | | 0.1059 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22764 ave 22764 max 22764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22764 Ave neighs/atom = 196.241 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 : 1133196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133196 -410.03188 -410.03188 207.62454 -318.77826 -146.99433 1088.6462 -410.03188 0 1133200 -410.03518 -410.03518 663.08531 1915.5445 462.02487 -388.31346 -410.03518 0 1133300 -410.03762 -410.03762 -34.390733 -64.576906 -43.150703 4.5554095 -410.03762 0 1133400 -410.03765 -410.03765 4.0706305 4.9955355 11.114567 -3.898211 -410.03765 0 1133500 -410.03766 -410.03766 -2.2128611 -4.0453334 -3.1940891 0.60083922 -410.03766 0 1133600 -410.03766 -410.03766 -0.80073753 0.088067697 -1.0686027 -1.4216776 -410.03766 0 1133700 -410.03766 -410.03766 0.0015436543 0.0078446333 -0.0034504557 0.00023678539 -410.03766 0 1133800 -410.03766 -410.03766 3.590114e-05 -5.7963614e-06 9.0023059e-05 2.3476722e-05 -410.03766 0 1133900 -410.03766 -410.03766 1.2758211e-07 -5.8777842e-07 -3.3984695e-06 4.3689943e-06 -410.03766 0 1133990 -410.03766 -410.03766 1.1497364e-07 1.0148615e-07 5.6473e-08 1.8696177e-07 -410.03766 0 Loop time of 1.23116 on 1 procs for 794 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.031880165 -410.037655922 -410.037655922 Force two-norm initial, final = 1.02974 1.89845e-10 Force max component initial, final = 0.932779 1.60151e-10 Final line search alpha, max atom move = 1 1.60151e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96641 | 0.96641 | 0.96641 | 0.0 | 78.50 Neigh | 0.13153 | 0.13153 | 0.13153 | 0.0 | 10.68 Comm | 0.031815 | 0.031815 | 0.031815 | 0.0 | 2.58 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.07 Other | | 0.1004 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22772 ave 22772 max 22772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22772 Ave neighs/atom = 196.31 Neighbor list builds = 200 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 : 1133990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133990 -409.94393 -409.94393 157.12044 -415.77917 -152.92586 1040.0664 -409.94393 0 1134000 -409.94819 -409.94819 326.46387 0.9931946 646.33898 332.05945 -409.94819 0 1134100 -409.94915 -409.94915 -3.5247912 -6.7562342 -1.6649104 -2.1532291 -409.94915 0 1134200 -409.94916 -409.94916 -0.42399025 0.99000734 -1.3076974 -0.95428071 -409.94916 0 1134300 -409.94916 -409.94916 -0.079783098 -0.11846322 -0.12745285 0.0065667795 -409.94916 0 1134400 -409.94916 -409.94916 -3.8476373e-05 -0.00021207074 0.00034199757 -0.00024535596 -409.94916 0 1134480 -409.94916 -409.94916 -6.0338473e-05 -0.00034295363 6.9296791e-05 9.2641424e-05 -409.94916 0 Loop time of 0.591749 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 = -409.943929441 -409.949155493 -409.949155493 Force two-norm initial, final = 1.01485 3.11602e-07 Force max component initial, final = 0.891337 2.94051e-07 Final line search alpha, max atom move = 1 2.94051e-07 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49433 | 0.49433 | 0.49433 | 0.0 | 83.54 Neigh | 0.030361 | 0.030361 | 0.030361 | 0.0 | 5.13 Comm | 0.017387 | 0.017387 | 0.017387 | 0.0 | 2.94 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.09 Other | | 0.04903 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22768 ave 22768 max 22768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22768 Ave neighs/atom = 196.276 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 : 1134480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134480 -409.96741 -409.96741 -36.237239 -4.3133333 111.22086 -215.61924 -409.96741 0 1134500 -409.96761 -409.96761 1.1492255 -15.92518 3.0491154 16.323741 -409.96761 0 1134600 -409.96763 -409.96763 0.48973297 0.85471482 0.69737444 -0.082890352 -409.96763 0 1134700 -409.96763 -409.96763 0.56352533 0.84774669 1.1708931 -0.3280638 -409.96763 0 1134800 -409.96763 -409.96763 0.49200703 0.027624919 0.42895627 1.0194399 -409.96763 0 1134885 -409.96763 -409.96763 0.04170604 0.055645175 0.010361063 0.059111881 -409.96763 0 Loop time of 0.557371 on 1 procs for 405 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.96740989 -409.967633224 -409.967633224 Force two-norm initial, final = 0.216154 7.53153e-05 Force max component initial, final = 0.184817 5.06702e-05 Final line search alpha, max atom move = 1 5.06702e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46805 | 0.46805 | 0.46805 | 0.0 | 83.97 Neigh | 0.027596 | 0.027596 | 0.027596 | 0.0 | 4.95 Comm | 0.013823 | 0.013823 | 0.013823 | 0.0 | 2.48 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.07 Other | | 0.04743 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22768 ave 22768 max 22768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22768 Ave neighs/atom = 196.276 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 : 1134885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134885 -409.8821 -409.8821 130.10573 -429.07478 -131.14651 950.53847 -409.8821 0 1134900 -409.88597 -409.88597 -192.19042 -220.74687 -66.285135 -289.53926 -409.88597 0 1135000 -409.88642 -409.88642 1.8624265 3.7558463 -1.2877042 3.1191375 -409.88642 0 1135100 -409.88642 -409.88642 0.12329095 1.0519475 1.34214 -2.0242147 -409.88642 0 1135200 -409.88642 -409.88642 0.19553327 -0.13417894 -0.78754384 1.5083226 -409.88642 0 1135300 -409.88642 -409.88642 0.0092279525 0.0096460631 0.01086082 0.0071769743 -409.88642 0 1135400 -409.88642 -409.88642 0.0002573319 0.00076430496 0.00066092185 -0.0006532311 -409.88642 0 1135500 -409.88642 -409.88642 8.9291032e-06 6.4597619e-05 5.2426961e-05 -9.0237271e-05 -409.88642 0 1135600 -409.88642 -409.88642 2.6955284e-07 2.9954014e-07 1.6772886e-07 3.4138953e-07 -409.88642 0 1135700 -409.88642 -409.88642 -5.4648742e-09 1.1272819e-09 -1.7724744e-08 2.0283968e-10 -409.88642 0 1135713 -409.88642 -409.88642 -1.4837357e-08 -2.3494104e-08 -2.2128656e-08 1.1106882e-09 -409.88642 0 Loop time of 1.07334 on 1 procs for 828 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.882095169 -409.886420196 -409.886420196 Force two-norm initial, final = 0.941961 2.88086e-11 Force max component initial, final = 0.814714 2.01459e-11 Final line search alpha, max atom move = 1 2.01459e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92264 | 0.92264 | 0.92264 | 0.0 | 85.96 Neigh | 0.039343 | 0.039343 | 0.039343 | 0.0 | 3.67 Comm | 0.028374 | 0.028374 | 0.028374 | 0.0 | 2.64 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.08 Other | | 0.08191 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22996 ave 22996 max 22996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22996 Ave neighs/atom = 198.241 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 : 1135713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135713 -409.80977 -409.80977 105.67316 -400.49333 -121.12874 838.64157 -409.80977 0 1135800 -409.81318 -409.81318 4.858275 5.6138869 2.7871666 6.1737714 -409.81318 0 1135900 -409.81319 -409.81319 1.059242 1.9826871 -0.1879211 1.38296 -409.81319 0 1136000 -409.81319 -409.81319 -0.11701935 -0.50114143 -0.17630436 0.32638774 -409.81319 0 1136100 -409.81319 -409.81319 0.0015579777 -0.033197317 0.016810803 0.021060447 -409.81319 0 1136200 -409.81319 -409.81319 0.0003493159 0.00030982415 0.00038463199 0.00035349157 -409.81319 0 1136300 -409.81319 -409.81319 4.4433363e-07 -5.3339534e-07 9.9269698e-08 1.7671265e-06 -409.81319 0 1136387 -409.81319 -409.81319 5.9911146e-09 7.142815e-09 2.8215967e-09 8.0089323e-09 -409.81319 0 Loop time of 1.43163 on 1 procs for 674 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.80976659 -409.813189201 -409.813189201 Force two-norm initial, final = 0.840233 1.0333e-11 Force max component initial, final = 0.718918 6.86407e-12 Final line search alpha, max atom move = 1 6.86407e-12 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1902 | 1.1902 | 1.1902 | 0.0 | 83.13 Neigh | 0.031219 | 0.031219 | 0.031219 | 0.0 | 2.18 Comm | 0.055811 | 0.055811 | 0.055811 | 0.0 | 3.90 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.06 Other | | 0.1535 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22976 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 198.069 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 : 1136387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136387 -409.74748 -409.74748 77.066906 -358.07953 -113.40732 702.68757 -409.74748 0 1136400 -409.74962 -409.74962 0.65411798 11.469166 13.451377 -22.958189 -409.74962 0 1136500 -409.74993 -409.74993 -5.315955 -4.1662424 -5.7434433 -6.0381793 -409.74993 0 1136600 -409.74993 -409.74993 -1.1589917 -0.71063062 -0.68128794 -2.0850566 -409.74993 0 1136700 -409.74993 -409.74993 -0.031094823 -0.31751402 -0.32825888 0.55248843 -409.74993 0 1136800 -409.74993 -409.74993 -0.061711372 0.00094307325 -0.11013518 -0.07594201 -409.74993 0 1136900 -409.74993 -409.74993 -1.8919216e-05 -0.0003230583 0.00026860912 -2.3084658e-06 -409.74993 0 1137000 -409.74993 -409.74993 -2.0021088e-06 -5.63133e-07 -2.6515354e-06 -2.7916579e-06 -409.74993 0 1137100 -409.74993 -409.74993 -2.7112188e-07 -2.4817038e-07 -2.4433671e-07 -3.2085855e-07 -409.74993 0 1137200 -409.74993 -409.74993 6.1904233e-09 -3.6964094e-08 4.9380444e-08 6.15492e-09 -409.74993 0 1137297 -409.74993 -409.74993 -9.9012082e-10 -2.5251318e-09 7.4497501e-09 -7.8949807e-09 -409.74993 0 Loop time of 1.34015 on 1 procs for 910 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.747476122 -409.749931284 -409.749931284 Force two-norm initial, final = 0.714761 1.0351e-11 Force max component initial, final = 0.602455 6.76757e-12 Final line search alpha, max atom move = 1 6.76757e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1329 | 1.1329 | 1.1329 | 0.0 | 84.53 Neigh | 0.04278 | 0.04278 | 0.04278 | 0.0 | 3.19 Comm | 0.035506 | 0.035506 | 0.035506 | 0.0 | 2.65 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.02 Modify | 0.001128 | 0.001128 | 0.001128 | 0.0 | 0.08 Other | | 0.1276 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22988 ave 22988 max 22988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22988 Ave neighs/atom = 198.172 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 : 1137297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137297 -409.69639 -409.69639 64.636447 -288.78726 -95.890809 578.58741 -409.69639 0 1137300 -409.69683 -409.69683 -227.63793 457.7689 -483.02528 -657.6574 -409.69683 0 1137400 -409.69803 -409.69803 -1.386739 1.1833595 -0.85097447 -4.4926019 -409.69803 0 1137500 -409.69804 -409.69804 -1.5616579 -1.4680969 -2.3582817 -0.85859497 -409.69804 0 1137600 -409.69804 -409.69804 1.7359998 1.1012748 1.7516884 2.3550362 -409.69804 0 1137700 -409.69804 -409.69804 0.11892306 0.0070436813 0.22795449 0.121771 -409.69804 0 1137756 -409.69804 -409.69804 -0.0010868843 -0.028790503 0.01000169 0.01552816 -409.69804 0 Loop time of 0.955573 on 1 procs for 459 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.696389976 -409.698037126 -409.698037126 Force two-norm initial, final = 0.586477 2.97158e-05 Force max component initial, final = 0.496112 2.46928e-05 Final line search alpha, max atom move = 1 2.46928e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7999 | 0.7999 | 0.7999 | 0.0 | 83.71 Neigh | 0.053511 | 0.053511 | 0.053511 | 0.0 | 5.60 Comm | 0.040936 | 0.040936 | 0.040936 | 0.0 | 4.28 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.06 Other | | 0.06057 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22992 ave 22992 max 22992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22992 Ave neighs/atom = 198.207 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 : 1137756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137756 -409.65727 -409.65727 51.153709 -212.80438 -79.074933 445.34044 -409.65727 0 1137800 -409.65822 -409.65822 1.4508598 2.1015578 -2.2774536 4.5284753 -409.65822 0 1137900 -409.65824 -409.65824 1.9016304 2.5448981 -0.51806634 3.6780595 -409.65824 0 1138000 -409.65824 -409.65824 -0.61345907 -0.032209011 -0.80832834 -0.99983985 -409.65824 0 1138100 -409.65824 -409.65824 0.1247629 0.075394964 0.37664627 -0.07775253 -409.65824 0 1138200 -409.65824 -409.65824 0.012940296 0.071119373 -0.0027799333 -0.029518551 -409.65824 0 1138300 -409.65824 -409.65824 0.0023656549 0.004623847 0.00011992673 0.0023531908 -409.65824 0 1138400 -409.65824 -409.65824 4.3263855e-05 0.00011954897 9.5982039e-06 6.4438642e-07 -409.65824 0 1138500 -409.65824 -409.65824 7.0670886e-08 8.0515896e-08 -9.7850434e-09 1.4128181e-07 -409.65824 0 1138600 -409.65824 -409.65824 6.5014972e-09 4.9541113e-09 9.4708183e-09 5.0795622e-09 -409.65824 0 1138700 -409.65824 -409.65824 -2.8264655e-10 -1.9516144e-09 2.3934382e-09 -1.2897635e-09 -409.65824 0 1138713 -409.65824 -409.65824 8.7684135e-10 -6.2586822e-10 1.1757632e-09 2.080629e-09 -409.65824 0 Loop time of 1.41537 on 1 procs for 957 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.657274468 -409.658242532 -409.658242532 Force two-norm initial, final = 0.448551 2.4928e-12 Force max component initial, final = 0.381895 1.78402e-12 Final line search alpha, max atom move = 1 1.78402e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2323 | 1.2323 | 1.2323 | 0.0 | 87.06 Neigh | 0.019916 | 0.019916 | 0.019916 | 0.0 | 1.41 Comm | 0.04153 | 0.04153 | 0.04153 | 0.0 | 2.93 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.02 Modify | 0.0011103 | 0.0011103 | 0.0011103 | 0.0 | 0.08 Other | | 0.1203 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 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 : 1138713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138713 -409.63055 -409.63055 34.930584 -134.38664 -64.271857 303.45025 -409.63055 0 1138800 -409.631 -409.631 5.6755968 6.0575362 6.0930366 4.8762176 -409.631 0 1138900 -409.63101 -409.63101 1.9119956 1.914354 1.9181353 1.9034975 -409.63101 0 1139000 -409.63101 -409.63101 0.0044730874 -0.20940755 -0.22365151 0.44647832 -409.63101 0 1139100 -409.63101 -409.63101 0.015334163 0.015478676 0.00021168443 0.030312128 -409.63101 0 1139200 -409.63101 -409.63101 0.0095355019 0.0095340666 -0.010695353 0.029767792 -409.63101 0 1139300 -409.63101 -409.63101 0.0001017922 0.00012439243 -0.00010264328 0.00028362746 -409.63101 0 1139400 -409.63101 -409.63101 1.444436e-06 1.8200655e-06 2.3923789e-07 2.2740046e-06 -409.63101 0 1139500 -409.63101 -409.63101 -2.8692363e-09 9.2786772e-09 -1.9191151e-08 1.3047646e-09 -409.63101 0 1139600 -409.63101 -409.63101 -3.1864305e-09 1.5587813e-09 -1.0151873e-08 -9.6619966e-10 -409.63101 0 1139700 -409.63101 -409.63101 -3.2295139e-10 4.7119796e-10 -1.6241198e-10 -1.2776401e-09 -409.63101 0 1139736 -409.63101 -409.63101 1.7080934e-09 6.3514846e-09 3.5786622e-10 -1.5850707e-09 -409.63101 0 Loop time of 1.6208 on 1 procs for 1023 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.630554666 -409.631006982 -409.631006982 Force two-norm initial, final = 0.303618 5.76815e-12 Force max component initial, final = 0.260238 5.44766e-12 Final line search alpha, max atom move = 1 5.44766e-12 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3977 | 1.3977 | 1.3977 | 0.0 | 86.24 Neigh | 0.02069 | 0.02069 | 0.02069 | 0.0 | 1.28 Comm | 0.065984 | 0.065984 | 0.065984 | 0.0 | 4.07 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.0101 | 0.0101 | 0.0101 | 0.0 | 0.62 Other | | 0.1261 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23020 ave 23020 max 23020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23020 Ave neighs/atom = 198.448 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 : 1139736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139736 -409.61648 -409.61648 17.441655 -54.514425 -50.73867 157.57806 -409.61648 0 1139800 -409.6166 -409.6166 -0.38772102 -1.6616953 1.4133046 -0.91477229 -409.6166 0 1139900 -409.61661 -409.61661 0.063373351 0.04061592 0.037997457 0.11150668 -409.61661 0 1140000 -409.61661 -409.61661 -0.088039174 -0.093882935 -0.17786734 0.0076327518 -409.61661 0 1140100 -409.61661 -409.61661 -0.00035010859 -0.0017891655 0.00088244628 -0.00014360653 -409.61661 0 1140200 -409.61661 -409.61661 7.396536e-08 -3.2154322e-06 -1.1985717e-06 4.6359e-06 -409.61661 0 1140300 -409.61661 -409.61661 -2.5704545e-09 -4.3012368e-09 -6.1893374e-09 2.7792105e-09 -409.61661 0 1140369 -409.61661 -409.61661 2.2091261e-09 5.7149095e-10 2.4456288e-09 3.6102587e-09 -409.61661 0 Loop time of 0.956807 on 1 procs for 633 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.616476979 -409.616605148 -409.616605148 Force two-norm initial, final = 0.157018 4.30945e-12 Force max component initial, final = 0.135146 3.09619e-12 Final line search alpha, max atom move = 1 3.09619e-12 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83342 | 0.83342 | 0.83342 | 0.0 | 87.10 Neigh | 0.0088434 | 0.0088434 | 0.0088434 | 0.0 | 0.92 Comm | 0.024023 | 0.024023 | 0.024023 | 0.0 | 2.51 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.08 Other | | 0.08965 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23008 ave 23008 max 23008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23008 Ave neighs/atom = 198.345 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140369 -409.61518 -409.61518 -0.097441268 26.139206 -37.886804 11.455275 -409.61518 0 1140400 -409.61518 -409.61518 0.53890346 0.86901212 1.3475805 -0.59988226 -409.61518 0 1140500 -409.61518 -409.61518 -0.11138819 -0.18757361 -0.10543956 -0.041151393 -409.61518 0 1140577 -409.61518 -409.61518 0.023928897 0.02445851 0.020145903 0.027182278 -409.61518 0 Loop time of 0.265807 on 1 procs for 208 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 = -409.615175009 -409.615183176 -409.615183176 Force two-norm initial, final = 0.0424141 3.62942e-05 Force max component initial, final = 0.0324942 2.33132e-05 Final line search alpha, max atom move = 1 2.33132e-05 Iterations, force evaluations = 208 416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23174 | 0.23174 | 0.23174 | 0.0 | 87.18 Neigh | 0.0031171 | 0.0031171 | 0.0031171 | 0.0 | 1.17 Comm | 0.007309 | 0.007309 | 0.007309 | 0.0 | 2.75 Output | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.02 Modify | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.10 Other | | 0.02333 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23000 ave 23000 max 23000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23000 Ave neighs/atom = 198.276 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140577 -409.62669 -409.62669 -16.578616 107.05366 -25.153783 -131.63573 -409.62669 0 1140600 -409.62678 -409.62678 -1.5361434 0.048705492 -3.0473621 -1.6097737 -409.62678 0 1140700 -409.62679 -409.62679 1.4199171 1.3939672 2.9507112 -0.084927071 -409.62679 0 1140800 -409.62679 -409.62679 -0.36815538 -0.16817807 -0.23685693 -0.69943116 -409.62679 0 1140900 -409.62679 -409.62679 0.24069447 0.19385647 0.28264641 0.24558053 -409.62679 0 1141000 -409.62679 -409.62679 0.0239089 0.066337257 -0.016141095 0.021530537 -409.62679 0 1141100 -409.62679 -409.62679 0.0021224398 0.0049493133 -0.0022797077 0.0036977137 -409.62679 0 1141200 -409.62679 -409.62679 0.0023625177 -0.00048323966 0.0021471559 0.0054236369 -409.62679 0 1141300 -409.62679 -409.62679 4.8683254e-05 9.9766929e-06 8.7274134e-05 4.8798936e-05 -409.62679 0 1141354 -409.62679 -409.62679 -4.0804338e-08 3.3231633e-07 -4.4070946e-07 -1.4019891e-08 -409.62679 0 Loop time of 0.944568 on 1 procs for 777 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.626693384 -409.626786718 -409.626786718 Force two-norm initial, final = 0.152351 1.03002e-09 Force max component initial, final = 0.1129 3.77988e-10 Final line search alpha, max atom move = 0.5 1.88994e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83103 | 0.83103 | 0.83103 | 0.0 | 87.98 Neigh | 0.0044034 | 0.0044034 | 0.0044034 | 0.0 | 0.47 Comm | 0.025197 | 0.025197 | 0.025197 | 0.0 | 2.67 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.09 Other | | 0.08292 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22976 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 198.069 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 : 1141354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141354 -409.65099 -409.65099 -31.017166 187.71541 -12.073343 -268.69357 -409.65099 0 1141400 -409.65136 -409.65136 5.6071649 5.4945384 6.0472114 5.2797448 -409.65136 0 1141500 -409.65136 -409.65136 -0.66614903 0.7291833 -0.72514728 -2.0024831 -409.65136 0 1141600 -409.65136 -409.65136 -0.085298798 -0.01231656 -0.063126717 -0.18045312 -409.65136 0 1141700 -409.65136 -409.65136 -0.00049537849 -0.00061358776 0.00051054495 -0.0013830926 -409.65136 0 1141800 -409.65136 -409.65136 -3.2423051e-08 1.7969527e-06 -1.7447627e-06 -1.4945919e-07 -409.65136 0 1141900 -409.65136 -409.65136 4.1431709e-08 4.3925125e-08 4.5669321e-08 3.4700682e-08 -409.65136 0 1141957 -409.65136 -409.65136 4.33641e-10 -6.3738124e-10 1.6241409e-09 3.1416332e-10 -409.65136 0 Loop time of 0.751027 on 1 procs for 603 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 = -409.6509888 -409.651363765 -409.651363765 Force two-norm initial, final = 0.292316 2.00459e-12 Force max component initial, final = 0.230444 1.39295e-12 Final line search alpha, max atom move = 1 1.39295e-12 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65435 | 0.65435 | 0.65435 | 0.0 | 87.13 Neigh | 0.010109 | 0.010109 | 0.010109 | 0.0 | 1.35 Comm | 0.02086 | 0.02086 | 0.02086 | 0.0 | 2.78 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.09 Other | | 0.06494 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22976 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 198.069 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 : 1141957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141957 -409.68791 -409.68791 -42.214262 267.81715 1.967547 -396.42749 -409.68791 0 1142000 -409.6887 -409.6887 -21.456947 -16.182158 -4.1310041 -44.05768 -409.6887 0 1142100 -409.68874 -409.68874 -4.670577 1.4754845 -2.0582032 -13.429012 -409.68874 0 1142200 -409.68874 -409.68874 -3.6371556 -3.4190109 -3.8420882 -3.6503677 -409.68874 0 1142300 -409.68874 -409.68874 0.44543174 0.68503453 0.74051921 -0.089258514 -409.68874 0 1142400 -409.68874 -409.68874 -0.073925766 -0.054729235 -0.033294741 -0.13375332 -409.68874 0 1142500 -409.68874 -409.68874 -0.00029906943 0.0036378898 -9.7448267e-05 -0.0044376498 -409.68874 0 1142600 -409.68874 -409.68874 -0.00010980518 3.5120589e-05 -0.0002465536 -0.00011798252 -409.68874 0 1142681 -409.68874 -409.68874 -9.0518219e-07 -9.0577135e-07 -1.0462016e-06 -7.6357365e-07 -409.68874 0 Loop time of 1.11305 on 1 procs for 724 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 = -409.687908513 -409.688742694 -409.688742694 Force two-norm initial, final = 0.426938 2.57793e-08 Force max component initial, final = 0.339978 7.1539e-09 Final line search alpha, max atom move = 1 7.1539e-09 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82267 | 0.82267 | 0.82267 | 0.0 | 73.91 Neigh | 0.15129 | 0.15129 | 0.15129 | 0.0 | 13.59 Comm | 0.047426 | 0.047426 | 0.047426 | 0.0 | 4.26 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.08 Other | | 0.09063 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22996 ave 22996 max 22996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22996 Ave neighs/atom = 198.241 Neighbor list builds = 230 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142681 -409.73714 -409.73714 -48.899984 346.97723 17.564669 -511.24185 -409.73714 0 1142700 -409.73844 -409.73844 14.375202 109.16825 31.762726 -97.805367 -409.73844 0 1142800 -409.73857 -409.73857 -16.2375 -21.731657 -20.568962 -6.4118798 -409.73857 0 1142900 -409.73858 -409.73858 -1.2680834 -3.1313286 -3.0948856 2.421964 -409.73858 0 1143000 -409.73858 -409.73858 1.024302 1.3463557 1.4440065 0.28254365 -409.73858 0 1143100 -409.73858 -409.73858 -0.13856223 -1.0382002 0.64839012 -0.025876591 -409.73858 0 1143200 -409.73858 -409.73858 -0.009371446 -0.0057880416 -0.00011001646 -0.02221628 -409.73858 0 1143300 -409.73858 -409.73858 -0.0076260768 -0.0056596479 -0.013607306 -0.0036112765 -409.73858 0 1143308 -409.73858 -409.73858 -0.011610816 0.00086741218 -0.012183397 -0.023516462 -409.73858 0 Loop time of 0.866155 on 1 procs for 627 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.737144236 -409.738583243 -409.738583243 Force two-norm initial, final = 0.55201 2.32668e-05 Force max component initial, final = 0.438413 2.01693e-05 Final line search alpha, max atom move = 1 2.01693e-05 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.671 | 0.671 | 0.671 | 0.0 | 77.47 Neigh | 0.099287 | 0.099287 | 0.099287 | 0.0 | 11.46 Comm | 0.027606 | 0.027606 | 0.027606 | 0.0 | 3.19 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.08 Other | | 0.06742 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22972 ave 22972 max 22972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22972 Ave neighs/atom = 198.034 Neighbor list builds = 188 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 : 1143308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143308 -409.79813 -409.79813 -59.730456 411.08188 33.541168 -623.81441 -409.79813 0 1143400 -409.80028 -409.80028 -3.5938008 -1.4316354 -9.2715947 -0.078172434 -409.80028 0 1143500 -409.8003 -409.8003 2.5213325 0.89905249 2.5987436 4.0662014 -409.8003 0 1143600 -409.8003 -409.8003 0.26976496 0.83027309 -0.030111417 0.0091332021 -409.8003 0 1143700 -409.8003 -409.8003 -0.016831613 -0.0915205 0.0094384498 0.031587211 -409.8003 0 1143800 -409.8003 -409.8003 -0.013970984 -0.013478533 -0.0063084498 -0.022125968 -409.8003 0 1143837 -409.8003 -409.8003 0.011972668 0.017661 0.0055828257 0.012674178 -409.8003 0 Loop time of 0.720384 on 1 procs for 529 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 = -409.798127356 -409.800295909 -409.800295909 Force two-norm initial, final = 0.668128 2.38133e-05 Force max component initial, final = 0.534903 1.51382e-05 Final line search alpha, max atom move = 1 1.51382e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59504 | 0.59504 | 0.59504 | 0.0 | 82.60 Neigh | 0.041703 | 0.041703 | 0.041703 | 0.0 | 5.79 Comm | 0.021683 | 0.021683 | 0.021683 | 0.0 | 3.01 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.08 Other | | 0.06124 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22976 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 198.069 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 : 1143837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143837 -409.86947 -409.86947 -88.782781 436.54262 47.945534 -750.8365 -409.86947 0 1143900 -409.87248 -409.87248 -33.882221 -57.782177 -41.224642 -2.6398427 -409.87248 0 1144000 -409.87252 -409.87252 -0.1451238 -1.2575024 -0.19709976 1.0192308 -409.87252 0 1144100 -409.87252 -409.87252 0.25695958 -0.0077404521 0.78591235 -0.0072931482 -409.87252 0 1144200 -409.87252 -409.87252 0.04157896 -0.11203901 0.13836502 0.09841087 -409.87252 0 1144300 -409.87252 -409.87252 0.033178921 0.064295502 -0.044511581 0.079752843 -409.87252 0 1144400 -409.87252 -409.87252 0.0016239804 0.0017217307 0.001066785 0.0020834255 -409.87252 0 1144500 -409.87252 -409.87252 0.00063584114 -4.6595378e-05 0.00099300949 0.00096110931 -409.87252 0 1144600 -409.87252 -409.87252 -2.7283835e-08 -5.6180217e-07 5.752206e-07 -9.5269935e-08 -409.87252 0 1144700 -409.87252 -409.87252 -1.6985287e-08 -2.5319598e-08 -1.851377e-08 -7.1224913e-09 -409.87252 0 1144800 -409.87252 -409.87252 3.6927121e-09 6.1673833e-09 2.9197651e-09 1.9909878e-09 -409.87252 0 1144900 -409.87252 -409.87252 1.4052046e-09 1.6218766e-09 3.6045004e-10 2.2332871e-09 -409.87252 0 1145000 -409.87252 -409.87252 -1.2143604e-09 -2.0411231e-09 -1.6021621e-10 -1.441742e-09 -409.87252 0 1145100 -409.87252 -409.87252 7.2242723e-10 8.158581e-10 1.2416958e-09 1.0972775e-10 -409.87252 0 1145102 -409.87252 -409.87252 -4.19609e-09 -7.3762719e-09 -2.6060671e-09 -2.605931e-09 -409.87252 0 Loop time of 1.62747 on 1 procs for 1265 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 = -409.869465692 -409.872524518 -409.872524518 Force two-norm initial, final = 0.777224 7.17562e-12 Force max component initial, final = 0.643755 6.32156e-12 Final line search alpha, max atom move = 1 6.32156e-12 Iterations, force evaluations = 1265 2530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4169 | 1.4169 | 1.4169 | 0.0 | 87.06 Neigh | 0.026281 | 0.026281 | 0.026281 | 0.0 | 1.61 Comm | 0.043649 | 0.043649 | 0.043649 | 0.0 | 2.68 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.02 Modify | 0.0014341 | 0.0014341 | 0.0014341 | 0.0 | 0.09 Other | | 0.1389 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22772 ave 22772 max 22772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22772 Ave neighs/atom = 196.31 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 : 1145102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145102 -409.94933 -409.94933 -113.43623 450.88574 66.011655 -857.20608 -409.94933 0 1145200 -409.95324 -409.95324 -4.2900635 20.055365 -6.1000701 -26.825485 -409.95324 0 1145300 -409.95326 -409.95326 -2.9059989 -2.9835848 -2.7581741 -2.9762377 -409.95326 0 1145400 -409.95326 -409.95326 0.57361449 0.51094599 0.091114808 1.1187827 -409.95326 0 1145500 -409.95326 -409.95326 0.05462984 0.023785564 0.01761642 0.12248754 -409.95326 0 1145583 -409.95326 -409.95326 -0.012901842 -0.040491371 -0.013306601 0.015092446 -409.95326 0 Loop time of 0.747094 on 1 procs for 481 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.949334516 -409.953262137 -409.953262137 Force two-norm initial, final = 0.867315 4.17838e-05 Force max component initial, final = 0.734857 3.46952e-05 Final line search alpha, max atom move = 1 3.46952e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59757 | 0.59757 | 0.59757 | 0.0 | 79.99 Neigh | 0.074969 | 0.074969 | 0.074969 | 0.0 | 10.03 Comm | 0.021215 | 0.021215 | 0.021215 | 0.0 | 2.84 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.07 Other | | 0.05273 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22777 ave 22777 max 22777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22777 Ave neighs/atom = 196.353 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 : 1145583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145583 -410.03502 -410.03502 -205.12436 320.54303 68.040947 -1003.957 -410.03502 0 1145600 -410.03927 -410.03927 -109.93914 -196.95806 125.42203 -258.2814 -410.03927 0 1145700 -410.04 -410.04 36.051488 53.932935 10.347506 43.874021 -410.04 0 1145800 -410.04004 -410.04004 1.2996215 0.56745122 1.1485204 2.1828928 -410.04004 0 1145900 -410.04004 -410.04004 -0.40489487 -0.17838357 -0.47546258 -0.56083847 -410.04004 0 1146000 -410.04004 -410.04004 0.24760925 0.37584318 0.61228233 -0.24529777 -410.04004 0 1146100 -410.04004 -410.04004 -0.013402824 0.39298566 0.039798632 -0.47299277 -410.04004 0 1146200 -410.04004 -410.04004 -0.2436068 -0.34809279 -0.26875389 -0.11397374 -410.04004 0 1146300 -410.04004 -410.04004 -0.057268275 1.1177771 0.23796155 -1.5275434 -410.04004 0 1146400 -410.04004 -410.04004 0.010907386 0.019758433 0.026368513 -0.013404787 -410.04004 0 1146500 -410.04004 -410.04004 0.002198931 0.0063283955 0.0047308595 -0.0044624618 -410.04004 0 1146600 -410.04004 -410.04004 0.001495282 0.0032165279 0.0012819687 -1.2650739e-05 -410.04004 0 1146700 -410.04004 -410.04004 -2.3819793e-07 1.0040403e-05 -1.0506776e-05 -2.4822075e-07 -410.04004 0 1146800 -410.04004 -410.04004 3.9272591e-09 -1.014726e-08 -1.2977658e-08 3.4906695e-08 -410.04004 0 1146870 -410.04004 -410.04004 5.6234239e-11 1.5581981e-09 2.4593447e-09 -3.8488401e-09 -410.04004 0 Loop time of 2.1692 on 1 procs for 1287 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.035021636 -410.040043283 -410.040043283 Force two-norm initial, final = 0.944515 7.68351e-12 Force max component initial, final = 0.860527 3.29974e-12 Final line search alpha, max atom move = 1 3.29974e-12 Iterations, force evaluations = 1287 2574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7972 | 1.7972 | 1.7972 | 0.0 | 82.85 Neigh | 0.12812 | 0.12812 | 0.12812 | 0.0 | 5.91 Comm | 0.052911 | 0.052911 | 0.052911 | 0.0 | 2.44 Output | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.02 Modify | 0.0017345 | 0.0017345 | 0.0017345 | 0.0 | 0.08 Other | | 0.1888 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 Neighbor list builds = 115 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1146870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146870 -410.12392 -410.12392 -296.21761 158.95697 79.631798 -1127.2416 -410.12392 0 1146900 -410.12955 -410.12955 5.8035513 -33.456976 45.909965 4.9576644 -410.12955 0 1147000 -410.12982 -410.12982 11.298744 20.692056 14.18842 -0.98424509 -410.12982 0 1147100 -410.12986 -410.12986 2.3111978 5.0312652 4.64424 -2.7419117 -410.12986 0 1147200 -410.12986 -410.12986 1.6322356 2.9575298 2.7984347 -0.8592576 -410.12986 0 1147300 -410.12987 -410.12987 0.40620818 -0.19398792 1.9234282 -0.51081572 -410.12987 0 1147400 -410.12987 -410.12987 -0.0037732834 -0.096879865 -0.12572442 0.21128443 -410.12987 0 1147500 -410.12987 -410.12987 -0.15470883 -0.076553686 -0.1064909 -0.28108191 -410.12987 0 1147600 -410.12987 -410.12987 0.013881091 -0.031177189 0.071402218 0.0014182428 -410.12987 0 1147700 -410.12987 -410.12987 0.0023731662 0.0025653514 0.0027221078 0.0018320394 -410.12987 0 1147800 -410.12987 -410.12987 6.7504097e-05 8.5313605e-05 -2.3097407e-05 0.00014029609 -410.12987 0 1147900 -410.12987 -410.12987 5.1316146e-07 -2.1390506e-06 3.5671738e-06 1.1136115e-07 -410.12987 0 1147904 -410.12987 -410.12987 2.6258779e-07 1.9669979e-08 7.7334375e-07 -5.2503499e-09 -410.12987 0 Loop time of 1.76388 on 1 procs for 1034 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.123917325 -410.129866603 -410.129866603 Force two-norm initial, final = 1.019 7.53528e-10 Force max component initial, final = 0.965977 6.62499e-10 Final line search alpha, max atom move = 1 6.62499e-10 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3448 | 1.3448 | 1.3448 | 0.0 | 76.24 Neigh | 0.24044 | 0.24044 | 0.24044 | 0.0 | 13.63 Comm | 0.055318 | 0.055318 | 0.055318 | 0.0 | 3.14 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.02 Modify | 0.0011973 | 0.0011973 | 0.0011973 | 0.0 | 0.07 Other | | 0.1218 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22792 ave 22792 max 22792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22792 Ave neighs/atom = 196.483 Neighbor list builds = 236 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147904 -410.2142 -410.2142 -357.44114 -8.4564051 107.28042 -1171.1474 -410.2142 0 1148000 -410.22045 -410.22045 -2.5920586 -4.7903862 -8.9548206 5.9690309 -410.22045 0 1148100 -410.22048 -410.22048 -0.20660829 1.0146019 0.7794867 -2.4139134 -410.22048 0 1148200 -410.22048 -410.22048 -0.51512612 -1.2876919 -0.4346695 0.17698305 -410.22048 0 1148300 -410.22048 -410.22048 0.1036453 0.25569413 -0.040895691 0.096137469 -410.22048 0 1148400 -410.22048 -410.22048 -0.011296643 0.01526813 -0.043261734 -0.0058963247 -410.22048 0 1148500 -410.22048 -410.22048 -0.00010186454 0.00091372302 -0.0036970036 0.002477687 -410.22048 0 1148579 -410.22048 -410.22048 8.4644141e-05 8.0474662e-05 9.3461066e-05 7.9996693e-05 -410.22048 0 Loop time of 0.893414 on 1 procs for 675 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 = -410.214199149 -410.220481709 -410.220481709 Force two-norm initial, final = 1.04842 1.28696e-07 Force max component initial, final = 1.0033 8.00323e-08 Final line search alpha, max atom move = 1 8.00323e-08 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74558 | 0.74558 | 0.74558 | 0.0 | 83.45 Neigh | 0.046177 | 0.046177 | 0.046177 | 0.0 | 5.17 Comm | 0.025815 | 0.025815 | 0.025815 | 0.0 | 2.89 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.08 Other | | 0.07499 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22808 ave 22808 max 22808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22808 Ave neighs/atom = 196.621 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 : 1148579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148579 -410.30228 -410.30228 -376.01626 -150.47546 127.54291 -1105.1162 -410.30228 0 1148600 -410.30727 -410.30727 71.077663 145.91795 44.34963 22.965407 -410.30727 0 1148700 -410.30787 -410.30787 4.518653 -2.1099528 14.026168 1.6397442 -410.30787 0 1148800 -410.30788 -410.30788 2.3995633 1.5874325 5.0404232 0.57083419 -410.30788 0 1148900 -410.30788 -410.30788 0.28703702 -1.2451636 1.5893647 0.51690997 -410.30788 0 1149000 -410.30788 -410.30788 -0.014037999 0.00077198811 -0.018642045 -0.024243941 -410.30788 0 1149100 -410.30788 -410.30788 -0.0074282846 -0.011950471 -0.0081434107 -0.0021909717 -410.30788 0 1149200 -410.30788 -410.30788 -0.0037397176 -0.0050537308 -0.0041816249 -0.0019837972 -410.30788 0 1149300 -410.30788 -410.30788 -0.00065232865 -0.0006203376 -0.00072890467 -0.00060774369 -410.30788 0 1149400 -410.30788 -410.30788 -2.5114382e-09 -3.7594991e-08 -3.3168821e-08 6.3229498e-08 -410.30788 0 1149500 -410.30788 -410.30788 -3.688207e-09 -2.8454207e-09 1.4505697e-08 -2.2724897e-08 -410.30788 0 1149600 -410.30788 -410.30788 2.6004087e-09 -2.3237825e-09 3.6813737e-09 6.4436348e-09 -410.30788 0 1149655 -410.30788 -410.30788 5.029827e-10 1.2206807e-09 1.2508351e-09 -9.6256775e-10 -410.30788 0 Loop time of 1.60297 on 1 procs for 1076 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.302279884 -410.307877298 -410.307877298 Force two-norm initial, final = 1 2.44067e-12 Force max component initial, final = 0.946398 1.07071e-12 Final line search alpha, max atom move = 1 1.07071e-12 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3833 | 1.3833 | 1.3833 | 0.0 | 86.29 Neigh | 0.034041 | 0.034041 | 0.034041 | 0.0 | 2.12 Comm | 0.038472 | 0.038472 | 0.038472 | 0.0 | 2.40 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.02 Modify | 0.001214 | 0.001214 | 0.001214 | 0.0 | 0.08 Other | | 0.1457 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22820 ave 22820 max 22820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22820 Ave neighs/atom = 196.724 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 : 1149655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149655 -410.38086 -410.38086 -359.67022 -266.06892 127.14516 -940.0869 -410.38086 0 1149700 -410.38485 -410.38485 -53.806123 55.765016 -95.062164 -122.12122 -410.38485 0 1149800 -410.38495 -410.38495 2.8437315 7.2045202 5.0042609 -3.6775866 -410.38495 0 1149900 -410.38495 -410.38495 0.84410088 2.5386559 1.7302448 -1.7365981 -410.38495 0 1150000 -410.38495 -410.38495 -0.49032164 -0.46387886 0.21812768 -1.2252137 -410.38495 0 1150100 -410.38495 -410.38495 -0.14085895 -0.19479772 -0.26650457 0.038725431 -410.38495 0 1150200 -410.38495 -410.38495 -0.10060397 -0.10881484 -0.093160756 -0.099836305 -410.38495 0 1150300 -410.38495 -410.38495 -0.092451121 -0.047242906 -0.10966416 -0.1204463 -410.38495 0 1150400 -410.38495 -410.38495 -0.02134816 -0.019306738 -0.027904393 -0.016833348 -410.38495 0 1150500 -410.38495 -410.38495 -0.0059153807 0.0014273274 -0.0064822879 -0.012691181 -410.38495 0 1150600 -410.38495 -410.38495 -0.0058572481 -0.0058444041 -0.0050553791 -0.0066719612 -410.38495 0 1150697 -410.38495 -410.38495 0.0010719234 0.0014562966 0.003265299 -0.0015058253 -410.38495 0 Loop time of 1.40427 on 1 procs for 1042 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.380862039 -410.384954674 -410.384954674 Force two-norm initial, final = 0.876919 5.07808e-06 Force max component initial, final = 0.804807 2.79422e-06 Final line search alpha, max atom move = 1 2.79422e-06 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1024 | 1.1024 | 1.1024 | 0.0 | 78.51 Neigh | 0.087306 | 0.087306 | 0.087306 | 0.0 | 6.22 Comm | 0.092825 | 0.092825 | 0.092825 | 0.0 | 6.61 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.0011122 | 0.0011122 | 0.0011122 | 0.0 | 0.08 Other | | 0.1204 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22816 ave 22816 max 22816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22816 Ave neighs/atom = 196.69 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150697 -410.4414 -410.4414 -262.73374 -283.37984 187.21531 -692.03669 -410.4414 0 1150700 -410.44176 -410.44176 227.85181 709.20404 -256.66711 231.0185 -410.44176 0 1150800 -410.44363 -410.44363 42.579645 24.890514 86.958088 15.890334 -410.44363 0 1150900 -410.44365 -410.44365 -0.78540412 2.4733361 0.21645632 -5.0460048 -410.44365 0 1151000 -410.44365 -410.44365 1.3654189 1.0413197 4.0676381 -1.0127011 -410.44365 0 1151100 -410.44365 -410.44365 0.18327176 0.487814 0.41858069 -0.35657941 -410.44365 0 1151200 -410.44365 -410.44365 -0.0678752 -0.23908059 0.055264269 -0.019809279 -410.44365 0 1151300 -410.44365 -410.44365 -0.00040699764 -0.0011147399 -0.0013898363 0.0012835832 -410.44365 0 1151400 -410.44365 -410.44365 -1.8437391e-06 -2.1530492e-05 -2.0919287e-05 3.6918562e-05 -410.44365 0 1151456 -410.44365 -410.44365 -1.8798059e-07 7.2712865e-06 2.801766e-06 -1.0636994e-05 -410.44365 0 Loop time of 1.05533 on 1 procs for 759 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.441396255 -410.443650811 -410.443650811 Force two-norm initial, final = 0.683721 1.36141e-08 Force max component initial, final = 0.592291 9.10485e-09 Final line search alpha, max atom move = 1 9.10485e-09 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89345 | 0.89345 | 0.89345 | 0.0 | 84.66 Neigh | 0.051197 | 0.051197 | 0.051197 | 0.0 | 4.85 Comm | 0.029414 | 0.029414 | 0.029414 | 0.0 | 2.79 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.08 Other | | 0.08026 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22836 ave 22836 max 22836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22836 Ave neighs/atom = 196.862 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 : 1151456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151456 -410.47783 -410.47783 -150.34468 -299.69397 250.5397 -401.87977 -410.47783 0 1151500 -410.4786 -410.4786 -42.139279 -35.710655 -32.887592 -57.819588 -410.4786 0 1151600 -410.47863 -410.47863 -13.217951 -9.30371 -8.0770247 -22.273117 -410.47863 0 1151700 -410.47864 -410.47864 -7.6597863 -6.5493105 -6.4903992 -9.9396491 -410.47864 0 1151800 -410.47864 -410.47864 0.29890995 0.17028238 0.13296692 0.59348054 -410.47864 0 1151900 -410.47864 -410.47864 -0.89602725 1.3234426 -2.5471883 -1.4643361 -410.47864 0 1152000 -410.47864 -410.47864 0.023664869 0.041846692 0.066725376 -0.037577459 -410.47864 0 1152100 -410.47864 -410.47864 4.9121045e-06 -0.000417596 0.0003956938 3.6638513e-05 -410.47864 0 1152200 -410.47864 -410.47864 8.7538093e-06 1.8305944e-05 2.0125617e-06 5.9429217e-06 -410.47864 0 1152221 -410.47864 -410.47864 8.9990286e-08 -1.5384694e-06 1.253628e-06 5.5481224e-07 -410.47864 0 Loop time of 1.33306 on 1 procs for 765 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.477831914 -410.478639418 -410.478639418 Force two-norm initial, final = 0.49102 1.77097e-09 Force max component initial, final = 0.343893 1.31658e-09 Final line search alpha, max atom move = 1 1.31658e-09 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0491 | 1.0491 | 1.0491 | 0.0 | 78.70 Neigh | 0.13058 | 0.13058 | 0.13058 | 0.0 | 9.80 Comm | 0.054695 | 0.054695 | 0.054695 | 0.0 | 4.10 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.06 Other | | 0.09771 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22828 ave 22828 max 22828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22828 Ave neighs/atom = 196.793 Neighbor list builds = 172 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 : 1152221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152221 -410.48841 -410.48841 -36.531961 -310.25809 304.76438 -104.10217 -410.48841 0 1152300 -410.48854 -410.48854 3.3760221 4.0505668 6.1241991 -0.046699476 -410.48854 0 1152400 -410.48854 -410.48854 2.5297445 3.8142807 6.7982376 -3.0232847 -410.48854 0 1152500 -410.48854 -410.48854 1.6782391 2.2918503 3.8612613 -1.1183945 -410.48854 0 1152600 -410.48854 -410.48854 -2.9659013 -4.0399406 -6.8104454 1.9526822 -410.48854 0 1152700 -410.48854 -410.48854 -0.94467911 -1.09957 -1.6732454 -0.061221931 -410.48854 0 1152800 -410.48854 -410.48854 -0.94720295 -1.2412176 -2.0626425 0.46225128 -410.48854 0 1152900 -410.48854 -410.48854 -0.98472718 -1.296 -2.1624178 0.50423623 -410.48854 0 1153000 -410.48854 -410.48854 -0.18882068 -0.21776054 -0.33100293 -0.017698569 -410.48854 0 1153100 -410.48854 -410.48854 -0.32272827 -0.3915485 -0.61992457 0.043288266 -410.48854 0 1153200 -410.48854 -410.48854 -0.52817422 -0.64826685 -1.0366353 0.10037951 -410.48854 0 1153300 -410.48854 -410.48854 -0.29251866 -0.25726531 -0.25206269 -0.36822798 -410.48854 0 1153396 -410.48854 -410.48854 -0.0083813493 -0.0035262354 -0.002655008 -0.018962805 -410.48854 0 Loop time of 2.01807 on 1 procs for 1175 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.488409606 -410.488542141 -410.488542141 Force two-norm initial, final = 0.384007 1.90329e-05 Force max component initial, final = 0.265466 1.62249e-05 Final line search alpha, max atom move = 1 1.62249e-05 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6967 | 1.6967 | 1.6967 | 0.0 | 84.08 Neigh | 0.093489 | 0.093489 | 0.093489 | 0.0 | 4.63 Comm | 0.05896 | 0.05896 | 0.05896 | 0.0 | 2.92 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0013387 | 0.0013387 | 0.0013387 | 0.0 | 0.07 Other | | 0.1673 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22656 ave 22656 max 22656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22656 Ave neighs/atom = 195.31 Neighbor list builds = 77 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153396 -410.47586 -410.47586 64.387403 -314.90007 344.01765 164.04463 -410.47586 0 1153400 -410.47596 -410.47596 -39.647451 -117.58409 -17.587242 16.228976 -410.47596 0 1153500 -410.4761 -410.4761 -2.2455517 -3.5557385 -0.31924039 -2.8616764 -410.4761 0 1153600 -410.4761 -410.4761 2.0661307 2.6183443 0.29040198 3.2896458 -410.4761 0 1153700 -410.4761 -410.4761 -0.049222605 -0.07379897 -0.07173381 -0.0021350344 -410.4761 0 1153800 -410.4761 -410.4761 0.014925066 0.0077812033 0.011087051 0.025906942 -410.4761 0 1153900 -410.4761 -410.4761 -6.82033e-05 -0.00022478779 -0.00013557495 0.00015575284 -410.4761 0 1154000 -410.4761 -410.4761 4.5467346e-05 -7.4648222e-05 4.9894921e-06 0.00020606077 -410.4761 0 1154100 -410.4761 -410.4761 4.4392771e-05 -9.3629902e-05 0.00024494872 -1.8140509e-05 -410.4761 0 1154200 -410.4761 -410.4761 1.1311354e-06 1.1823117e-06 1.0229172e-06 1.1881774e-06 -410.4761 0 1154300 -410.4761 -410.4761 6.1974607e-08 5.9327512e-08 7.4373167e-08 5.2223143e-08 -410.4761 0 1154369 -410.4761 -410.4761 1.3220731e-08 2.4191748e-08 1.6668569e-08 -1.1981238e-09 -410.4761 0 Loop time of 1.7556 on 1 procs for 973 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.475862862 -410.476101818 -410.476101818 Force two-norm initial, final = 0.4261 2.53095e-11 Force max component initial, final = 0.294336 2.07049e-11 Final line search alpha, max atom move = 1 2.07049e-11 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5665 | 1.5665 | 1.5665 | 0.0 | 89.23 Neigh | 0.010232 | 0.010232 | 0.010232 | 0.0 | 0.58 Comm | 0.049459 | 0.049459 | 0.049459 | 0.0 | 2.82 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.0011082 | 0.0011082 | 0.0011082 | 0.0 | 0.06 Other | | 0.128 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22656 ave 22656 max 22656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22656 Ave neighs/atom = 195.31 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154369 -410.4455 -410.4455 110.27427 -396.92432 365.17775 362.56938 -410.4455 0 1154400 -410.4462 -410.4462 -1.1848248 0.55502709 -0.43983801 -3.6696634 -410.4462 0 1154500 -410.44623 -410.44623 -1.42005 -0.40925883 -5.9837385 2.1328475 -410.44623 0 1154600 -410.44623 -410.44623 0.12636324 -0.27016622 0.26011286 0.38914308 -410.44623 0 1154700 -410.44623 -410.44623 -0.31260175 -0.078104067 -0.48258534 -0.37711584 -410.44623 0 1154800 -410.44623 -410.44623 -0.075353405 -0.034401492 -0.096808766 -0.094849957 -410.44623 0 1154802 -410.44623 -410.44623 -0.04296263 -0.040134577 -0.049676829 -0.039076484 -410.44623 0 Loop time of 0.570918 on 1 procs for 433 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.445498519 -410.446234959 -410.446234959 Force two-norm initial, final = 0.565077 7.97674e-05 Force max component initial, final = 0.339612 4.24949e-05 Final line search alpha, max atom move = 1 4.24949e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48856 | 0.48856 | 0.48856 | 0.0 | 85.57 Neigh | 0.016281 | 0.016281 | 0.016281 | 0.0 | 2.85 Comm | 0.016091 | 0.016091 | 0.016091 | 0.0 | 2.82 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.08 Other | | 0.04941 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154802 -410.40354 -410.40354 160.43211 -387.79076 369.78106 499.30603 -410.40354 0 1154900 -410.40475 -410.40475 -8.6660464 -8.3544306 -17.684341 0.040631996 -410.40475 0 1155000 -410.40476 -410.40476 0.24964039 1.0305765 0.62005461 -0.90170992 -410.40476 0 1155100 -410.40476 -410.40476 -0.025176618 -0.10023664 0.071181698 -0.046474913 -410.40476 0 1155200 -410.40476 -410.40476 0.12664978 0.14011008 0.25616783 -0.01632858 -410.40476 0 1155300 -410.40476 -410.40476 -0.083135726 0.029302031 0.034725094 -0.3134343 -410.40476 0 1155400 -410.40476 -410.40476 0.063714411 0.1185256 0.14896041 -0.076342777 -410.40476 0 1155451 -410.40476 -410.40476 0.048802348 0.041025951 0.043688639 0.061692454 -410.40476 0 Loop time of 0.925466 on 1 procs for 649 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.40353642 -410.404756142 -410.404756142 Force two-norm initial, final = 0.640853 7.48815e-05 Force max component initial, final = 0.427241 5.27829e-05 Final line search alpha, max atom move = 1 5.27829e-05 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80235 | 0.80235 | 0.80235 | 0.0 | 86.70 Neigh | 0.024486 | 0.024486 | 0.024486 | 0.0 | 2.65 Comm | 0.024579 | 0.024579 | 0.024579 | 0.0 | 2.66 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.08 Other | | 0.07313 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 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 : 1155451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155451 -410.3568 -410.3568 201.25192 -327.17716 361.18408 569.74883 -410.3568 0 1155500 -410.35822 -410.35822 24.830019 47.747308 10.92474 15.818009 -410.35822 0 1155600 -410.35826 -410.35826 3.0558427 -0.52497348 2.560163 7.1323387 -410.35826 0 1155700 -410.35826 -410.35826 -0.023555847 0.045567889 -0.21657904 0.10034361 -410.35826 0 1155800 -410.35826 -410.35826 -0.036936475 -0.034125534 -0.013255322 -0.063428567 -410.35826 0 1155900 -410.35826 -410.35826 0.0022454041 -0.001891144 0.0084466363 0.0001807201 -410.35826 0 1155966 -410.35826 -410.35826 0.00010610781 -0.00035684201 0.0014724875 -0.00079732205 -410.35826 0 Loop time of 0.859953 on 1 procs for 515 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.356795082 -410.358258864 -410.358258864 Force two-norm initial, final = 0.65853 1.50704e-06 Force max component initial, final = 0.487569 1.25999e-06 Final line search alpha, max atom move = 1 1.25999e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75657 | 0.75657 | 0.75657 | 0.0 | 87.98 Neigh | 0.022099 | 0.022099 | 0.022099 | 0.0 | 2.57 Comm | 0.019886 | 0.019886 | 0.019886 | 0.0 | 2.31 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.01 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.07 Other | | 0.06066 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22868 ave 22868 max 22868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22868 Ave neighs/atom = 197.138 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 : 1155966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155966 -410.31103 -410.31103 225.62311 -246.5777 343.40114 580.0459 -410.31103 0 1156000 -410.3124 -410.3124 -11.588188 -43.222592 31.179044 -22.721017 -410.3124 0 1156100 -410.31245 -410.31245 2.8521439 3.6295842 4.515739 0.41110851 -410.31245 0 1156200 -410.31245 -410.31245 0.19283137 0.65686291 0.30708572 -0.38545451 -410.31245 0 1156300 -410.31245 -410.31245 -0.020109117 0.056971529 0.043483593 -0.16078247 -410.31245 0 1156400 -410.31245 -410.31245 0.0015752534 -0.024814703 -0.019707328 0.049247791 -410.31245 0 1156500 -410.31245 -410.31245 0.0010926639 -0.0117107 0.012704925 0.0022837661 -410.31245 0 1156530 -410.31245 -410.31245 7.274557e-05 0.00040205684 -0.00020962875 2.5808613e-05 -410.31245 0 Loop time of 0.752662 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 = -410.311032338 -410.312454637 -410.312454637 Force two-norm initial, final = 0.631364 8.28492e-07 Force max component initial, final = 0.496449 3.44252e-07 Final line search alpha, max atom move = 1 3.44252e-07 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64206 | 0.64206 | 0.64206 | 0.0 | 85.30 Neigh | 0.020454 | 0.020454 | 0.020454 | 0.0 | 2.72 Comm | 0.021607 | 0.021607 | 0.021607 | 0.0 | 2.87 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.09 Other | | 0.06776 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22860 ave 22860 max 22860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22860 Ave neighs/atom = 197.069 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 : 1156530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156530 -410.27072 -410.27072 227.06983 -169.13562 309.92245 540.42265 -410.27072 0 1156600 -410.27187 -410.27187 0.11420194 1.8975813 -0.50999764 -1.0449779 -410.27187 0 1156700 -410.27188 -410.27188 0.92305053 -0.07343419 1.9083465 0.9342393 -410.27188 0 1156800 -410.27188 -410.27188 0.5232265 0.28992889 0.28051057 0.99924003 -410.27188 0 1156900 -410.27188 -410.27188 -0.019402462 -0.074072808 -0.050540487 0.066405909 -410.27188 0 1157000 -410.27188 -410.27188 0.017384278 0.016888318 0.021549167 0.01371535 -410.27188 0 1157100 -410.27188 -410.27188 3.5684834e-05 3.7321439e-05 2.8927681e-05 4.0805381e-05 -410.27188 0 1157200 -410.27188 -410.27188 -1.2104635e-07 -1.2057228e-07 -1.0903898e-07 -1.335278e-07 -410.27188 0 1157253 -410.27188 -410.27188 -1.5688158e-08 -3.2880324e-08 -4.096243e-08 2.677828e-08 -410.27188 0 Loop time of 1.1555 on 1 procs for 723 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.270722413 -410.271881997 -410.271881997 Force two-norm initial, final = 0.567475 5.09254e-11 Force max component initial, final = 0.462611 3.50654e-11 Final line search alpha, max atom move = 1 3.50654e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97455 | 0.97455 | 0.97455 | 0.0 | 84.34 Neigh | 0.028601 | 0.028601 | 0.028601 | 0.0 | 2.48 Comm | 0.029526 | 0.029526 | 0.029526 | 0.0 | 2.56 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.08 Other | | 0.1217 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22860 ave 22860 max 22860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22860 Ave neighs/atom = 197.069 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 : 1157253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157253 -410.23962 -410.23962 196.69055 -118.02624 247.58242 460.51548 -410.23962 0 1157300 -410.24036 -410.24036 -9.6319651 -40.877382 12.221752 -0.24026486 -410.24036 0 1157400 -410.24039 -410.24039 -0.41290979 0.53814718 -0.15589596 -1.6209806 -410.24039 0 1157500 -410.24039 -410.24039 -0.0032688117 -0.40747356 -0.91588341 1.3135505 -410.24039 0 1157600 -410.24039 -410.24039 -0.0047541297 -0.012448591 -0.0032358072 0.0014220091 -410.24039 0 1157700 -410.24039 -410.24039 0.00012057585 0.00013463792 0.00019431232 3.2777297e-05 -410.24039 0 1157800 -410.24039 -410.24039 4.433517e-06 4.6987376e-06 3.3299738e-06 5.2718395e-06 -410.24039 0 1157900 -410.24039 -410.24039 8.219066e-07 3.7553943e-07 1.3426601e-06 7.4752026e-07 -410.24039 0 1158000 -410.24039 -410.24039 -1.7256854e-08 -4.0086428e-08 -5.5862161e-08 4.4178027e-08 -410.24039 0 1158100 -410.24039 -410.24039 8.5366e-09 1.0223959e-08 8.185087e-09 7.200754e-09 -410.24039 0 1158115 -410.24039 -410.24039 6.0199804e-09 9.0990946e-09 6.7905183e-09 2.1703283e-09 -410.24039 0 Loop time of 1.53237 on 1 procs for 862 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.239618606 -410.240389572 -410.240389572 Force two-norm initial, final = 0.469951 1.04791e-11 Force max component initial, final = 0.394277 7.79253e-12 Final line search alpha, max atom move = 1 7.79253e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3056 | 1.3056 | 1.3056 | 0.0 | 85.20 Neigh | 0.024891 | 0.024891 | 0.024891 | 0.0 | 1.62 Comm | 0.049048 | 0.049048 | 0.049048 | 0.0 | 3.20 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.0010974 | 0.0010974 | 0.0010974 | 0.0 | 0.07 Other | | 0.1516 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22860 ave 22860 max 22860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22860 Ave neighs/atom = 197.069 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 : 1158115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158115 -410.2195 -410.2195 155.51827 -45.869629 153.37808 359.04637 -410.2195 0 1158200 -410.2199 -410.2199 2.8813229 3.8532924 2.0378618 2.7528143 -410.2199 0 1158300 -410.2199 -410.2199 0.14555908 0.015125754 0.24075187 0.18079962 -410.2199 0 1158400 -410.2199 -410.2199 0.11926489 0.12642344 0.068539697 0.16283153 -410.2199 0 1158500 -410.2199 -410.2199 -0.00093751209 -0.023384313 -0.0028575894 0.023429367 -410.2199 0 1158600 -410.2199 -410.2199 -2.876631e-05 -7.9599264e-05 3.449441e-05 -4.1194075e-05 -410.2199 0 1158700 -410.2199 -410.2199 2.1095212e-05 3.4048899e-05 3.2528322e-06 2.5983904e-05 -410.2199 0 1158800 -410.2199 -410.2199 5.5081915e-09 7.6427869e-08 9.9449318e-08 -1.5935261e-07 -410.2199 0 1158900 -410.2199 -410.2199 1.6844182e-09 -4.8016032e-09 5.0211113e-09 4.8337465e-09 -410.2199 0 1159000 -410.2199 -410.2199 1.3583652e-09 -2.0709259e-09 8.1005378e-09 -1.9545163e-09 -410.2199 0 1159035 -410.2199 -410.2199 -2.1076057e-09 -1.493813e-10 -4.2529319e-09 -1.9205038e-09 -410.2199 0 Loop time of 1.43283 on 1 procs for 920 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.219504374 -410.219902326 -410.219902326 Force two-norm initial, final = 0.343427 4.13426e-12 Force max component initial, final = 0.307452 3.64207e-12 Final line search alpha, max atom move = 1 3.64207e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2599 | 1.2599 | 1.2599 | 0.0 | 87.93 Neigh | 0.031169 | 0.031169 | 0.031169 | 0.0 | 2.18 Comm | 0.029712 | 0.029712 | 0.029712 | 0.0 | 2.07 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00098562 | 0.00098562 | 0.00098562 | 0.0 | 0.07 Other | | 0.1109 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22848 ave 22848 max 22848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22848 Ave neighs/atom = 196.966 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 : 1159035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159035 -410.21075 -410.21075 101.34986 26.226889 78.775496 199.04719 -410.21075 0 1159100 -410.21086 -410.21086 6.6589009 9.0548735 7.6795091 3.2423199 -410.21086 0 1159200 -410.21087 -410.21087 0.8412352 0.37559363 1.4718033 0.6763087 -410.21087 0 1159300 -410.21087 -410.21087 0.02584528 0.025207529 0.010143538 0.042184772 -410.21087 0 1159397 -410.21087 -410.21087 -0.049391401 -0.03079797 -0.040184068 -0.077192165 -410.21087 0 Loop time of 0.506219 on 1 procs for 362 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.210746152 -410.210865608 -410.210865608 Force two-norm initial, final = 0.187709 7.94655e-05 Force max component initial, final = 0.170466 6.61088e-05 Final line search alpha, max atom move = 1 6.61088e-05 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42446 | 0.42446 | 0.42446 | 0.0 | 83.85 Neigh | 0.013199 | 0.013199 | 0.013199 | 0.0 | 2.61 Comm | 0.013006 | 0.013006 | 0.013006 | 0.0 | 2.57 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.08 Other | | 0.05504 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22828 ave 22828 max 22828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22828 Ave neighs/atom = 196.793 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159397 -410.21333 -410.21333 42.779773 91.226436 16.093675 21.019209 -410.21333 0 1159400 -410.21333 -410.21333 -1.8837393 1.0820385 24.97605 -31.709306 -410.21333 0 1159500 -410.21334 -410.21334 -0.1646838 -0.84948294 1.0990365 -0.74360497 -410.21334 0 1159600 -410.21334 -410.21334 0.062902105 0.024265351 0.034332624 0.13010834 -410.21334 0 1159700 -410.21334 -410.21334 -0.023499306 -0.0127142 -0.01415721 -0.043626509 -410.21334 0 1159800 -410.21334 -410.21334 -0.00018972286 0.00039184726 -0.00088568314 -7.5332709e-05 -410.21334 0 1159813 -410.21334 -410.21334 0.00090495961 0.00068053499 0.0010766922 0.00095765161 -410.21334 0 Loop time of 0.534307 on 1 procs for 416 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.213328807 -410.213342707 -410.213342707 Force two-norm initial, final = 0.082608 1.79648e-06 Force max component initial, final = 0.0781337 9.22208e-07 Final line search alpha, max atom move = 1 9.22208e-07 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46029 | 0.46029 | 0.46029 | 0.0 | 86.15 Neigh | 0.0013499 | 0.0013499 | 0.0013499 | 0.0 | 0.25 Comm | 0.02669 | 0.02669 | 0.02669 | 0.0 | 5.00 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.09 Other | | 0.04541 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22836 ave 22836 max 22836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22836 Ave neighs/atom = 196.862 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 : 1159813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159813 -410.22704 -410.22704 19.193959 190.71613 -34.374211 -98.76004 -410.22704 0 1159900 -410.22715 -410.22715 -0.81226181 -0.99333465 -2.7928908 1.34944 -410.22715 0 1160000 -410.22715 -410.22715 -0.22880874 -0.41508956 -0.31543017 0.044093495 -410.22715 0 1160100 -410.22715 -410.22715 -0.007870294 0.33430215 -0.29873845 -0.059174586 -410.22715 0 1160200 -410.22715 -410.22715 -0.0030831331 0.017117281 -0.019541572 -0.0068251087 -410.22715 0 1160300 -410.22715 -410.22715 -6.9508264e-06 -0.00021001479 5.3618799e-05 0.00013554351 -410.22715 0 1160400 -410.22715 -410.22715 -0.00013584783 -4.2339854e-05 -0.00024087736 -0.00012432628 -410.22715 0 1160500 -410.22715 -410.22715 1.2753068e-06 5.5348282e-06 -1.2097222e-05 1.0388315e-05 -410.22715 0 1160600 -410.22715 -410.22715 -1.3149662e-08 3.936463e-08 -2.7412723e-08 -5.1400893e-08 -410.22715 0 1160700 -410.22715 -410.22715 -1.2316354e-09 -2.778164e-09 -8.6455531e-09 7.7288108e-09 -410.22715 0 1160800 -410.22715 -410.22715 7.903665e-11 -4.7004847e-10 2.8678735e-12 7.0429055e-10 -410.22715 0 1160816 -410.22715 -410.22715 3.0615903e-09 2.2563757e-09 4.9489613e-09 1.979434e-09 -410.22715 0 Loop time of 1.24246 on 1 procs for 1003 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 = -410.227037117 -410.227146128 -410.227146128 Force two-norm initial, final = 0.191168 5.17813e-12 Force max component initial, final = 0.16335 4.23906e-12 Final line search alpha, max atom move = 1 4.23906e-12 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0851 | 1.0851 | 1.0851 | 0.0 | 87.34 Neigh | 0.0065296 | 0.0065296 | 0.0065296 | 0.0 | 0.53 Comm | 0.032514 | 0.032514 | 0.032514 | 0.0 | 2.62 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.0011013 | 0.0011013 | 0.0011013 | 0.0 | 0.09 Other | | 0.117 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22844 ave 22844 max 22844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22844 Ave neighs/atom = 196.931 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 : 1160816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160816 -410.25128 -410.25128 -12.277105 267.3485 -118.30481 -185.875 -410.25128 0 1160900 -410.25161 -410.25161 1.8802789 2.8535413 0.70744557 2.0798498 -410.25161 0 1161000 -410.25161 -410.25161 0.33246708 -0.017763152 0.22128081 0.79388358 -410.25161 0 1161100 -410.25161 -410.25161 -0.023679449 0.0266789 0.019171067 -0.11688831 -410.25161 0 1161200 -410.25161 -410.25161 -0.0065414149 -0.0072853147 -0.0087477503 -0.0035911798 -410.25161 0 1161283 -410.25161 -410.25161 0.0029034817 0.0011809153 0.0035336903 0.0039958394 -410.25161 0 Loop time of 0.624579 on 1 procs for 467 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.251283802 -410.251613367 -410.251613367 Force two-norm initial, final = 0.305676 4.7288e-06 Force max component initial, final = 0.228987 3.42274e-06 Final line search alpha, max atom move = 1 3.42274e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53687 | 0.53687 | 0.53687 | 0.0 | 85.96 Neigh | 0.019134 | 0.019134 | 0.019134 | 0.0 | 3.06 Comm | 0.016768 | 0.016768 | 0.016768 | 0.0 | 2.68 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.08 Other | | 0.05117 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22864 ave 22864 max 22864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22864 Ave neighs/atom = 197.103 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 : 1161283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161283 -410.28458 -410.28458 -73.608454 269.37925 -191.88421 -298.3204 -410.28458 0 1161300 -410.28519 -410.28519 -53.92809 -67.097531 -11.753674 -82.933066 -410.28519 0 1161400 -410.28524 -410.28524 0.34526751 0.36518303 0.26259506 0.40802444 -410.28524 0 1161500 -410.28524 -410.28524 0.84378671 0.61717709 -0.53121899 2.445402 -410.28524 0 1161600 -410.28524 -410.28524 0.070979084 0.17002538 -0.034369134 0.077281005 -410.28524 0 1161700 -410.28524 -410.28524 0.0067308863 -0.0028300284 0.0039005107 0.019122177 -410.28524 0 1161800 -410.28524 -410.28524 0.0002468087 0.00091216953 0.00092771471 -0.0010994581 -410.28524 0 1161817 -410.28524 -410.28524 2.1621227e-05 0.00019778443 2.3100388e-05 -0.00015602114 -410.28524 0 Loop time of 0.701384 on 1 procs for 534 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.284575277 -410.285240919 -410.285240919 Force two-norm initial, final = 0.3949 4.12814e-07 Force max component initial, final = 0.255508 1.69353e-07 Final line search alpha, max atom move = 1 1.69353e-07 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60924 | 0.60924 | 0.60924 | 0.0 | 86.86 Neigh | 0.01421 | 0.01421 | 0.01421 | 0.0 | 2.03 Comm | 0.019108 | 0.019108 | 0.019108 | 0.0 | 2.72 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.09 Other | | 0.05804 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 Neighbor list builds = 27 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161817 -410.32313 -410.32313 -101.55554 300.33357 -230.66864 -374.33155 -410.32313 0 1161900 -410.32407 -410.32407 -0.77176787 -0.35404817 0.14166038 -2.1029158 -410.32407 0 1162000 -410.32408 -410.32408 1.1382235 0.25869297 2.0946337 1.0613438 -410.32408 0 1162100 -410.32408 -410.32408 -0.042576975 -0.076463457 -0.14524436 0.09397689 -410.32408 0 1162200 -410.32408 -410.32408 0.0051890891 -0.019187624 0.014909251 0.019845639 -410.32408 0 1162300 -410.32408 -410.32408 0.0036760009 0.00022332526 0.0056723435 0.005132334 -410.32408 0 1162400 -410.32408 -410.32408 0.00013843559 -0.00017175866 0.00021781086 0.00036925457 -410.32408 0 1162500 -410.32408 -410.32408 3.7655973e-06 -4.2169187e-06 7.0384385e-06 8.475272e-06 -410.32408 0 1162600 -410.32408 -410.32408 5.5111615e-08 7.60625e-08 6.0173904e-08 2.909844e-08 -410.32408 0 1162633 -410.32408 -410.32408 -1.2016522e-08 -7.060437e-09 -1.2992601e-08 -1.5996529e-08 -410.32408 0 Loop time of 1.06818 on 1 procs for 816 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 = -410.323130537 -410.324080789 -410.324080789 Force two-norm initial, final = 0.47154 2.30425e-11 Force max component initial, final = 0.320588 1.3701e-11 Final line search alpha, max atom move = 1 1.3701e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92298 | 0.92298 | 0.92298 | 0.0 | 86.41 Neigh | 0.02431 | 0.02431 | 0.02431 | 0.0 | 2.28 Comm | 0.028957 | 0.028957 | 0.028957 | 0.0 | 2.71 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 0.09 Other | | 0.09079 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 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 : 1162633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162633 -410.36277 -410.36277 -119.5272 315.8203 -251.14036 -423.26154 -410.36277 0 1162700 -410.36388 -410.36388 0.28443058 -0.94740576 2.2350597 -0.43436225 -410.36388 0 1162800 -410.36389 -410.36389 0.030139593 -0.04199999 -0.078463094 0.21088186 -410.36389 0 1162900 -410.36389 -410.36389 0.23077782 0.22647456 0.41851547 0.04734343 -410.36389 0 1163000 -410.36389 -410.36389 -0.0076195669 -0.018960321 -0.014622234 0.010723854 -410.36389 0 1163100 -410.36389 -410.36389 0.0012949188 -0.0045095439 -0.0018433818 0.010237682 -410.36389 0 1163133 -410.36389 -410.36389 0.0070919974 0.019842327 0.012385772 -0.010952106 -410.36389 0 Loop time of 0.600908 on 1 procs for 500 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 = -410.362771098 -410.363887889 -410.363887889 Force two-norm initial, final = 0.516677 2.49787e-05 Force max component initial, final = 0.36246 1.69856e-05 Final line search alpha, max atom move = 1 1.69856e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51238 | 0.51238 | 0.51238 | 0.0 | 85.27 Neigh | 0.020867 | 0.020867 | 0.020867 | 0.0 | 3.47 Comm | 0.017037 | 0.017037 | 0.017037 | 0.0 | 2.84 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.09 Other | | 0.05 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22896 ave 22896 max 22896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22896 Ave neighs/atom = 197.379 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 : 1163133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163133 -410.39975 -410.39975 -117.10933 322.11321 -258.65941 -414.78179 -410.39975 0 1163200 -410.40077 -410.40077 -9.6384364 -10.038233 -27.291118 8.414042 -410.40077 0 1163300 -410.40078 -410.40078 -0.87272808 -0.11259961 -1.0861459 -1.4194388 -410.40078 0 1163400 -410.40078 -410.40078 0.027344514 0.014275171 0.01429049 0.053467882 -410.40078 0 1163500 -410.40078 -410.40078 0.060793704 0.095319394 0.066631811 0.020429908 -410.40078 0 1163600 -410.40078 -410.40078 -1.1083695e-05 0.00050234412 6.9091702e-05 -0.00060468691 -410.40078 0 1163700 -410.40078 -410.40078 0.00010160275 5.2214776e-05 2.8701443e-05 0.00022389203 -410.40078 0 1163774 -410.40078 -410.40078 5.0498282e-05 8.7810608e-05 3.8204368e-05 2.5479871e-05 -410.40078 0 Loop time of 1.2217 on 1 procs for 641 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.39975364 -410.400783649 -410.400783649 Force two-norm initial, final = 0.515448 1.11628e-07 Force max component initial, final = 0.355163 7.51602e-08 Final line search alpha, max atom move = 1 7.51602e-08 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.059 | 1.059 | 1.059 | 0.0 | 86.68 Neigh | 0.024389 | 0.024389 | 0.024389 | 0.0 | 2.00 Comm | 0.023056 | 0.023056 | 0.023056 | 0.0 | 1.89 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.01 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.06 Other | | 0.1144 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22700 ave 22700 max 22700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22700 Ave neighs/atom = 195.69 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 : 1163774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163774 -410.42902 -410.42902 -91.782717 337.76706 -276.86238 -336.25283 -410.42902 0 1163800 -410.42967 -410.42967 -3.1422691 -5.6313572 -6.1817231 2.3862732 -410.42967 0 1163900 -410.42971 -410.42971 1.9919247 1.2393183 4.0578592 0.67859659 -410.42971 0 1164000 -410.42972 -410.42972 1.2773944 2.537278 -0.57460412 1.8695094 -410.42972 0 1164100 -410.42972 -410.42972 -0.29987695 -0.41703089 -0.1408608 -0.34173916 -410.42972 0 1164200 -410.42972 -410.42972 -0.062827721 -0.069514297 -0.069235879 -0.049732985 -410.42972 0 1164300 -410.42972 -410.42972 -0.044942841 -0.03981441 -0.068320159 -0.026693953 -410.42972 0 1164400 -410.42972 -410.42972 -0.012628577 -0.016193979 -0.0087231773 -0.012968576 -410.42972 0 1164500 -410.42972 -410.42972 0.0094103039 0.0078844192 0.011089163 0.0092573298 -410.42972 0 1164600 -410.42972 -410.42972 -0.00015507611 2.1987545e-05 0.00081241809 -0.001299634 -410.42972 0 1164700 -410.42972 -410.42972 -2.5164902e-08 -8.5461715e-06 1.4033169e-05 -5.562492e-06 -410.42972 0 1164800 -410.42972 -410.42972 6.047708e-08 2.7533651e-07 8.2222582e-07 -9.1613109e-07 -410.42972 0 1164900 -410.42972 -410.42972 1.0873644e-08 -1.4226021e-08 2.9400589e-08 1.7446363e-08 -410.42972 0 1165000 -410.42972 -410.42972 -8.3881395e-10 -4.5814579e-10 2.4996773e-09 -4.5579734e-09 -410.42972 0 1165046 -410.42972 -410.42972 1.7339326e-09 7.0865829e-09 -3.7915161e-11 -1.8468698e-09 -410.42972 0 Loop time of 2.42223 on 1 procs for 1272 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.429021561 -410.429718293 -410.429718293 Force two-norm initial, final = 0.481511 6.34322e-12 Force max component initial, final = 0.289192 6.0651e-12 Final line search alpha, max atom move = 1 6.0651e-12 Iterations, force evaluations = 1272 2544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0551 | 2.0551 | 2.0551 | 0.0 | 84.84 Neigh | 0.029279 | 0.029279 | 0.029279 | 0.0 | 1.21 Comm | 0.09084 | 0.09084 | 0.09084 | 0.0 | 3.75 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.01 Modify | 0.0014756 | 0.0014756 | 0.0014756 | 0.0 | 0.06 Other | | 0.2452 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22665 ave 22665 max 22665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22665 Ave neighs/atom = 195.388 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 : 1165046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165046 -410.4448 -410.4448 -79.232182 272.08007 -309.39023 -200.38639 -410.4448 0 1165100 -410.44507 -410.44507 -11.317252 -16.492688 -6.1372801 -11.321787 -410.44507 0 1165200 -410.44508 -410.44508 0.62550233 0.50674866 0.77886477 0.59089356 -410.44508 0 1165300 -410.44508 -410.44508 0.26738806 0.41906585 0.3110447 0.072053622 -410.44508 0 1165400 -410.44508 -410.44508 0.17972139 0.31531707 0.099483062 0.12436403 -410.44508 0 1165500 -410.44508 -410.44508 0.00099306664 0.00060151661 0.001538955 0.00083872834 -410.44508 0 1165600 -410.44508 -410.44508 0.00094763231 0.0010214885 0.0015149837 0.00030642479 -410.44508 0 1165700 -410.44508 -410.44508 0.00026643475 -0.00031528732 0.00044130382 0.00067328775 -410.44508 0 1165800 -410.44508 -410.44508 0.00087730204 0.0006288883 0.00027430438 0.0017287134 -410.44508 0 1165900 -410.44508 -410.44508 2.5468028e-06 1.9855023e-06 2.949109e-06 2.7057971e-06 -410.44508 0 1165906 -410.44508 -410.44508 3.490699e-07 1.3413808e-06 -5.9933631e-07 3.0516516e-07 -410.44508 0 Loop time of 1.10213 on 1 procs for 860 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 = -410.444797426 -410.445078499 -410.445078499 Force two-norm initial, final = 0.396252 1.30566e-09 Force max component initial, final = 0.264877 1.14801e-09 Final line search alpha, max atom move = 1 1.14801e-09 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96522 | 0.96522 | 0.96522 | 0.0 | 87.58 Neigh | 0.009088 | 0.009088 | 0.009088 | 0.0 | 0.82 Comm | 0.02987 | 0.02987 | 0.02987 | 0.0 | 2.71 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.02 Modify | 0.0012555 | 0.0012555 | 0.0012555 | 0.0 | 0.11 Other | | 0.09647 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22660 ave 22660 max 22660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22660 Ave neighs/atom = 195.345 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165906 -410.44223 -410.44223 -4.4674297 277.94267 -313.56485 22.219898 -410.44223 0 1166000 -410.44233 -410.44233 -3.3759023 -4.35518 -5.7065463 -0.065980565 -410.44233 0 1166100 -410.44233 -410.44233 -2.2294684 -3.136426 -4.2995341 0.74755485 -410.44233 0 1166200 -410.44233 -410.44233 -2.6327922 -3.761126 -5.2401336 1.1028828 -410.44233 0 1166300 -410.44233 -410.44233 -1.8708535 -2.7857823 -3.9867276 1.1599496 -410.44233 0 1166400 -410.44233 -410.44233 -1.1340026 -1.6030836 -2.250219 0.45129466 -410.44233 0 1166500 -410.44233 -410.44233 -1.2052333 -1.6865628 -2.3606021 0.43146483 -410.44233 0 1166600 -410.44233 -410.44233 -1.2144227 -1.6879154 -2.3593201 0.4039675 -410.44233 0 1166700 -410.44233 -410.44233 -0.11973465 -0.10107492 -0.091848343 -0.1662807 -410.44233 0 1166800 -410.44233 -410.44233 -0.0021239873 0.08881839 -0.030798049 -0.064392303 -410.44233 0 1166900 -410.44233 -410.44233 0.0027420172 0.001148123 0.0043741104 0.0027038182 -410.44233 0 1167000 -410.44233 -410.44233 0.0020936123 0.002413584 0.0030677564 0.00079949639 -410.44233 0 1167026 -410.44233 -410.44233 -0.00022835374 -0.00076283515 -0.00087909805 0.00095687199 -410.44233 0 Loop time of 1.42602 on 1 procs for 1120 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 = -410.442230817 -410.442330382 -410.442330382 Force two-norm initial, final = 0.359928 1.29284e-06 Force max component initial, final = 0.268435 8.19138e-07 Final line search alpha, max atom move = 1 8.19138e-07 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2399 | 1.2399 | 1.2399 | 0.0 | 86.95 Neigh | 0.017151 | 0.017151 | 0.017151 | 0.0 | 1.20 Comm | 0.039807 | 0.039807 | 0.039807 | 0.0 | 2.79 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.02 Modify | 0.0012667 | 0.0012667 | 0.0012667 | 0.0 | 0.09 Other | | 0.1276 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22676 ave 22676 max 22676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22676 Ave neighs/atom = 195.483 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1167026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167026 -410.41746 -410.41746 77.859407 234.71159 -271.43851 270.30514 -410.41746 0 1167100 -410.41793 -410.41793 -5.3249376 -3.3356853 -5.096291 -7.5428364 -410.41793 0 1167200 -410.41793 -410.41793 -8.8449413 -6.1266534 -4.8660499 -15.542121 -410.41793 0 1167300 -410.41793 -410.41793 -0.61403119 -0.34841524 -0.19612824 -1.2975501 -410.41793 0 1167400 -410.41793 -410.41793 1.9652684 2.3109559 2.8341543 0.75069511 -410.41793 0 1167500 -410.41793 -410.41793 -0.029378839 0.22782899 0.019483389 -0.3354489 -410.41793 0 1167577 -410.41793 -410.41793 -0.040139871 -0.036026557 -0.046552649 -0.037840405 -410.41793 0 Loop time of 0.776876 on 1 procs for 551 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.417459424 -410.417934374 -410.417934374 Force two-norm initial, final = 0.393787 7.61895e-05 Force max component initial, final = 0.23237 3.98629e-05 Final line search alpha, max atom move = 1 3.98629e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6566 | 0.6566 | 0.6566 | 0.0 | 84.52 Neigh | 0.041823 | 0.041823 | 0.041823 | 0.0 | 5.38 Comm | 0.020522 | 0.020522 | 0.020522 | 0.0 | 2.64 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.08 Other | | 0.05723 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22740 ave 22740 max 22740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22740 Ave neighs/atom = 196.034 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 : 1167577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167577 -410.36928 -410.36928 147.0293 150.16127 -220.04402 510.97066 -410.36928 0 1167600 -410.37074 -410.37074 -18.69448 -30.957717 -82.446519 57.320797 -410.37074 0 1167700 -410.37083 -410.37083 2.0326437 -2.6447509 3.8273112 4.9153708 -410.37083 0 1167800 -410.37083 -410.37083 1.608489 9.1806749 -1.0038726 -3.3513352 -410.37083 0 1167900 -410.37084 -410.37084 -0.17612177 -0.046865001 -0.23598887 -0.24551142 -410.37084 0 1168000 -410.37084 -410.37084 0.053775622 0.058954542 0.038851812 0.063520511 -410.37084 0 1168015 -410.37084 -410.37084 -0.0055198315 -0.0212006 -0.012846187 0.017487292 -410.37084 0 Loop time of 1.04443 on 1 procs for 438 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.369284232 -410.370835907 -410.370835907 Force two-norm initial, final = 0.518399 3.74693e-05 Force max component initial, final = 0.437464 1.81519e-05 Final line search alpha, max atom move = 1 1.81519e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93553 | 0.93553 | 0.93553 | 0.0 | 89.57 Neigh | 0.021598 | 0.021598 | 0.021598 | 0.0 | 2.07 Comm | 0.043233 | 0.043233 | 0.043233 | 0.0 | 4.14 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.05 Other | | 0.04348 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168015 -410.30111 -410.30111 214.85149 76.602137 -167.71151 735.66385 -410.30111 0 1168100 -410.30417 -410.30417 2.3727065 11.59133 0.66450959 -5.13772 -410.30417 0 1168200 -410.30418 -410.30418 1.245752 0.61655486 -0.77375878 3.8944599 -410.30418 0 1168300 -410.30418 -410.30418 0.17455378 0.17556414 0.2217089 0.1263883 -410.30418 0 1168400 -410.30418 -410.30418 -0.19925042 -0.23750956 -0.37415887 0.013917182 -410.30418 0 1168500 -410.30418 -410.30418 -0.044378542 -0.027919055 -0.15684286 0.051626289 -410.30418 0 1168600 -410.30418 -410.30418 -0.00043445007 -0.0012347796 0.0019051989 -0.0019737696 -410.30418 0 1168700 -410.30418 -410.30418 0.00066658441 0.00068238426 0.0016377927 -0.00032042367 -410.30418 0 1168800 -410.30418 -410.30418 -1.0111735e-06 1.8237432e-05 -2.8988543e-05 7.7175905e-06 -410.30418 0 1168900 -410.30418 -410.30418 -2.5050793e-09 -5.2798964e-09 2.3837499e-11 -2.259179e-09 -410.30418 0 1168911 -410.30418 -410.30418 6.169546e-09 -1.3231807e-08 -2.6465295e-09 3.4386974e-08 -410.30418 0 Loop time of 1.54393 on 1 procs for 896 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.301108992 -410.304181518 -410.304181518 Force two-norm initial, final = 0.687871 3.24326e-11 Force max component initial, final = 0.629904 2.94393e-11 Final line search alpha, max atom move = 1 2.94393e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2817 | 1.2817 | 1.2817 | 0.0 | 83.01 Neigh | 0.10165 | 0.10165 | 0.10165 | 0.0 | 6.58 Comm | 0.035156 | 0.035156 | 0.035156 | 0.0 | 2.28 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.0011086 | 0.0011086 | 0.0011086 | 0.0 | 0.07 Other | | 0.1241 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22828 ave 22828 max 22828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22828 Ave neighs/atom = 196.793 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 : 1168911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168911 -410.22033 -410.22033 217.0262 -75.85457 -171.72005 898.65323 -410.22033 0 1169000 -410.22474 -410.22474 9.7271442 10.897821 -0.59203698 18.875648 -410.22474 0 1169100 -410.22475 -410.22475 2.7227461 3.1849832 4.437948 0.54530702 -410.22475 0 1169200 -410.22475 -410.22475 0.5938871 0.35825125 0.63538081 0.78802925 -410.22475 0 1169300 -410.22475 -410.22475 -0.069473379 -0.20443054 -0.029924376 0.025934776 -410.22475 0 1169400 -410.22475 -410.22475 -0.084635052 -0.092749963 -0.080969899 -0.080185295 -410.22475 0 1169500 -410.22475 -410.22475 -1.4608409e-05 0.00051012933 -0.00037923256 -0.000174722 -410.22475 0 1169600 -410.22475 -410.22475 6.8677606e-06 1.2247568e-05 7.8185927e-06 5.3712134e-07 -410.22475 0 1169700 -410.22475 -410.22475 -6.7056229e-10 -1.2413156e-08 1.530963e-08 -4.9081613e-09 -410.22475 0 1169800 -410.22475 -410.22475 2.6119656e-09 2.6978266e-09 3.5308866e-09 1.6071837e-09 -410.22475 0 1169802 -410.22475 -410.22475 -3.7865248e-09 5.6335831e-10 -1.3942364e-08 2.0194316e-09 -410.22475 0 Loop time of 1.41137 on 1 procs for 891 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.22033096 -410.224751928 -410.224751928 Force two-norm initial, final = 0.832257 1.22207e-11 Force max component initial, final = 0.769599 1.19435e-11 Final line search alpha, max atom move = 1 1.19435e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2194 | 1.2194 | 1.2194 | 0.0 | 86.40 Neigh | 0.042356 | 0.042356 | 0.042356 | 0.0 | 3.00 Comm | 0.034298 | 0.034298 | 0.034298 | 0.0 | 2.43 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.0010209 | 0.0010209 | 0.0010209 | 0.0 | 0.07 Other | | 0.1141 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22792 ave 22792 max 22792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22792 Ave neighs/atom = 196.483 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 : 1169802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169802 -410.1338 -410.1338 228.82166 -194.45689 -149.45642 1030.3783 -410.1338 0 1169900 -410.1392 -410.1392 -26.670278 -63.375918 12.898635 -29.533551 -410.1392 0 1170000 -410.13921 -410.13921 -0.17640599 -1.6666894 0.31493554 0.82253591 -410.13921 0 1170100 -410.13921 -410.13921 -1.0381823 -1.1653866 -2.3372319 0.38807174 -410.13921 0 1170200 -410.13921 -410.13921 -0.17432554 -0.21991933 -0.13664803 -0.16640925 -410.13921 0 1170300 -410.13921 -410.13921 -0.015771248 -0.021669678 0.0034595562 -0.029103622 -410.13921 0 1170400 -410.13921 -410.13921 0.0050815231 0.0032691357 0.0053511159 0.0066243177 -410.13921 0 1170500 -410.13921 -410.13921 0.00053088726 0.0010206217 0.000549859 2.218107e-05 -410.13921 0 1170600 -410.13921 -410.13921 -6.4224943e-07 -8.5150645e-07 -5.9033307e-07 -4.8490876e-07 -410.13921 0 1170700 -410.13921 -410.13921 -2.7282457e-09 -5.0469317e-10 -4.0107929e-09 -3.669251e-09 -410.13921 0 1170800 -410.13921 -410.13921 3.4677456e-11 2.4833724e-09 -2.7249386e-10 -2.1068461e-09 -410.13921 0 1170861 -410.13921 -410.13921 -3.747463e-10 -4.2977249e-10 -5.782578e-11 -6.3664063e-10 -410.13921 0 Loop time of 1.33271 on 1 procs for 1059 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.133801666 -410.139213724 -410.139213724 Force two-norm initial, final = 0.955942 1.31592e-12 Force max component initial, final = 0.882592 5.45209e-13 Final line search alpha, max atom move = 1 5.45209e-13 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1433 | 1.1433 | 1.1433 | 0.0 | 85.79 Neigh | 0.039991 | 0.039991 | 0.039991 | 0.0 | 3.00 Comm | 0.037207 | 0.037207 | 0.037207 | 0.0 | 2.79 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.02 Modify | 0.001169 | 0.001169 | 0.001169 | 0.0 | 0.09 Other | | 0.1108 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22784 ave 22784 max 22784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22784 Ave neighs/atom = 196.414 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 : 1170861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170861 -410.04649 -410.04649 214.09182 -304.16831 -123.7141 1070.1579 -410.04649 0 1170900 -410.05188 -410.05188 16.118716 -25.616464 32.492746 41.479866 -410.05188 0 1171000 -410.05204 -410.05204 12.249241 13.210678 17.722908 5.8141378 -410.05204 0 1171100 -410.05205 -410.05205 -3.7077841 -1.2738862 -1.2179172 -8.6315488 -410.05205 0 1171200 -410.05205 -410.05205 -1.0632358 -4.8187865 0.61227021 1.016809 -410.05205 0 1171300 -410.05205 -410.05205 0.15278775 0.5929131 0.014778527 -0.14932837 -410.05205 0 1171347 -410.05205 -410.05205 -0.00089780675 -0.0014311931 0.00099051455 -0.0022527417 -410.05205 0 Loop time of 0.723994 on 1 procs for 486 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 = -410.046487514 -410.052053989 -410.052053989 Force two-norm initial, final = 1.00732 4.90696e-06 Force max component initial, final = 0.916885 1.92961e-06 Final line search alpha, max atom move = 1 1.92961e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52691 | 0.52691 | 0.52691 | 0.0 | 72.78 Neigh | 0.11651 | 0.11651 | 0.11651 | 0.0 | 16.09 Comm | 0.025159 | 0.025159 | 0.025159 | 0.0 | 3.48 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.01 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.08 Other | | 0.05475 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22756 ave 22756 max 22756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22756 Ave neighs/atom = 196.172 Neighbor list builds = 202 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 : 1171347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171347 -409.96102 -409.96102 173.47796 -381.8427 -126.60634 1028.8829 -409.96102 0 1171400 -409.966 -409.966 -14.413442 -46.313416 -6.224073 9.2971636 -409.966 0 1171500 -409.9661 -409.9661 -2.5749002 -7.4697941 0.18682721 -0.44173371 -409.9661 0 1171600 -409.9661 -409.9661 0.73847228 -0.35595161 -1.8521284 4.4234969 -409.9661 0 1171700 -409.9661 -409.9661 0.10106618 0.51590706 0.0018709754 -0.21457949 -409.9661 0 1171800 -409.9661 -409.9661 0.011529374 0.0047634475 0.020017542 0.009807132 -409.9661 0 1171900 -409.9661 -409.9661 0.00042218114 0.00033650133 0.00051227666 0.00041776543 -409.9661 0 1172000 -409.9661 -409.9661 5.5044117e-05 7.8450094e-05 -0.00019697385 0.00028365611 -409.9661 0 1172100 -409.9661 -409.9661 -4.096591e-08 -1.1855992e-07 -4.9692916e-08 4.5355108e-08 -409.9661 0 1172200 -409.9661 -409.9661 7.0223621e-09 1.7637849e-08 -5.3408638e-09 8.7701009e-09 -409.9661 0 1172269 -409.9661 -409.9661 2.5986683e-09 2.2904929e-09 4.3608821e-09 1.14463e-09 -409.9661 0 Loop time of 1.2249 on 1 procs for 922 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.96102323 -409.966099682 -409.966099682 Force two-norm initial, final = 0.992269 4.44792e-12 Force max component initial, final = 0.881711 3.73765e-12 Final line search alpha, max atom move = 1 3.73765e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0393 | 1.0393 | 1.0393 | 0.0 | 84.85 Neigh | 0.050875 | 0.050875 | 0.050875 | 0.0 | 4.15 Comm | 0.034003 | 0.034003 | 0.034003 | 0.0 | 2.78 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00099277 | 0.00099277 | 0.00099277 | 0.0 | 0.08 Other | | 0.09948 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22768 ave 22768 max 22768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22768 Ave neighs/atom = 196.276 Neighbor list builds = 87 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172269 -409.98761 -409.98761 -45.201537 -15.455853 129.91716 -250.06592 -409.98761 0 1172300 -409.98789 -409.98789 -8.0055974 -14.095133 -1.5498298 -8.3718296 -409.98789 0 1172400 -409.98792 -409.98792 -0.36980939 -0.44652677 -0.41918746 -0.24371395 -409.98792 0 1172500 -409.98792 -409.98792 -0.1184387 -0.50126665 -0.053967053 0.19991761 -409.98792 0 1172600 -409.98792 -409.98792 -0.0032084823 -0.0060041116 -0.00053631967 -0.0030850156 -409.98792 0 1172700 -409.98792 -409.98792 7.2682374e-07 -2.6587311e-05 -4.2561674e-05 7.1329457e-05 -409.98792 0 1172768 -409.98792 -409.98792 -1.5057459e-07 -1.0732651e-07 -1.1073448e-07 -2.3366278e-07 -409.98792 0 Loop time of 0.709546 on 1 procs for 499 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.987607729 -409.98792033 -409.98792033 Force two-norm initial, final = 0.251798 2.50504e-10 Force max component initial, final = 0.214334 2.00287e-10 Final line search alpha, max atom move = 1 2.00287e-10 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61328 | 0.61328 | 0.61328 | 0.0 | 86.43 Neigh | 0.021924 | 0.021924 | 0.021924 | 0.0 | 3.09 Comm | 0.018161 | 0.018161 | 0.018161 | 0.0 | 2.56 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.02 Modify | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 0.14 Other | | 0.05508 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22772 ave 22772 max 22772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22772 Ave neighs/atom = 196.31 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 : 1172768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172768 -409.90454 -409.90454 145.11045 -404.74758 -107.54242 947.62136 -409.90454 0 1172800 -409.90851 -409.90851 18.933653 130.31804 19.092649 -92.609725 -409.90851 0 1172900 -409.90875 -409.90875 0.99250901 -2.9217172 3.2389837 2.6602605 -409.90875 0 1173000 -409.90875 -409.90875 0.43406787 0.64712506 0.78862282 -0.13354427 -409.90875 0 1173100 -409.90875 -409.90875 -0.1177627 0.061569048 -0.016110187 -0.39874695 -409.90875 0 1173200 -409.90875 -409.90875 -0.00016860722 -0.014041342 0.024061937 -0.010526417 -409.90875 0 1173300 -409.90875 -409.90875 0.0039284856 0.0063471253 0.0013506801 0.0040876513 -409.90875 0 1173400 -409.90875 -409.90875 0.00030111712 0.0012318781 -4.0636874e-05 -0.00028788985 -409.90875 0 1173500 -409.90875 -409.90875 1.0532027e-06 1.4308121e-05 8.3565924e-06 -1.9505106e-05 -409.90875 0 1173600 -409.90875 -409.90875 4.6361541e-09 -1.9297919e-08 -5.478462e-09 3.8684844e-08 -409.90875 0 1173700 -409.90875 -409.90875 2.0329561e-09 1.5281531e-09 5.6902549e-09 -1.1195396e-09 -409.90875 0 1173740 -409.90875 -409.90875 -9.5920846e-10 -3.8309814e-09 -2.1316256e-09 3.0849816e-09 -409.90875 0 Loop time of 1.26721 on 1 procs for 972 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 = -409.904537206 -409.908750323 -409.908750323 Force two-norm initial, final = 0.928261 4.72987e-12 Force max component initial, final = 0.812175 3.28485e-12 Final line search alpha, max atom move = 1 3.28485e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0902 | 1.0902 | 1.0902 | 0.0 | 86.03 Neigh | 0.034813 | 0.034813 | 0.034813 | 0.0 | 2.75 Comm | 0.035163 | 0.035163 | 0.035163 | 0.0 | 2.77 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.0010571 | 0.0010571 | 0.0010571 | 0.0 | 0.08 Other | | 0.1058 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22988 ave 22988 max 22988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22988 Ave neighs/atom = 198.172 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 : 1173740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173740 -409.83349 -409.83349 113.99534 -391.37263 -104.74021 838.09887 -409.83349 0 1173800 -409.83679 -409.83679 46.281837 40.483038 51.305056 47.057418 -409.83679 0 1173900 -409.83684 -409.83684 1.1731249 1.5084387 2.5030702 -0.49213415 -409.83684 0 1174000 -409.83684 -409.83684 0.0074494784 -0.25063754 -0.074713114 0.34769909 -409.83684 0 1174100 -409.83684 -409.83684 -0.061268649 -0.13487723 -0.0069277241 -0.04200099 -409.83684 0 1174200 -409.83684 -409.83684 -7.0699907e-05 -1.8804013e-05 -0.00048359489 0.00029029918 -409.83684 0 1174300 -409.83684 -409.83684 -3.1225349e-06 -3.3099314e-05 7.349945e-05 -4.976774e-05 -409.83684 0 1174344 -409.83684 -409.83684 -3.1105908e-06 -1.4766326e-06 -4.5477109e-06 -3.3074289e-06 -409.83684 0 Loop time of 0.773708 on 1 procs for 604 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.833492066 -409.836841003 -409.836841003 Force two-norm initial, final = 0.833958 5.14843e-09 Force max component initial, final = 0.71842 3.89872e-09 Final line search alpha, max atom move = 1 3.89872e-09 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64304 | 0.64304 | 0.64304 | 0.0 | 83.11 Neigh | 0.04216 | 0.04216 | 0.04216 | 0.0 | 5.45 Comm | 0.022893 | 0.022893 | 0.022893 | 0.0 | 2.96 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.09 Other | | 0.06482 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23000 ave 23000 max 23000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23000 Ave neighs/atom = 198.276 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 : 1174344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174344 -409.77199 -409.77199 84.236185 -350.61531 -100.31434 703.63821 -409.77199 0 1174400 -409.77438 -409.77438 1.8430075 3.482048 2.3408424 -0.29386792 -409.77438 0 1174500 -409.77442 -409.77442 -2.0051555 -2.9006836 -1.5574425 -1.5573404 -409.77442 0 1174600 -409.77442 -409.77442 -1.2990813 -2.0678558 -2.0268743 0.19748616 -409.77442 0 1174700 -409.77442 -409.77442 0.013986582 0.0385835 0.00629193 -0.0029156852 -409.77442 0 1174800 -409.77442 -409.77442 -0.0011541093 -0.0024486292 -0.0017675051 0.00075380627 -409.77442 0 1174876 -409.77442 -409.77442 -0.0010853776 -0.0027424232 -0.00039428625 -0.00011942331 -409.77442 0 Loop time of 0.666975 on 1 procs for 532 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 = -409.771990166 -409.774418719 -409.774418719 Force two-norm initial, final = 0.710512 2.39936e-06 Force max component initial, final = 0.603243 2.3519e-06 Final line search alpha, max atom move = 1 2.3519e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55953 | 0.55953 | 0.55953 | 0.0 | 83.89 Neigh | 0.030296 | 0.030296 | 0.030296 | 0.0 | 4.54 Comm | 0.019404 | 0.019404 | 0.019404 | 0.0 | 2.91 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.09 Other | | 0.05707 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22980 ave 22980 max 22980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22980 Ave neighs/atom = 198.103 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 : 1174876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174876 -409.72147 -409.72147 60.688714 -291.45006 -91.751845 565.26805 -409.72147 0 1174900 -409.72297 -409.72297 -12.980657 -8.475231 -8.6756742 -21.791065 -409.72297 0 1175000 -409.72307 -409.72307 1.0757237 0.46805656 1.7979762 0.96113845 -409.72307 0 1175100 -409.72307 -409.72307 -0.35732188 -1.0505772 -0.53038643 0.50899797 -409.72307 0 1175200 -409.72307 -409.72307 0.069914734 -0.22082531 -0.25381556 0.68438507 -409.72307 0 1175276 -409.72307 -409.72307 0.032311872 0.042426623 0.032186842 0.022322152 -409.72307 0 Loop time of 0.497258 on 1 procs for 400 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.721469605 -409.723067365 -409.723067365 Force two-norm initial, final = 0.576446 6.17969e-05 Force max component initial, final = 0.484672 3.63866e-05 Final line search alpha, max atom move = 1 3.63866e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4099 | 0.4099 | 0.4099 | 0.0 | 82.43 Neigh | 0.030319 | 0.030319 | 0.030319 | 0.0 | 6.10 Comm | 0.014937 | 0.014937 | 0.014937 | 0.0 | 3.00 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.08 Other | | 0.04159 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 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 : 1175276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175276 -409.68273 -409.68273 47.733109 -214.82848 -76.394858 434.42266 -409.68273 0 1175300 -409.68359 -409.68359 -12.112128 -11.842081 -9.7548133 -14.739489 -409.68359 0 1175400 -409.68366 -409.68366 0.6213144 0.59576817 0.89357881 0.37459622 -409.68366 0 1175500 -409.68366 -409.68366 -0.30189219 -0.2300474 -0.2906452 -0.38498395 -409.68366 0 1175600 -409.68366 -409.68366 -0.12748668 -0.012146277 0.030796222 -0.40110999 -409.68366 0 1175700 -409.68366 -409.68366 -0.037824518 -0.016292338 -0.057672734 -0.039508484 -409.68366 0 1175800 -409.68366 -409.68366 -0.00060234968 -0.0013163541 -0.0022152319 0.001724537 -409.68366 0 1175900 -409.68366 -409.68366 -3.8162546e-05 -1.9798267e-05 -4.5462996e-05 -4.9226376e-05 -409.68366 0 1176000 -409.68366 -409.68366 -7.9649261e-07 -4.0697707e-06 -4.051107e-06 5.7313999e-06 -409.68366 0 1176100 -409.68366 -409.68366 5.7256786e-08 4.4340189e-08 4.3670754e-08 8.3759416e-08 -409.68366 0 1176200 -409.68366 -409.68366 -6.4869603e-10 -3.3332995e-09 -7.2824751e-10 2.1154589e-09 -409.68366 0 1176300 -409.68366 -409.68366 -2.8182163e-09 -3.19502e-09 -4.9942266e-09 -2.6540239e-10 -409.68366 0 1176400 -409.68366 -409.68366 3.1661433e-09 -1.466129e-09 1.9387784e-09 9.0257805e-09 -409.68366 0 1176420 -409.68366 -409.68366 -4.4534211e-09 -6.2820475e-09 -3.4578365e-09 -3.6203793e-09 -409.68366 0 Loop time of 2.0834 on 1 procs for 1144 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.682726009 -409.68366386 -409.68366386 Force two-norm initial, final = 0.440296 7.0678e-12 Force max component initial, final = 0.372516 5.38784e-12 Final line search alpha, max atom move = 1 5.38784e-12 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8167 | 1.8167 | 1.8167 | 0.0 | 87.20 Neigh | 0.021061 | 0.021061 | 0.021061 | 0.0 | 1.01 Comm | 0.063096 | 0.063096 | 0.063096 | 0.0 | 3.03 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.0012164 | 0.0012164 | 0.0012164 | 0.0 | 0.06 Other | | 0.181 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 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 : 1176420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176420 -409.65629 -409.65629 32.360976 -135.41159 -62.687004 295.18152 -409.65629 0 1176500 -409.65672 -409.65672 -3.7265117 -1.3365094 -8.1507385 -1.6922873 -409.65672 0 1176600 -409.65672 -409.65672 0.19272397 -0.44295334 0.30816187 0.71296339 -409.65672 0 1176700 -409.65672 -409.65672 -0.087044511 -0.17845239 -0.24840752 0.16572637 -409.65672 0 1176800 -409.65672 -409.65672 -0.038009215 -0.029947197 -0.044484675 -0.039595773 -409.65672 0 1176900 -409.65672 -409.65672 -0.00061199266 -0.00067236984 -0.00040825148 -0.00075535666 -409.65672 0 1177000 -409.65672 -409.65672 -7.0196797e-06 4.561728e-05 5.6807392e-06 -7.2357058e-05 -409.65672 0 1177100 -409.65672 -409.65672 1.6243155e-06 1.6924521e-06 2.2121838e-06 9.6831053e-07 -409.65672 0 1177200 -409.65672 -409.65672 4.7683613e-08 4.7867849e-08 5.205487e-08 4.312812e-08 -409.65672 0 1177300 -409.65672 -409.65672 5.8914457e-09 9.7582609e-09 8.4443022e-09 -5.2822603e-10 -409.65672 0 1177360 -409.65672 -409.65672 -1.9896053e-10 2.0510856e-10 8.1525546e-11 -8.8351571e-10 -409.65672 0 Loop time of 1.59281 on 1 procs for 940 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.656286037 -409.656722272 -409.656722272 Force two-norm initial, final = 0.297132 1.53071e-12 Force max component initial, final = 0.253135 7.5761e-13 Final line search alpha, max atom move = 1 7.5761e-13 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3674 | 1.3674 | 1.3674 | 0.0 | 85.85 Neigh | 0.038388 | 0.038388 | 0.038388 | 0.0 | 2.41 Comm | 0.049598 | 0.049598 | 0.049598 | 0.0 | 3.11 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.0011053 | 0.0011053 | 0.0011053 | 0.0 | 0.07 Other | | 0.1361 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 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 : 1177360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177360 -409.64243 -409.64243 15.609475 -54.505453 -50.20603 151.53991 -409.64243 0 1177400 -409.64255 -409.64255 -1.1296263 -1.6318579 -0.30116887 -1.455852 -409.64255 0 1177500 -409.64255 -409.64255 -0.2428797 -0.34965308 -0.27249199 -0.10649403 -409.64255 0 1177600 -409.64255 -409.64255 -0.27323485 -0.1617233 -0.42230625 -0.235675 -409.64255 0 1177700 -409.64255 -409.64255 -0.0056466306 -0.012642661 -0.00017326617 -0.0041239647 -409.64255 0 1177800 -409.64255 -409.64255 0.00017610239 0.00027602359 0.000113569 0.00013871459 -409.64255 0 1177900 -409.64255 -409.64255 -5.4951444e-07 -3.139778e-06 -6.2950003e-07 2.1207347e-06 -409.64255 0 1178000 -409.64255 -409.64255 1.6773219e-08 4.8657462e-08 -2.2881243e-08 2.4543438e-08 -409.64255 0 1178055 -409.64255 -409.64255 -6.0097786e-09 3.1215997e-09 -1.0490366e-08 -1.0660569e-08 -409.64255 0 Loop time of 1.14289 on 1 procs for 695 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.642426468 -409.642548037 -409.642548037 Force two-norm initial, final = 0.152056 1.35523e-11 Force max component initial, final = 0.129961 9.14215e-12 Final line search alpha, max atom move = 1 9.14215e-12 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98534 | 0.98534 | 0.98534 | 0.0 | 86.22 Neigh | 0.0055931 | 0.0055931 | 0.0055931 | 0.0 | 0.49 Comm | 0.038335 | 0.038335 | 0.038335 | 0.0 | 3.35 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.07 Other | | 0.1127 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23008 ave 23008 max 23008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23008 Ave neighs/atom = 198.345 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 : 1178055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178055 -409.64129 -409.64129 -1.2648796 27.151773 -38.379296 7.4328843 -409.64129 0 1178100 -409.6413 -409.6413 0.86339677 -2.0118 3.9641249 0.63786535 -409.6413 0 1178200 -409.6413 -409.6413 -0.26998103 0.60874143 -0.55754986 -0.86113468 -409.6413 0 1178300 -409.6413 -409.6413 -0.18064887 -0.30740633 -0.17133596 -0.06320432 -409.6413 0 1178400 -409.6413 -409.6413 -0.049040162 -0.065598044 0.0048718524 -0.086394294 -409.6413 0 1178500 -409.6413 -409.6413 -0.00017377471 -0.00016639329 -0.00017766665 -0.00017726418 -409.6413 0 1178600 -409.6413 -409.6413 6.5322167e-08 3.4898809e-07 4.7490965e-07 -6.2793125e-07 -409.6413 0 1178700 -409.6413 -409.6413 -1.7091938e-08 2.9541193e-09 -4.8188904e-08 -6.041028e-09 -409.6413 0 1178725 -409.6413 -409.6413 9.2471402e-09 3.7724782e-09 -3.9062935e-08 6.3031877e-08 -409.6413 0 Loop time of 1.12597 on 1 procs for 670 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.641293781 -409.641301527 -409.641301527 Force two-norm initial, final = 0.0424466 6.72006e-11 Force max component initial, final = 0.0329149 5.40573e-11 Final line search alpha, max atom move = 1 5.40573e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97375 | 0.97375 | 0.97375 | 0.0 | 86.48 Neigh | 0.010913 | 0.010913 | 0.010913 | 0.0 | 0.97 Comm | 0.049455 | 0.049455 | 0.049455 | 0.0 | 4.39 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.07 Other | | 0.09091 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23000 ave 23000 max 23000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23000 Ave neighs/atom = 198.276 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 : 1178725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178725 -409.65293 -409.65293 -17.116827 109.01827 -26.665489 -133.70327 -409.65293 0 1178800 -409.65303 -409.65303 -0.23179418 -0.57605804 0.56275556 -0.68208007 -409.65303 0 1178900 -409.65303 -409.65303 -0.43076558 -0.6174992 -0.077248812 -0.59754873 -409.65303 0 1179000 -409.65303 -409.65303 -0.24279712 -0.42076449 0.075381465 -0.38300835 -409.65303 0 1179100 -409.65303 -409.65303 0.0012252478 -0.00074174217 0.0046964295 -0.00027894391 -409.65303 0 1179200 -409.65303 -409.65303 3.3867113e-07 -7.3269892e-07 1.1457089e-06 6.0300341e-07 -409.65303 0 1179299 -409.65303 -409.65303 -7.5823073e-09 -9.8294596e-09 -1.363022e-08 7.1275806e-10 -409.65303 0 Loop time of 0.789131 on 1 procs for 574 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.652931461 -409.653027713 -409.653027713 Force two-norm initial, final = 0.154983 1.60868e-11 Force max component initial, final = 0.114667 1.16898e-11 Final line search alpha, max atom move = 1 1.16898e-11 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67587 | 0.67587 | 0.67587 | 0.0 | 85.65 Neigh | 0.02532 | 0.02532 | 0.02532 | 0.0 | 3.21 Comm | 0.017777 | 0.017777 | 0.017777 | 0.0 | 2.25 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.07 Other | | 0.06949 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22984 ave 22984 max 22984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22984 Ave neighs/atom = 198.138 Neighbor list builds = 17 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179299 -409.67728 -409.67728 -30.829202 190.65791 -14.537699 -268.60781 -409.67728 0 1179300 -409.67732 -409.67732 54.126248 74.42836 23.050551 64.899833 -409.67732 0 1179400 -409.67766 -409.67766 -0.066587566 -1.6596207 -1.5665121 3.0263702 -409.67766 0 1179500 -409.67766 -409.67766 -0.27400972 -0.022352399 -0.31737081 -0.48230596 -409.67766 0 1179600 -409.67766 -409.67766 0.021461036 0.023552916 0.0075600152 0.033270176 -409.67766 0 1179700 -409.67766 -409.67766 -0.00099981296 -0.0014961991 -0.001605503 0.00010226325 -409.67766 0 1179738 -409.67766 -409.67766 -2.3811585e-06 -1.1677478e-06 -3.8347691e-06 -2.1409585e-06 -409.67766 0 Loop time of 0.502379 on 1 procs for 439 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 = -409.677280687 -409.677658665 -409.677658665 Force two-norm initial, final = 0.293751 5.6203e-09 Force max component initial, final = 0.230358 3.28872e-09 Final line search alpha, max atom move = 1 3.28872e-09 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4346 | 0.4346 | 0.4346 | 0.0 | 86.51 Neigh | 0.013207 | 0.013207 | 0.013207 | 0.0 | 2.63 Comm | 0.013864 | 0.013864 | 0.013864 | 0.0 | 2.76 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.09 Other | | 0.04016 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22980 ave 22980 max 22980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22980 Ave neighs/atom = 198.103 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 : 1179738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179738 -409.71416 -409.71416 -41.210275 271.69198 -1.4423764 -393.88043 -409.71416 0 1179800 -409.71497 -409.71497 -14.579709 -3.8047681 -8.0893279 -31.84503 -409.71497 0 1179900 -409.71498 -409.71498 -7.423125 -3.3909304 -2.5367911 -16.341653 -409.71498 0 1180000 -409.71499 -409.71499 -2.7153132 -0.78088605 -0.88841639 -6.4766373 -409.71499 0 1180100 -409.71499 -409.71499 -1.9804735 -0.36634032 -3.5399603 -2.0351201 -409.71499 0 1180200 -409.71499 -409.71499 -0.042901205 -0.013444519 -0.052134666 -0.06312443 -409.71499 0 1180300 -409.71499 -409.71499 -0.0027536458 -0.00092173688 -0.0089649104 0.0016257098 -409.71499 0 1180400 -409.71499 -409.71499 -9.2411716e-05 -0.00019306631 -1.6078557e-05 -6.8090283e-05 -409.71499 0 1180500 -409.71499 -409.71499 -2.5605913e-06 -2.5147515e-06 -2.6691149e-06 -2.4979076e-06 -409.71499 0 1180583 -409.71499 -409.71499 4.8053542e-09 8.1650132e-09 2.6769909e-10 5.9833501e-09 -409.71499 0 Loop time of 1.49843 on 1 procs for 845 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.714156688 -409.714989301 -409.714989301 Force two-norm initial, final = 0.426877 9.78152e-12 Force max component initial, final = 0.337776 7.00032e-12 Final line search alpha, max atom move = 1 7.00032e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2253 | 1.2253 | 1.2253 | 0.0 | 81.77 Neigh | 0.089211 | 0.089211 | 0.089211 | 0.0 | 5.95 Comm | 0.047395 | 0.047395 | 0.047395 | 0.0 | 3.16 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.06 Other | | 0.1355 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22968 ave 22968 max 22968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22968 Ave neighs/atom = 198 Neighbor list builds = 176 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 : 1180583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180583 -409.7632 -409.7632 -46.886628 351.765 13.243735 -505.66861 -409.7632 0 1180600 -409.76448 -409.76448 -9.4565154 -132.17071 -25.522629 129.32379 -409.76448 0 1180700 -409.76462 -409.76462 -12.033911 -9.765038 -17.954769 -8.3819263 -409.76462 0 1180800 -409.76462 -409.76462 0.80180979 0.56839396 -0.12625918 1.9632946 -409.76462 0 1180900 -409.76462 -409.76462 -1.6940089 -2.1832282 -2.0478841 -0.8509143 -409.76462 0 1181000 -409.76462 -409.76462 -0.013047898 -0.01244653 -0.011125574 -0.015571591 -409.76462 0 1181100 -409.76462 -409.76462 -0.00036686175 -0.00046559551 -0.00022672972 -0.00040826002 -409.76462 0 1181200 -409.76462 -409.76462 -3.2624905e-07 -3.0674953e-07 -3.0256506e-07 -3.6943255e-07 -409.76462 0 1181300 -409.76462 -409.76462 -2.5087985e-08 -1.1909342e-08 -1.1729365e-08 -5.1625248e-08 -409.76462 0 1181374 -409.76462 -409.76462 -9.7555888e-10 -8.4115215e-10 -2.8062169e-10 -1.8049028e-09 -409.76462 0 Loop time of 1.15716 on 1 procs for 791 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.763198323 -409.76462403 -409.76462403 Force two-norm initial, final = 0.550057 1.98552e-12 Force max component initial, final = 0.433612 1.54793e-12 Final line search alpha, max atom move = 1 1.54793e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91747 | 0.91747 | 0.91747 | 0.0 | 79.29 Neigh | 0.077331 | 0.077331 | 0.077331 | 0.0 | 6.68 Comm | 0.027324 | 0.027324 | 0.027324 | 0.0 | 2.36 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.07 Other | | 0.1341 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22972 ave 22972 max 22972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22972 Ave neighs/atom = 198.034 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181374 -409.8237 -409.8237 -63.206827 407.65232 26.903126 -624.17593 -409.8237 0 1181400 -409.82568 -409.82568 46.98049 43.907081 58.441678 38.592712 -409.82568 0 1181500 -409.82585 -409.82585 -12.856836 -8.6047508 5.0805917 -35.046348 -409.82585 0 1181600 -409.82586 -409.82586 -7.0170892 -5.6788593 -4.6247145 -10.747694 -409.82586 0 1181700 -409.82586 -409.82586 -0.23252812 0.097109435 -0.26421361 -0.53048018 -409.82586 0 1181800 -409.82586 -409.82586 0.2888883 0.30260111 0.45185074 0.11221305 -409.82586 0 1181900 -409.82586 -409.82586 0.0043519549 0.0020783846 0.0017800655 0.0091974145 -409.82586 0 1182000 -409.82586 -409.82586 0.00027188856 0.00019618377 0.00011357991 0.000505902 -409.82586 0 1182100 -409.82586 -409.82586 -1.7857377e-06 -9.6926022e-07 -2.5228655e-06 -1.8650874e-06 -409.82586 0 1182190 -409.82586 -409.82586 -1.8970349e-09 -3.4211222e-10 -9.2219224e-10 -4.4268001e-09 -409.82586 0 Loop time of 1.05126 on 1 procs for 816 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.823703965 -409.825864407 -409.825864407 Force two-norm initial, final = 0.666226 4.42442e-12 Force max component initial, final = 0.535186 3.79636e-12 Final line search alpha, max atom move = 1 3.79636e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79397 | 0.79397 | 0.79397 | 0.0 | 75.53 Neigh | 0.15583 | 0.15583 | 0.15583 | 0.0 | 14.82 Comm | 0.031502 | 0.031502 | 0.031502 | 0.0 | 3.00 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.07 Other | | 0.06909 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22976 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 198.069 Neighbor list builds = 244 Dangerous builds = 193 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182190 -409.89414 -409.89414 -91.595503 432.70092 39.889812 -747.37724 -409.89414 0 1182200 -409.89655 -409.89655 -308.39911 -597.26843 -121.73666 -206.19224 -409.89655 0 1182300 -409.89714 -409.89714 1.1393822 -1.5195256 4.2083746 0.72929755 -409.89714 0 1182400 -409.89715 -409.89715 -0.28092046 -0.99674604 0.090646314 0.063338357 -409.89715 0 1182500 -409.89715 -409.89715 -0.096352586 -0.029255479 -0.092981065 -0.16682121 -409.89715 0 1182600 -409.89715 -409.89715 -0.0072342075 -0.0023825593 -0.030969782 0.011649719 -409.89715 0 1182700 -409.89715 -409.89715 -1.9912805e-06 -3.0730546e-05 5.4356916e-06 1.9321013e-05 -409.89715 0 1182800 -409.89715 -409.89715 -1.6994434e-07 -1.6932074e-06 1.9511041e-06 -7.677298e-07 -409.89715 0 1182872 -409.89715 -409.89715 -7.339684e-09 4.7657234e-08 -3.1436982e-08 -3.8239304e-08 -409.89715 0 Loop time of 0.760101 on 1 procs for 682 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.894137144 -409.897148899 -409.897148899 Force two-norm initial, final = 0.772144 7.20245e-11 Force max component initial, final = 0.640756 4.08407e-11 Final line search alpha, max atom move = 1 4.08407e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65446 | 0.65446 | 0.65446 | 0.0 | 86.10 Neigh | 0.020968 | 0.020968 | 0.020968 | 0.0 | 2.76 Comm | 0.021637 | 0.021637 | 0.021637 | 0.0 | 2.85 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.09 Other | | 0.0622 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22772 ave 22772 max 22772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22772 Ave neighs/atom = 196.31 Neighbor list builds = 45 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 : 1182872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182872 -409.97241 -409.97241 -122.26555 431.27152 51.588588 -849.65678 -409.97241 0 1182900 -409.97603 -409.97603 41.161714 109.17337 23.212504 -8.9007378 -409.97603 0 1183000 -409.97625 -409.97625 -19.022975 -8.2985014 -27.2465 -21.523923 -409.97625 0 1183100 -409.97625 -409.97625 -0.06796986 -0.075370516 -0.017907534 -0.11063153 -409.97625 0 1183200 -409.97625 -409.97625 -0.0022806418 -0.0026130271 -0.0012773511 -0.0029515472 -409.97625 0 1183255 -409.97625 -409.97625 6.025245e-05 4.8751327e-05 4.2698325e-05 8.9307697e-05 -409.97625 0 Loop time of 0.46146 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 = energy tolerance Energy initial, next-to-last, final = -409.972405796 -409.976253881 -409.976253881 Force two-norm initial, final = 0.852766 8.7304e-07 Force max component initial, final = 0.728349 2.62309e-07 Final line search alpha, max atom move = 1 2.62309e-07 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37923 | 0.37923 | 0.37923 | 0.0 | 82.18 Neigh | 0.031599 | 0.031599 | 0.031599 | 0.0 | 6.85 Comm | 0.013687 | 0.013687 | 0.013687 | 0.0 | 2.97 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.09 Other | | 0.03645 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22757 ave 22757 max 22757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22757 Ave neighs/atom = 196.181 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 : 1183255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183255 -410.05581 -410.05581 -209.80911 301.14877 51.016065 -981.59217 -410.05581 0 1183300 -410.06031 -410.06031 7.3727466 -63.983203 190.5219 -104.42046 -410.06031 0 1183400 -410.06063 -410.06063 -2.9023926 -3.3664985 -17.777309 12.43663 -410.06063 0 1183500 -410.06063 -410.06063 -0.48607249 -0.1867613 -1.0363134 -0.23514278 -410.06063 0 1183600 -410.06063 -410.06063 -0.023196615 -0.021846557 -0.14407049 0.096327205 -410.06063 0 1183700 -410.06063 -410.06063 0.0019622335 0.0041116011 -0.010805648 0.012580747 -410.06063 0 1183800 -410.06063 -410.06063 -1.9309103e-05 -0.00085343393 0.00017554156 0.00061996506 -410.06063 0 1183900 -410.06063 -410.06063 -1.5923478e-07 1.7590592e-07 -1.7201621e-06 1.0665518e-06 -410.06063 0 1184000 -410.06063 -410.06063 1.1241262e-07 1.7309514e-07 7.2313079e-08 9.1829638e-08 -410.06063 0 1184100 -410.06063 -410.06063 1.3455123e-08 7.1974522e-09 1.5792317e-08 1.7375601e-08 -410.06063 0 1184148 -410.06063 -410.06063 -1.934384e-09 -6.2530405e-10 -4.3186503e-09 -8.5919757e-10 -410.06063 0 Loop time of 0.996965 on 1 procs for 893 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.055809328 -410.060632981 -410.060632981 Force two-norm initial, final = 0.919852 6.19289e-12 Force max component initial, final = 0.841316 3.70079e-12 Final line search alpha, max atom move = 1 3.70079e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84417 | 0.84417 | 0.84417 | 0.0 | 84.67 Neigh | 0.043763 | 0.043763 | 0.043763 | 0.0 | 4.39 Comm | 0.028821 | 0.028821 | 0.028821 | 0.0 | 2.89 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.09 Other | | 0.07918 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22768 ave 22768 max 22768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22768 Ave neighs/atom = 196.276 Neighbor list builds = 89 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 : 1184148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184148 -410.14158 -410.14158 -282.65851 162.06887 69.289913 -1079.3343 -410.14158 0 1184200 -410.14696 -410.14696 9.7751062 5.9099536 12.786933 10.628432 -410.14696 0 1184300 -410.14712 -410.14712 0.8591947 0.35527546 0.8868505 1.3354581 -410.14712 0 1184400 -410.14712 -410.14712 1.4571546 0.92293367 2.8331426 0.61538741 -410.14712 0 1184500 -410.14712 -410.14712 0.09609514 -0.39589663 -0.018517462 0.70269951 -410.14712 0 1184600 -410.14712 -410.14712 0.00076393514 0.027547296 -0.024249503 -0.0010059879 -410.14712 0 1184700 -410.14712 -410.14712 0.0095124825 0.010026791 0.037111443 -0.018600786 -410.14712 0 1184800 -410.14712 -410.14712 0.0011620403 0.0042702467 -0.006223664 0.0054395382 -410.14712 0 1184900 -410.14712 -410.14712 2.4487932e-09 1.6885302e-07 3.1099165e-07 -4.7249829e-07 -410.14712 0 1185000 -410.14712 -410.14712 1.6403696e-09 1.1087697e-09 1.5897679e-09 2.2225712e-09 -410.14712 0 1185032 -410.14712 -410.14712 3.9186564e-09 3.670288e-09 4.1497619e-09 3.9359193e-09 -410.14712 0 Loop time of 1.1076 on 1 procs for 884 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 = -410.141575847 -410.147116988 -410.147116988 Force two-norm initial, final = 0.977056 1.17135e-11 Force max component initial, final = 0.924878 3.55485e-12 Final line search alpha, max atom move = 1 3.55485e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94578 | 0.94578 | 0.94578 | 0.0 | 85.39 Neigh | 0.036874 | 0.036874 | 0.036874 | 0.0 | 3.33 Comm | 0.031115 | 0.031115 | 0.031115 | 0.0 | 2.81 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.09 Other | | 0.09267 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 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 : 1185032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185032 -410.22726 -410.22726 -338.03709 -2.5142549 95.698224 -1107.2952 -410.22726 0 1185100 -410.2328 -410.2328 -2.3463686 -51.322804 -6.2213921 50.50509 -410.2328 0 1185200 -410.23295 -410.23295 -1.3947828 -2.32373 1.1097289 -2.9703472 -410.23295 0 1185300 -410.23295 -410.23295 -1.4786338 -2.2885513 -0.7430404 -1.4043096 -410.23295 0 1185400 -410.23295 -410.23295 -0.96534152 -1.0465617 -0.63845865 -1.2110042 -410.23295 0 1185500 -410.23295 -410.23295 0.09720075 0.037091431 0.20948163 0.045029186 -410.23295 0 1185600 -410.23295 -410.23295 0.00011218577 0.0006424571 -9.6916124e-06 -0.00029620817 -410.23295 0 1185700 -410.23295 -410.23295 3.4932689e-06 2.9403916e-06 5.2084787e-06 2.3309365e-06 -410.23295 0 1185800 -410.23295 -410.23295 -2.2979331e-08 -2.1055606e-07 -1.1260992e-07 2.5422799e-07 -410.23295 0 1185854 -410.23295 -410.23295 7.4598139e-09 4.6479903e-09 1.0454704e-08 7.2767475e-09 -410.23295 0 Loop time of 0.991603 on 1 procs for 822 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 = -410.227258559 -410.232948245 -410.232948245 Force two-norm initial, final = 0.991244 1.27102e-11 Force max component initial, final = 0.94856 8.95245e-12 Final line search alpha, max atom move = 1 8.95245e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83984 | 0.83984 | 0.83984 | 0.0 | 84.70 Neigh | 0.040809 | 0.040809 | 0.040809 | 0.0 | 4.12 Comm | 0.02796 | 0.02796 | 0.02796 | 0.0 | 2.82 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 0.09 Other | | 0.08196 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 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 : 1185854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185854 -410.30891 -410.30891 -365.31781 -141.89517 84.783961 -1038.8422 -410.30891 0 1185900 -410.31366 -410.31366 -5.5643937 3.0210445 -38.330114 18.615889 -410.31366 0 1186000 -410.31382 -410.31382 3.5937776 -2.7699872 18.061278 -4.5099582 -410.31382 0 1186100 -410.31383 -410.31383 0.068244264 0.63752229 0.084892721 -0.51768222 -410.31383 0 1186200 -410.31383 -410.31383 0.11109058 0.076333942 -0.032193756 0.28913154 -410.31383 0 1186300 -410.31383 -410.31383 -0.089007968 -0.010489163 -0.23686515 -0.019669591 -410.31383 0 1186400 -410.31383 -410.31383 0.025648216 0.022502951 0.016736077 0.037705621 -410.31383 0 1186500 -410.31383 -410.31383 0.015866931 0.018646109 0.024854326 0.0041003562 -410.31383 0 1186600 -410.31383 -410.31383 -0.013209746 -0.00092806794 -0.044105152 0.0054039821 -410.31383 0 1186700 -410.31383 -410.31383 0.0018775864 0.016492028 0.00076634911 -0.011625618 -410.31383 0 1186800 -410.31383 -410.31383 0.00066077248 0.00045293626 0.0038353246 -0.0023059435 -410.31383 0 1186900 -410.31383 -410.31383 0.00046273359 -0.00038430223 0.0005667753 0.0012057277 -410.31383 0 1187000 -410.31383 -410.31383 -3.7848187e-05 -4.8897118e-05 -2.5213298e-05 -3.9434145e-05 -410.31383 0 1187076 -410.31383 -410.31383 5.9656209e-07 3.6110141e-06 -5.3212158e-07 -1.2892063e-06 -410.31383 0 Loop time of 1.43432 on 1 procs for 1222 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.308913029 -410.313827633 -410.313827633 Force two-norm initial, final = 0.936963 3.38344e-09 Force max component initial, final = 0.889624 3.09124e-09 Final line search alpha, max atom move = 1 3.09124e-09 Iterations, force evaluations = 1222 2444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2285 | 1.2285 | 1.2285 | 0.0 | 85.65 Neigh | 0.044837 | 0.044837 | 0.044837 | 0.0 | 3.13 Comm | 0.040413 | 0.040413 | 0.040413 | 0.0 | 2.82 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.02 Modify | 0.0012031 | 0.0012031 | 0.0012031 | 0.0 | 0.08 Other | | 0.1191 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22820 ave 22820 max 22820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22820 Ave neighs/atom = 196.724 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 : 1187076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187076 -410.37972 -410.37972 -328.78444 -248.43679 114.63597 -852.55252 -410.37972 0 1187100 -410.38283 -410.38283 43.884238 88.630601 20.7441 22.278013 -410.38283 0 1187200 -410.38305 -410.38305 -0.29228679 0.93898886 -0.6738412 -1.142008 -410.38305 0 1187300 -410.38305 -410.38305 0.513361 2.2128933 0.78520354 -1.4580138 -410.38305 0 1187400 -410.38305 -410.38305 0.088524812 0.30333912 -0.081237333 0.043472646 -410.38305 0 1187500 -410.38305 -410.38305 -0.001507118 0.0019462028 -0.0073613127 0.00089375607 -410.38305 0 1187600 -410.38305 -410.38305 -1.5399092e-05 -5.6982343e-05 -1.1571953e-05 2.235702e-05 -410.38305 0 1187612 -410.38305 -410.38305 -2.6100555e-06 -1.3783836e-06 5.8325242e-07 -7.0350353e-06 -410.38305 0 Loop time of 0.645247 on 1 procs for 536 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.379721858 -410.383048964 -410.383048964 Force two-norm initial, final = 0.79638 1.39504e-08 Force max component initial, final = 0.729863 6.0233e-09 Final line search alpha, max atom move = 1 6.0233e-09 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54102 | 0.54102 | 0.54102 | 0.0 | 83.85 Neigh | 0.032209 | 0.032209 | 0.032209 | 0.0 | 4.99 Comm | 0.018684 | 0.018684 | 0.018684 | 0.0 | 2.90 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.08 Other | | 0.05267 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22828 ave 22828 max 22828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22828 Ave neighs/atom = 196.793 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187612 -410.43096 -410.43096 -231.82814 -276.20495 173.32971 -592.60919 -410.43096 0 1187700 -410.43257 -410.43257 -0.91745213 15.715398 4.7731793 -23.240934 -410.43257 0 1187800 -410.43259 -410.43259 0.64893241 0.95109483 1.1234252 -0.12772277 -410.43259 0 1187900 -410.43259 -410.43259 -0.59951423 -1.0030066 0.2331572 -1.0286933 -410.43259 0 1188000 -410.43259 -410.43259 -0.084933263 -0.016113147 -0.15997823 -0.078708409 -410.43259 0 1188100 -410.43259 -410.43259 0.057146479 0.053601758 0.079067162 0.038770515 -410.43259 0 1188200 -410.43259 -410.43259 0.034176826 0.02856208 0.023703216 0.050265181 -410.43259 0 1188300 -410.43259 -410.43259 0.061491949 0.041950963 0.099320328 0.043204554 -410.43259 0 1188400 -410.43259 -410.43259 6.3198225e-05 0.0016979033 -0.005748 0.0042396914 -410.43259 0 1188500 -410.43259 -410.43259 0.0014297091 0.0019668156 0.0024422547 -0.00011994304 -410.43259 0 1188510 -410.43259 -410.43259 -0.0014722194 0.0051961358 -0.006229897 -0.003382897 -410.43259 0 Loop time of 1.22402 on 1 procs for 898 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 = -410.430962535 -410.432594174 -410.432594174 Force two-norm initial, final = 0.59852 7.71398e-06 Force max component initial, final = 0.507203 5.33019e-06 Final line search alpha, max atom move = 1 5.33019e-06 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98456 | 0.98456 | 0.98456 | 0.0 | 80.44 Neigh | 0.10552 | 0.10552 | 0.10552 | 0.0 | 8.62 Comm | 0.03589 | 0.03589 | 0.03589 | 0.0 | 2.93 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.02 Modify | 0.001018 | 0.001018 | 0.001018 | 0.0 | 0.08 Other | | 0.09679 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22840 ave 22840 max 22840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22840 Ave neighs/atom = 196.897 Neighbor list builds = 156 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 : 1188510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188510 -410.45748 -410.45748 -117.54993 -290.48503 233.57985 -295.74461 -410.45748 0 1188600 -410.45792 -410.45792 -3.6495565 -6.4888491 -1.4990308 -2.9607897 -410.45792 0 1188700 -410.45793 -410.45793 -0.8832058 -0.49723991 -0.88915897 -1.2632185 -410.45793 0 1188800 -410.45793 -410.45793 0.53510163 -0.29633788 2.7292557 -0.82761297 -410.45793 0 1188900 -410.45793 -410.45793 0.015379325 -0.0026291581 -0.0033851711 0.052152303 -410.45793 0 1189000 -410.45793 -410.45793 -0.024572182 -0.017249503 0.0065057347 -0.062972778 -410.45793 0 1189100 -410.45793 -410.45793 -0.0091264901 -0.012174197 -0.0041281758 -0.011077098 -410.45793 0 1189200 -410.45793 -410.45793 -0.013472322 -0.0035583566 -0.018756055 -0.018102555 -410.45793 0 1189254 -410.45793 -410.45793 -0.015387682 -0.015729814 -0.01568697 -0.014746261 -410.45793 0 Loop time of 1.31497 on 1 procs for 744 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.457476159 -410.457927238 -410.457927238 Force two-norm initial, final = 0.414308 2.44752e-05 Force max component initial, final = 0.253082 1.34621e-05 Final line search alpha, max atom move = 1 1.34621e-05 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1455 | 1.1455 | 1.1455 | 0.0 | 87.11 Neigh | 0.037557 | 0.037557 | 0.037557 | 0.0 | 2.86 Comm | 0.038683 | 0.038683 | 0.038683 | 0.0 | 2.94 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.07 Other | | 0.09224 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22844 ave 22844 max 22844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22844 Ave neighs/atom = 196.931 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189254 -410.45861 -410.45861 -4.2156642 -297.73708 284.69063 0.39944818 -410.45861 0 1189300 -410.45869 -410.45869 -10.917626 -11.688001 -17.49802 -3.5668577 -410.45869 0 1189400 -410.45869 -410.45869 -2.8981558 -3.4074884 -6.0216117 0.73463265 -410.45869 0 1189500 -410.45869 -410.45869 -3.1266027 -3.6200811 -6.3161777 0.55645064 -410.45869 0 1189600 -410.45869 -410.45869 -2.3268977 -2.7356373 -4.8650779 0.62002223 -410.45869 0 1189700 -410.45869 -410.45869 -0.60218132 -0.66796908 -1.1225017 -0.016073149 -410.45869 0 1189800 -410.45869 -410.45869 -0.73541943 -0.89151627 -1.6531573 0.33841529 -410.45869 0 1189900 -410.45869 -410.45869 -0.82736871 -0.99947171 -1.8508908 0.36825633 -410.45869 0 1190000 -410.45869 -410.45869 1.2185206 1.3505988 2.29543 0.0095329357 -410.45869 0 1190100 -410.45869 -410.45869 -0.014229917 -0.013018891 -0.01726965 -0.01240121 -410.45869 0 1190200 -410.45869 -410.45869 -0.0011284433 -0.0065945515 0.007972728 -0.0047635066 -410.45869 0 1190248 -410.45869 -410.45869 0.00015850874 0.001086594 -0.0011173313 0.00050626354 -410.45869 0 Loop time of 1.29546 on 1 procs for 994 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.458605571 -410.45869338 -410.45869338 Force two-norm initial, final = 0.353213 1.43442e-06 Force max component initial, final = 0.254768 9.55863e-07 Final line search alpha, max atom move = 1 9.55863e-07 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1067 | 1.1067 | 1.1067 | 0.0 | 85.43 Neigh | 0.0354 | 0.0354 | 0.0354 | 0.0 | 2.73 Comm | 0.046133 | 0.046133 | 0.046133 | 0.0 | 3.56 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.0011148 | 0.0011148 | 0.0011148 | 0.0 | 0.09 Other | | 0.1059 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22656 ave 22656 max 22656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22656 Ave neighs/atom = 195.31 Neighbor list builds = 64 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 : 1190248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190248 -410.43806 -410.43806 91.60467 -304.86862 321.49237 258.19026 -410.43806 0 1190300 -410.43847 -410.43847 2.3875149 -5.275512 -17.946549 30.384605 -410.43847 0 1190400 -410.43848 -410.43848 -0.90134988 -2.7690248 -0.061605113 0.12658023 -410.43848 0 1190500 -410.43848 -410.43848 -0.46736172 -0.86752696 -0.13349709 -0.40106112 -410.43848 0 1190600 -410.43848 -410.43848 -0.10962031 -0.18570344 -0.39653146 0.25337396 -410.43848 0 1190700 -410.43848 -410.43848 -0.014301221 -0.00025875025 -0.0137808 -0.028864113 -410.43848 0 1190800 -410.43848 -410.43848 -0.0004996701 -0.00065368894 -0.0024655618 0.0016202405 -410.43848 0 1190900 -410.43848 -410.43848 -0.00015107978 -0.00015750474 -5.0590058e-05 -0.00024514455 -410.43848 0 1191000 -410.43848 -410.43848 -2.7766696e-08 -1.292972e-08 -4.2526989e-08 -2.7843378e-08 -410.43848 0 1191100 -410.43848 -410.43848 -2.1079787e-08 -2.7704626e-08 -7.7096886e-08 4.1562151e-08 -410.43848 0 1191107 -410.43848 -410.43848 4.2574251e-09 3.1044033e-09 3.9572436e-12 9.6639148e-09 -410.43848 0 Loop time of 1.09791 on 1 procs for 859 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 = -410.438055273 -410.438479658 -410.438479658 Force two-norm initial, final = 0.44534 1.10809e-11 Force max component initial, final = 0.275088 8.26839e-12 Final line search alpha, max atom move = 1 8.26839e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95027 | 0.95027 | 0.95027 | 0.0 | 86.55 Neigh | 0.016198 | 0.016198 | 0.016198 | 0.0 | 1.48 Comm | 0.029065 | 0.029065 | 0.029065 | 0.0 | 2.65 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.08 Other | | 0.1013 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22656 ave 22656 max 22656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22656 Ave neighs/atom = 195.31 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 : 1191107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191107 -410.40153 -410.40153 132.55785 -385.57439 341.55299 441.69496 -410.40153 0 1191200 -410.40255 -410.40255 -1.6307062 3.0316197 -5.7445613 -2.1791768 -410.40255 0 1191300 -410.40255 -410.40255 -2.711933 -2.4065444 -1.2051524 -4.5241021 -410.40255 0 1191400 -410.40255 -410.40255 0.079301592 0.11402174 0.11777332 0.0061097206 -410.40255 0 1191500 -410.40255 -410.40255 0.0015307988 0.0023178841 -0.0017226893 0.0039972016 -410.40255 0 1191508 -410.40255 -410.40255 0.00017147721 0.00043248167 -0.00038825218 0.00047020214 -410.40255 0 Loop time of 0.549577 on 1 procs for 401 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.401531062 -410.402547563 -410.402547563 Force two-norm initial, final = 0.593273 1.79213e-06 Force max component initial, final = 0.377955 4.78846e-07 Final line search alpha, max atom move = 1 4.78846e-07 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47408 | 0.47408 | 0.47408 | 0.0 | 86.26 Neigh | 0.017639 | 0.017639 | 0.017639 | 0.0 | 3.21 Comm | 0.01315 | 0.01315 | 0.01315 | 0.0 | 2.39 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.07 Other | | 0.04422 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 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 : 1191508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191508 -410.35536 -410.35536 180.56117 -368.32925 347.08169 562.93107 -410.35536 0 1191600 -410.35685 -410.35685 1.9843213 2.4550912 -0.53683557 4.0347083 -410.35685 0 1191700 -410.35686 -410.35686 1.0545871 0.54724238 0.49461846 2.1219003 -410.35686 0 1191800 -410.35686 -410.35686 0.33630876 0.14937069 0.30068725 0.55886835 -410.35686 0 1191900 -410.35686 -410.35686 -0.043837432 -0.058181018 -0.040898394 -0.032432883 -410.35686 0 1192000 -410.35686 -410.35686 -0.00067515265 -0.00021717118 -0.0012274731 -0.00058081368 -410.35686 0 1192100 -410.35686 -410.35686 -5.4302513e-06 -3.3446533e-05 -5.7293603e-06 2.2885139e-05 -410.35686 0 1192200 -410.35686 -410.35686 -3.8785265e-06 -2.1767437e-06 -4.1106032e-06 -5.3482328e-06 -410.35686 0 1192300 -410.35686 -410.35686 3.3792676e-09 2.1540137e-09 2.8818532e-10 7.6956038e-09 -410.35686 0 1192344 -410.35686 -410.35686 3.0164862e-09 8.1470997e-09 -7.5878046e-09 8.4901635e-09 -410.35686 0 Loop time of 0.948946 on 1 procs for 836 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.355364558 -410.35686052 -410.35686052 Force two-norm initial, final = 0.665057 1.33411e-11 Force max component initial, final = 0.481738 7.2648e-12 Final line search alpha, max atom move = 1 7.2648e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81901 | 0.81901 | 0.81901 | 0.0 | 86.31 Neigh | 0.024644 | 0.024644 | 0.024644 | 0.0 | 2.60 Comm | 0.026662 | 0.026662 | 0.026662 | 0.0 | 2.81 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.09 Other | | 0.07765 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22868 ave 22868 max 22868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22868 Ave neighs/atom = 197.138 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 : 1192344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192344 -410.30617 -410.30617 217.39945 -306.97481 341.13429 618.03887 -410.30617 0 1192400 -410.30783 -410.30783 7.6089607 15.506195 18.070354 -10.749667 -410.30783 0 1192500 -410.30786 -410.30786 0.17718726 -0.29119402 1.1801632 -0.35740744 -410.30786 0 1192600 -410.30786 -410.30786 -0.10481939 -0.16136795 -0.056788319 -0.096301899 -410.30786 0 1192700 -410.30786 -410.30786 0.0077734723 0.10750121 -0.011377207 -0.072803585 -410.30786 0 1192800 -410.30786 -410.30786 -0.00024634643 -7.2990056e-05 -0.0001383459 -0.00052770335 -410.30786 0 1192900 -410.30786 -410.30786 1.9280227e-07 1.4685671e-06 1.6027315e-08 -9.0618764e-07 -410.30786 0 1193000 -410.30786 -410.30786 -7.6177373e-10 -3.9801183e-08 6.2829658e-09 3.1232897e-08 -410.30786 0 1193046 -410.30786 -410.30786 -3.9917124e-09 -2.7167451e-09 -5.4498823e-09 -3.8085096e-09 -410.30786 0 Loop time of 0.920278 on 1 procs for 702 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.306170817 -410.307856196 -410.307856196 Force two-norm initial, final = 0.678072 7.18836e-12 Force max component initial, final = 0.528963 4.66418e-12 Final line search alpha, max atom move = 1 4.66418e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79012 | 0.79012 | 0.79012 | 0.0 | 85.86 Neigh | 0.032352 | 0.032352 | 0.032352 | 0.0 | 3.52 Comm | 0.024332 | 0.024332 | 0.024332 | 0.0 | 2.64 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.08 Other | | 0.07258 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22852 ave 22852 max 22852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22852 Ave neighs/atom = 197 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 : 1193046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193046 -410.25938 -410.25938 238.66948 -226.71548 327.38777 615.33616 -410.25938 0 1193100 -410.26092 -410.26092 -5.1464326 -22.623891 2.1491058 5.0354875 -410.26092 0 1193200 -410.26096 -410.26096 -0.72963608 -0.10255058 -1.0326153 -1.0537423 -410.26096 0 1193300 -410.26096 -410.26096 -0.19932053 -0.051976907 0.079648655 -0.62563332 -410.26096 0 1193400 -410.26096 -410.26096 -0.078153139 -0.091147137 -0.078709621 -0.06460266 -410.26096 0 1193500 -410.26096 -410.26096 0.0042352922 0.0023297488 0.0064294824 0.0039466455 -410.26096 0 1193600 -410.26096 -410.26096 3.1123253e-06 1.3064296e-05 -1.5595541e-06 -2.1677664e-06 -410.26096 0 1193700 -410.26096 -410.26096 1.2823023e-07 1.1324771e-07 1.3407673e-07 1.3736623e-07 -410.26096 0 1193757 -410.26096 -410.26096 -5.9975261e-09 -7.0200746e-09 -7.9797918e-09 -2.9927117e-09 -410.26096 0 Loop time of 0.881199 on 1 procs for 711 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.259378451 -410.260960807 -410.260960807 Force two-norm initial, final = 0.646007 1.31924e-11 Force max component initial, final = 0.526731 6.83081e-12 Final line search alpha, max atom move = 1 6.83081e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76072 | 0.76072 | 0.76072 | 0.0 | 86.33 Neigh | 0.02615 | 0.02615 | 0.02615 | 0.0 | 2.97 Comm | 0.023711 | 0.023711 | 0.023711 | 0.0 | 2.69 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.08 Other | | 0.06975 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22856 ave 22856 max 22856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22856 Ave neighs/atom = 197.034 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 : 1193757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193757 -410.21936 -410.21936 222.31825 -177.22016 284.33531 559.83959 -410.21936 0 1193800 -410.22054 -410.22054 -6.3279595 3.1551945 -32.013434 9.8743609 -410.22054 0 1193900 -410.22059 -410.22059 -1.5039109 1.6238776 -2.7971459 -3.3384644 -410.22059 0 1194000 -410.22059 -410.22059 0.062169953 0.038253408 0.450138 -0.30188155 -410.22059 0 1194100 -410.22059 -410.22059 -0.011491499 0.0039031276 -0.03038165 -0.0079959751 -410.22059 0 1194191 -410.22059 -410.22059 5.382696e-06 5.1773238e-06 3.4712999e-06 7.4994643e-06 -410.22059 0 Loop time of 0.496596 on 1 procs for 434 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.219355286 -410.220591514 -410.220591514 Force two-norm initial, final = 0.574146 1.17754e-08 Force max component initial, final = 0.479313 6.42054e-09 Final line search alpha, max atom move = 1 6.42054e-09 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41525 | 0.41525 | 0.41525 | 0.0 | 83.62 Neigh | 0.026876 | 0.026876 | 0.026876 | 0.0 | 5.41 Comm | 0.014747 | 0.014747 | 0.014747 | 0.0 | 2.97 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.08 Other | | 0.03924 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22852 ave 22852 max 22852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22852 Ave neighs/atom = 197 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 : 1194191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194191 -410.18925 -410.18925 184.57103 -129.87724 213.84732 469.74301 -410.18925 0 1194200 -410.18979 -410.18979 42.318906 -32.03107 119.45686 39.530925 -410.18979 0 1194300 -410.19004 -410.19004 1.6500167 1.0677579 1.9573288 1.9249633 -410.19004 0 1194400 -410.19004 -410.19004 -0.071388688 0.43802151 -0.091464531 -0.56072304 -410.19004 0 1194500 -410.19004 -410.19004 -0.59861857 0.2279272 -0.12541131 -1.8983716 -410.19004 0 1194600 -410.19004 -410.19004 -0.047451579 0.070328588 -0.21450867 0.0018253468 -410.19004 0 1194700 -410.19004 -410.19004 -0.0095326171 -0.014468194 -0.0085485477 -0.0055811096 -410.19004 0 1194756 -410.19004 -410.19004 -0.032421066 -0.055016754 -0.012525402 -0.029721041 -410.19004 0 Loop time of 0.655715 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 = -410.189246586 -410.19003961 -410.19003961 Force two-norm initial, final = 0.46707 5.49886e-05 Force max component initial, final = 0.402249 4.71251e-05 Final line search alpha, max atom move = 1 4.71251e-05 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54985 | 0.54985 | 0.54985 | 0.0 | 83.85 Neigh | 0.034029 | 0.034029 | 0.034029 | 0.0 | 5.19 Comm | 0.019057 | 0.019057 | 0.019057 | 0.0 | 2.91 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.08 Other | | 0.05211 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22856 ave 22856 max 22856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22856 Ave neighs/atom = 197.034 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 : 1194756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194756 -410.17001 -410.17001 151.7718 -53.11989 165.73299 342.70231 -410.17001 0 1194800 -410.17039 -410.17039 -4.4758835 -9.4600877 10.17467 -14.142233 -410.17039 0 1194900 -410.1704 -410.1704 0.5869169 0.43289678 0.86975492 0.45809901 -410.1704 0 1195000 -410.1704 -410.1704 -0.08966758 -0.029948551 -0.12593233 -0.11312186 -410.1704 0 1195100 -410.1704 -410.1704 0.019204192 0.18694384 -0.14637597 0.017044715 -410.1704 0 1195200 -410.1704 -410.1704 0.029017088 0.0214614 0.033461221 0.032128642 -410.1704 0 1195279 -410.1704 -410.1704 -0.00047846949 -0.0005802448 -0.00026819216 -0.00058697152 -410.1704 0 Loop time of 0.606989 on 1 procs for 523 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.170013998 -410.170401965 -410.170401965 Force two-norm initial, final = 0.336229 7.72532e-07 Force max component initial, final = 0.293508 5.02713e-07 Final line search alpha, max atom move = 1 5.02713e-07 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51672 | 0.51672 | 0.51672 | 0.0 | 85.13 Neigh | 0.021997 | 0.021997 | 0.021997 | 0.0 | 3.62 Comm | 0.017488 | 0.017488 | 0.017488 | 0.0 | 2.88 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.09 Other | | 0.05015 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22848 ave 22848 max 22848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22848 Ave neighs/atom = 196.966 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 : 1195279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195279 -410.16193 -410.16193 89.060154 10.238721 93.694123 163.24762 -410.16193 0 1195300 -410.16201 -410.16201 -2.4237252 -1.2072656 3.6966308 -9.7605407 -410.16201 0 1195400 -410.16202 -410.16202 0.59209769 0.57118526 -0.15929519 1.364403 -410.16202 0 1195500 -410.16202 -410.16202 -0.54913903 -0.45371049 -0.72370822 -0.46999838 -410.16202 0 1195600 -410.16202 -410.16202 -0.20433658 -0.13767246 -0.30505271 -0.17028457 -410.16202 0 1195700 -410.16202 -410.16202 7.8520908e-06 2.2976854e-05 -6.4940399e-06 7.0734578e-06 -410.16202 0 1195800 -410.16202 -410.16202 -5.300149e-10 -1.0795505e-09 -3.9283108e-10 -1.1766312e-10 -410.16202 0 1195844 -410.16202 -410.16202 2.2339925e-09 1.4205714e-09 2.7987756e-09 2.4826304e-09 -410.16202 0 Loop time of 0.854397 on 1 procs for 565 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.161928256 -410.162021153 -410.162021153 Force two-norm initial, final = 0.164497 3.96544e-12 Force max component initial, final = 0.139832 2.39742e-12 Final line search alpha, max atom move = 1 2.39742e-12 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74186 | 0.74186 | 0.74186 | 0.0 | 86.83 Neigh | 0.02265 | 0.02265 | 0.02265 | 0.0 | 2.65 Comm | 0.017667 | 0.017667 | 0.017667 | 0.0 | 2.07 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.07 Other | | 0.07149 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22836 ave 22836 max 22836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22836 Ave neighs/atom = 196.862 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 : 1195844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195844 -410.16505 -410.16505 15.681113 77.596262 -25.911422 -4.6415021 -410.16505 0 1195900 -410.16507 -410.16507 0.85771708 -0.0042036673 1.7752036 0.80215127 -410.16507 0 1196000 -410.16507 -410.16507 -0.0055344871 -0.082382096 -0.14095777 0.20673641 -410.16507 0 1196100 -410.16507 -410.16507 -0.050115941 0.10490816 -0.120505 -0.13475098 -410.16507 0 1196188 -410.16507 -410.16507 -0.0019539461 -0.010469511 0.0024958563 0.0021118164 -410.16507 0 Loop time of 0.384885 on 1 procs for 344 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.165054804 -410.165069911 -410.165069911 Force two-norm initial, final = 0.072093 9.69568e-06 Force max component initial, final = 0.0664708 8.96807e-06 Final line search alpha, max atom move = 1 8.96807e-06 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33944 | 0.33944 | 0.33944 | 0.0 | 88.19 Neigh | 0.0020099 | 0.0020099 | 0.0020099 | 0.0 | 0.52 Comm | 0.010429 | 0.010429 | 0.010429 | 0.0 | 2.71 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.01 Modify | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.09 Other | | 0.0326 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22828 ave 22828 max 22828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22828 Ave neighs/atom = 196.793 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 : 1196188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196188 -410.17945 -410.17945 2.883982 181.71476 -63.631695 -109.43112 -410.17945 0 1196200 -410.17956 -410.17956 0.97834888 8.0019284 -11.395147 6.3282648 -410.17956 0 1196300 -410.17958 -410.17958 -0.12749276 4.2146493 -2.0626541 -2.5344734 -410.17958 0 1196400 -410.17958 -410.17958 0.036635222 0.19404811 -0.14410208 0.059959633 -410.17958 0 1196500 -410.17958 -410.17958 0.034297057 0.052220209 0.094428727 -0.043757765 -410.17958 0 1196600 -410.17958 -410.17958 -0.030679758 -0.049457426 -0.019847552 -0.022734297 -410.17958 0 1196700 -410.17958 -410.17958 -1.9157854e-05 -1.8693508e-05 0.00010173162 -0.00014051167 -410.17958 0 1196800 -410.17958 -410.17958 -3.1757718e-08 4.8258431e-08 -3.7415004e-08 -1.0611658e-07 -410.17958 0 1196900 -410.17958 -410.17958 6.1469056e-10 1.0535534e-09 1.7999773e-09 -1.009459e-09 -410.17958 0 1196989 -410.17958 -410.17958 1.5765529e-09 1.7909978e-09 2.7583366e-09 1.8032418e-10 -410.17958 0 Loop time of 0.964351 on 1 procs for 801 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.179450159 -410.179576634 -410.179576634 Force two-norm initial, final = 0.195296 3.37188e-12 Force max component initial, final = 0.155663 2.36302e-12 Final line search alpha, max atom move = 1 2.36302e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82713 | 0.82713 | 0.82713 | 0.0 | 85.77 Neigh | 0.019721 | 0.019721 | 0.019721 | 0.0 | 2.05 Comm | 0.025089 | 0.025089 | 0.025089 | 0.0 | 2.60 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.09 Other | | 0.09143 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22820 ave 22820 max 22820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22820 Ave neighs/atom = 196.724 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 : 1196989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196989 -410.20444 -410.20444 1.8287579 283.0395 -85.193472 -192.35976 -410.20444 0 1197000 -410.20475 -410.20475 2.4087283 -0.060996555 3.2270102 4.0601712 -410.20475 0 1197100 -410.20478 -410.20478 2.034645 0.91842702 -0.75734518 5.942853 -410.20478 0 1197200 -410.20478 -410.20478 0.41908486 0.58055496 0.63633974 0.040359888 -410.20478 0 1197300 -410.20478 -410.20478 0.11141545 0.12960503 -0.017114329 0.22175565 -410.20478 0 1197400 -410.20478 -410.20478 0.00077032036 0.00071095893 0.00048856214 0.00111144 -410.20478 0 1197500 -410.20478 -410.20478 3.2235651e-06 9.7986744e-06 -1.9881394e-06 1.8601605e-06 -410.20478 0 1197600 -410.20478 -410.20478 5.4466245e-07 3.9813502e-07 6.9907894e-07 5.3677339e-07 -410.20478 0 1197618 -410.20478 -410.20478 1.0458088e-07 1.3557532e-08 1.9835449e-07 1.018306e-07 -410.20478 0 Loop time of 0.82213 on 1 procs for 629 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.204442419 -410.204784975 -410.204784975 Force two-norm initial, final = 0.311267 2.51445e-10 Force max component initial, final = 0.242459 1.69929e-10 Final line search alpha, max atom move = 1 1.69929e-10 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70057 | 0.70057 | 0.70057 | 0.0 | 85.21 Neigh | 0.020729 | 0.020729 | 0.020729 | 0.0 | 2.52 Comm | 0.030234 | 0.030234 | 0.030234 | 0.0 | 3.68 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.08 Other | | 0.06977 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22840 ave 22840 max 22840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22840 Ave neighs/atom = 196.897 Neighbor list builds = 20 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 : 1197618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197618 -410.23885 -410.23885 -50.592745 302.34414 -155.18476 -298.93762 -410.23885 0 1197700 -410.23953 -410.23953 -1.63892 -3.4511252 2.9740287 -4.4396635 -410.23953 0 1197800 -410.23954 -410.23954 -0.60215223 -0.64086899 1.9388005 -3.1043882 -410.23954 0 1197900 -410.23954 -410.23954 -0.2518201 -0.22280744 -0.020434677 -0.51221819 -410.23954 0 1197996 -410.23954 -410.23954 -0.0079107479 -0.03260516 0.088756736 -0.079883819 -410.23954 0 Loop time of 0.445622 on 1 procs for 378 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.238849116 -410.239538506 -410.239538506 Force two-norm initial, final = 0.401469 0.00010646 Force max component initial, final = 0.258991 7.60354e-05 Final line search alpha, max atom move = 1 7.60354e-05 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37619 | 0.37619 | 0.37619 | 0.0 | 84.42 Neigh | 0.019283 | 0.019283 | 0.019283 | 0.0 | 4.33 Comm | 0.013064 | 0.013064 | 0.013064 | 0.0 | 2.93 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.01 Modify | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.08 Other | | 0.03668 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22856 ave 22856 max 22856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22856 Ave neighs/atom = 197.034 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 : 1197996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197996 -410.27952 -410.27952 -103.54082 295.69706 -213.07016 -393.24936 -410.27952 0 1198000 -410.27994 -410.27994 -654.35543 -599.63016 -482.10226 -881.33387 -410.27994 0 1198100 -410.28056 -410.28056 -1.269138 3.3515999 -0.25333697 -6.9056769 -410.28056 0 1198200 -410.28056 -410.28056 0.49222118 1.6561342 -0.11595465 -0.063516015 -410.28056 0 1198300 -410.28056 -410.28056 0.36493931 0.2298486 1.3138272 -0.44885788 -410.28056 0 1198400 -410.28056 -410.28056 0.013771308 -0.013751464 0.038450442 0.016614945 -410.28056 0 1198500 -410.28056 -410.28056 -0.039677398 0.013354702 -0.018842186 -0.11354471 -410.28056 0 1198600 -410.28056 -410.28056 0.0038604897 0.011069903 0.017948039 -0.017436473 -410.28056 0 1198700 -410.28056 -410.28056 2.0675271e-05 0.0048345186 -0.0030994361 -0.0016730567 -410.28056 0 1198800 -410.28056 -410.28056 -3.6026677e-05 -2.0196631e-05 -2.7376783e-05 -6.0506617e-05 -410.28056 0 1198900 -410.28056 -410.28056 4.2674223e-08 -3.4472506e-07 5.5565475e-07 -8.2907027e-08 -410.28056 0 1198905 -410.28056 -410.28056 -1.2141843e-07 -1.332695e-07 -9.4360134e-08 -1.3662566e-07 -410.28056 0 Loop time of 1.01979 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 = -410.27952143 -410.280563047 -410.280563047 Force two-norm initial, final = 0.476327 1.96554e-10 Force max component initial, final = 0.336841 1.17038e-10 Final line search alpha, max atom move = 1 1.17038e-10 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88084 | 0.88084 | 0.88084 | 0.0 | 86.37 Neigh | 0.023902 | 0.023902 | 0.023902 | 0.0 | 2.34 Comm | 0.0288 | 0.0288 | 0.0288 | 0.0 | 2.82 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.09 Other | | 0.08513 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22860 ave 22860 max 22860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22860 Ave neighs/atom = 197.069 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 : 1198905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198905 -410.3222 -410.3222 -135.10936 310.06534 -248.17978 -467.21365 -410.3222 0 1199000 -410.3235 -410.3235 8.6429428 4.7449058 12.08159 9.1023328 -410.3235 0 1199100 -410.32351 -410.32351 -0.45110864 -1.0827338 0.071250563 -0.34184271 -410.32351 0 1199200 -410.32351 -410.32351 -1.0190864 -0.97840756 -1.181604 -0.89724757 -410.32351 0 1199300 -410.32351 -410.32351 -0.014006306 -0.015866228 0.042059019 -0.068211709 -410.32351 0 1199400 -410.32351 -410.32351 -0.007514937 -0.011115972 -0.0062168226 -0.0052120164 -410.32351 0 1199422 -410.32351 -410.32351 -0.0080431737 -0.0018117775 -0.01538024 -0.0069375035 -410.32351 0 Loop time of 0.672938 on 1 procs for 517 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.322197526 -410.323508497 -410.323508497 Force two-norm initial, final = 0.542839 1.5219e-05 Force max component initial, final = 0.400157 1.31735e-05 Final line search alpha, max atom move = 1 1.31735e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57328 | 0.57328 | 0.57328 | 0.0 | 85.19 Neigh | 0.029766 | 0.029766 | 0.029766 | 0.0 | 4.42 Comm | 0.018062 | 0.018062 | 0.018062 | 0.0 | 2.68 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.08 Other | | 0.05117 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22860 ave 22860 max 22860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22860 Ave neighs/atom = 197.069 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 : 1199422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199422 -410.36323 -410.36323 -152.21169 308.64186 -272.74452 -492.53242 -410.36323 0 1199500 -410.36455 -410.36455 -5.7607638 -12.638375 -2.6490804 -1.9948361 -410.36455 0 1199600 -410.36455 -410.36455 -0.40051764 -0.91667309 -0.99840902 0.71352917 -410.36455 0 1199700 -410.36456 -410.36456 -0.34615648 -0.3725751 -0.34107498 -0.32481935 -410.36456 0 1199800 -410.36456 -410.36456 0.057547482 0.10769628 -0.15118427 0.21613043 -410.36456 0 1199900 -410.36456 -410.36456 0.025027942 0.0082775533 0.083156373 -0.016350102 -410.36456 0 1200000 -410.36456 -410.36456 0.0043402924 -0.00099956953 0.012624765 0.0013956817 -410.36456 0 1200100 -410.36456 -410.36456 0.0023646169 -0.0011959531 0.0052426201 0.0030471837 -410.36456 0 1200200 -410.36456 -410.36456 1.9061306e-05 7.690105e-05 2.8103266e-05 -4.7820399e-05 -410.36456 0 1200300 -410.36456 -410.36456 -2.4357038e-08 -2.5858918e-08 -2.0100376e-08 -2.7111819e-08 -410.36456 0 1200316 -410.36456 -410.36456 -9.7696147e-09 -4.5295777e-09 -1.5906805e-08 -8.8724619e-09 -410.36456 0 Loop time of 1.10979 on 1 procs for 894 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.363232034 -410.364555054 -410.364555054 Force two-norm initial, final = 0.56619 2.46306e-11 Force max component initial, final = 0.42179 1.3623e-11 Final line search alpha, max atom move = 1 1.3623e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95626 | 0.95626 | 0.95626 | 0.0 | 86.17 Neigh | 0.024678 | 0.024678 | 0.024678 | 0.0 | 2.22 Comm | 0.028412 | 0.028412 | 0.028412 | 0.0 | 2.56 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.08 Other | | 0.09937 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22664 ave 22664 max 22664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22664 Ave neighs/atom = 195.379 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 : 1200316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200316 -410.39783 -410.39783 -129.96488 320.2403 -281.87335 -428.26158 -410.39783 0 1200400 -410.39882 -410.39882 -10.433955 -2.4285311 -18.614811 -10.258522 -410.39882 0 1200500 -410.39883 -410.39883 0.5062631 0.23514554 0.52627368 0.75737009 -410.39883 0 1200600 -410.39883 -410.39883 -0.12624031 -0.41253949 0.094186661 -0.060368104 -410.39883 0 1200700 -410.39883 -410.39883 -0.021994361 -0.0055325759 -0.06558676 0.0051362532 -410.39883 0 1200800 -410.39883 -410.39883 1.9411221e-05 0.00035348164 -0.00064481108 0.0003495631 -410.39883 0 1200900 -410.39883 -410.39883 1.3790925e-05 -9.6092472e-06 2.0960893e-05 3.0021129e-05 -410.39883 0 1201000 -410.39883 -410.39883 4.3083854e-06 -6.7028328e-06 1.1288222e-05 8.339767e-06 -410.39883 0 1201100 -410.39883 -410.39883 -5.0780816e-08 -4.5428071e-08 -4.3157338e-08 -6.375704e-08 -410.39883 0 Loop time of 0.985548 on 1 procs for 784 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.397833115 -410.398826991 -410.398826991 Force two-norm initial, final = 0.530176 7.79182e-11 Force max component initial, final = 0.366705 5.45984e-11 Final line search alpha, max atom move = 1 5.45984e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83729 | 0.83729 | 0.83729 | 0.0 | 84.96 Neigh | 0.027112 | 0.027112 | 0.027112 | 0.0 | 2.75 Comm | 0.046431 | 0.046431 | 0.046431 | 0.0 | 4.71 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.08 Other | | 0.07378 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22649 ave 22649 max 22649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22649 Ave neighs/atom = 195.25 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201100 -410.42018 -410.42018 -89.106323 263.12831 -270.37092 -260.07636 -410.42018 0 1201200 -410.42062 -410.42062 -1.090852 0.57650606 -1.8577552 -1.9913067 -410.42062 0 1201300 -410.42062 -410.42062 -0.3669081 -0.28001726 -0.50610376 -0.31460327 -410.42062 0 1201400 -410.42062 -410.42062 -0.68616563 -0.912067 -0.81726746 -0.32916242 -410.42062 0 1201500 -410.42062 -410.42062 -0.18451349 -0.16446052 0.28308995 -0.6721699 -410.42062 0 1201600 -410.42062 -410.42062 0.14843223 -0.043980999 0.086314724 0.40296296 -410.42062 0 1201700 -410.42062 -410.42062 0.0020617872 0.00097322748 0.0038461821 0.0013659521 -410.42062 0 1201800 -410.42062 -410.42062 0.00083139236 0.0011889098 0.00010846132 0.0011968059 -410.42062 0 1201900 -410.42062 -410.42062 2.0386506e-06 5.5548477e-06 -2.9191464e-06 3.4802503e-06 -410.42062 0 1202000 -410.42062 -410.42062 -1.9604202e-08 -1.7064022e-08 -8.802737e-09 -3.2945847e-08 -410.42062 0 1202100 -410.42062 -410.42062 -1.8487976e-09 -3.4481833e-09 -3.9485984e-10 -1.7033497e-09 -410.42062 0 1202110 -410.42062 -410.42062 -1.3671292e-09 -1.8855536e-09 -4.234381e-10 -1.7923959e-09 -410.42062 0 Loop time of 1.26462 on 1 procs for 1010 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.420180769 -410.420624278 -410.420624278 Force two-norm initial, final = 0.399659 2.81419e-12 Force max component initial, final = 0.231487 1.61385e-12 Final line search alpha, max atom move = 1 1.61385e-12 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0988 | 1.0988 | 1.0988 | 0.0 | 86.89 Neigh | 0.0095401 | 0.0095401 | 0.0095401 | 0.0 | 0.75 Comm | 0.051705 | 0.051705 | 0.051705 | 0.0 | 4.09 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.0010474 | 0.0010474 | 0.0010474 | 0.0 | 0.08 Other | | 0.1033 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22652 ave 22652 max 22652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22652 Ave neighs/atom = 195.276 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 : 1202110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202110 -410.42504 -410.42504 -8.0172969 274.56988 -264.53378 -34.08799 -410.42504 0 1202200 -410.42513 -410.42513 -1.7039151 -1.1696668 -0.70180169 -3.2402769 -410.42513 0 1202300 -410.42513 -410.42513 -1.2210753 -0.80455354 -0.46313487 -2.3955376 -410.42513 0 1202400 -410.42513 -410.42513 -2.2163919 -1.474534 -0.87239892 -4.3022427 -410.42513 0 1202500 -410.42513 -410.42513 0.84784633 1.2426258 2.0122974 -0.71138414 -410.42513 0 1202600 -410.42513 -410.42513 0.16279014 0.21184259 0.32222677 -0.045698925 -410.42513 0 1202700 -410.42513 -410.42513 0.4745555 0.61147907 0.92624445 -0.114057 -410.42513 0 1202800 -410.42513 -410.42513 -0.25582767 -0.19637572 -0.37326783 -0.19783946 -410.42513 0 1202900 -410.42513 -410.42513 -0.0012424842 -0.00088353804 -0.0013932346 -0.00145068 -410.42513 0 1203000 -410.42513 -410.42513 -1.9875159e-05 -3.3080117e-05 3.573877e-05 -6.2284131e-05 -410.42513 0 1203100 -410.42513 -410.42513 -6.0717203e-07 -5.8290069e-07 -6.8223642e-07 -5.5637897e-07 -410.42513 0 1203200 -410.42513 -410.42513 -1.4726041e-07 -7.3213263e-08 -2.2242808e-07 -1.4613987e-07 -410.42513 0 1203260 -410.42513 -410.42513 2.1434069e-08 8.1964893e-09 2.6304573e-08 2.9801146e-08 -410.42513 0 Loop time of 1.46305 on 1 procs for 1150 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.42504361 -410.425131792 -410.425131792 Force two-norm initial, final = 0.328621 3.70435e-11 Force max component initial, final = 0.235066 2.5514e-11 Final line search alpha, max atom move = 1 2.5514e-11 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2717 | 1.2717 | 1.2717 | 0.0 | 86.92 Neigh | 0.02058 | 0.02058 | 0.02058 | 0.0 | 1.41 Comm | 0.036878 | 0.036878 | 0.036878 | 0.0 | 2.52 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.02 Modify | 0.001205 | 0.001205 | 0.001205 | 0.0 | 0.08 Other | | 0.1325 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22652 ave 22652 max 22652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22652 Ave neighs/atom = 195.276 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 : 1203260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203260 -410.408 -410.408 45.129636 214.20182 -249.74618 170.93327 -410.408 0 1203300 -410.40822 -410.40822 -4.6987139 -3.9532908 -3.8283282 -6.3145226 -410.40822 0 1203400 -410.40823 -410.40823 -1.507969 -1.0464362 -0.87211394 -2.6053568 -410.40823 0 1203500 -410.40823 -410.40823 -2.6923549 -1.7738278 -1.3841147 -4.9191223 -410.40823 0 1203600 -410.40823 -410.40823 2.6125704 3.8141531 2.130668 1.8928901 -410.40823 0 1203700 -410.40823 -410.40823 -0.0070380757 -0.0065119298 -0.020876333 0.006274036 -410.40823 0 1203789 -410.40823 -410.40823 0.00065832201 0.00087768923 -0.00044839215 0.001545669 -410.40823 0 Loop time of 0.732988 on 1 procs for 529 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.408001006 -410.408229425 -410.408229425 Force two-norm initial, final = 0.322669 4.10948e-06 Force max component initial, final = 0.213814 1.32326e-06 Final line search alpha, max atom move = 1 1.32326e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61048 | 0.61048 | 0.61048 | 0.0 | 83.29 Neigh | 0.032366 | 0.032366 | 0.032366 | 0.0 | 4.42 Comm | 0.027754 | 0.027754 | 0.027754 | 0.0 | 3.79 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.07 Other | | 0.06173 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22752 ave 22752 max 22752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22752 Ave neighs/atom = 196.138 Neighbor list builds = 68 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 : 1203789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203789 -410.36737 -410.36737 100.23487 115.72197 -207.45166 392.4343 -410.36737 0 1203800 -410.36826 -410.36826 -29.477517 -9.5223158 -32.52974 -46.380496 -410.36826 0 1203900 -410.36839 -410.36839 -0.90204198 2.9694149 -4.4792033 -1.1963376 -410.36839 0 1204000 -410.36839 -410.36839 -0.77438008 -0.15706859 -1.6045421 -0.56152955 -410.36839 0 1204100 -410.36839 -410.36839 0.055927855 0.31207458 -0.12356479 -0.020726225 -410.36839 0 1204200 -410.36839 -410.36839 -0.004150909 0.0079994902 -0.01654041 -0.0039118075 -410.36839 0 1204300 -410.36839 -410.36839 -0.0022905075 -0.0026237421 -0.0024809492 -0.0017668313 -410.36839 0 1204400 -410.36839 -410.36839 -7.2289778e-06 -2.0729716e-05 -3.3967966e-05 3.3010748e-05 -410.36839 0 1204500 -410.36839 -410.36839 -2.3301953e-07 -3.1162094e-07 -1.3168055e-07 -2.5575711e-07 -410.36839 0 1204600 -410.36839 -410.36839 1.7121163e-09 -8.9107187e-09 2.24417e-08 -8.3946322e-09 -410.36839 0 1204700 -410.36839 -410.36839 3.035673e-09 3.5696849e-09 -4.6607266e-10 6.0034068e-09 -410.36839 0 1204708 -410.36839 -410.36839 -4.9725305e-09 7.5525674e-10 -6.7765953e-09 -8.8962531e-09 -410.36839 0 Loop time of 1.03346 on 1 procs for 919 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.367368368 -410.368386759 -410.368386759 Force two-norm initial, final = 0.413988 1.02414e-11 Force max component initial, final = 0.335992 7.61596e-12 Final line search alpha, max atom move = 1 7.61596e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88858 | 0.88858 | 0.88858 | 0.0 | 85.98 Neigh | 0.026058 | 0.026058 | 0.026058 | 0.0 | 2.52 Comm | 0.029462 | 0.029462 | 0.029462 | 0.0 | 2.85 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.02 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.09 Other | | 0.08817 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22816 ave 22816 max 22816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22816 Ave neighs/atom = 196.69 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 : 1204708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204708 -410.30584 -410.30584 165.86218 35.005094 -163.85038 626.43183 -410.30584 0 1204800 -410.3082 -410.3082 -0.19130469 0.88366213 -5.3027452 3.845169 -410.3082 0 1204900 -410.30821 -410.30821 -3.1675458 -7.3619606 -4.4064017 2.2657249 -410.30821 0 1205000 -410.30821 -410.30821 -0.20243617 0.31776657 -1.2389936 0.31391849 -410.30821 0 1205100 -410.30821 -410.30821 0.17836949 0.15388297 0.21699416 0.16423135 -410.30821 0 1205200 -410.30821 -410.30821 0.0093981368 0.012966108 0.014354607 0.00087369507 -410.30821 0 1205248 -410.30821 -410.30821 0.0061886337 0.001906582 0.011032498 0.0056268214 -410.30821 0 Loop time of 0.647918 on 1 procs for 540 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.305838435 -410.30820679 -410.30820679 Force two-norm initial, final = 0.590331 1.8994e-05 Force max component initial, final = 0.536375 9.44872e-06 Final line search alpha, max atom move = 1 9.44872e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54211 | 0.54211 | 0.54211 | 0.0 | 83.67 Neigh | 0.027818 | 0.027818 | 0.027818 | 0.0 | 4.29 Comm | 0.025812 | 0.025812 | 0.025812 | 0.0 | 3.98 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.08 Other | | 0.05158 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205248 -410.23069 -410.23069 202.0286 -89.586782 -128.98265 824.65524 -410.23069 0 1205300 -410.23442 -410.23442 -20.756802 -13.214064 -20.454556 -28.601787 -410.23442 0 1205400 -410.23449 -410.23449 1.6053072 1.6761882 1.2832698 1.8564636 -410.23449 0 1205500 -410.23449 -410.23449 0.57307888 0.51533713 0.17321002 1.0306895 -410.23449 0 1205600 -410.23449 -410.23449 -0.20645262 -0.74853873 0.56858183 -0.43940096 -410.23449 0 1205700 -410.23449 -410.23449 0.53553339 0.55093911 0.29427575 0.76138532 -410.23449 0 1205800 -410.23449 -410.23449 -0.27044922 0.0135139 -0.44110677 -0.38375478 -410.23449 0 1205900 -410.23449 -410.23449 -0.16337239 -0.24606612 -0.25908226 0.015031216 -410.23449 0 1206000 -410.23449 -410.23449 -0.079139042 -0.099134435 -0.084940987 -0.053341705 -410.23449 0 1206100 -410.23449 -410.23449 -0.053818847 -0.047427578 -0.04741834 -0.066610624 -410.23449 0 1206200 -410.23449 -410.23449 0.0004096761 0.00040763171 0.00039604566 0.00042535094 -410.23449 0 1206218 -410.23449 -410.23449 2.8643121e-05 8.8055656e-05 5.359775e-05 -5.5724043e-05 -410.23449 0 Loop time of 1.2367 on 1 procs for 970 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.230689353 -410.234491831 -410.234491831 Force two-norm initial, final = 0.762309 1.34353e-07 Force max component initial, final = 0.706202 7.54317e-08 Final line search alpha, max atom move = 1 7.54317e-08 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0641 | 1.0641 | 1.0641 | 0.0 | 86.05 Neigh | 0.027327 | 0.027327 | 0.027327 | 0.0 | 2.21 Comm | 0.032714 | 0.032714 | 0.032714 | 0.0 | 2.65 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00097489 | 0.00097489 | 0.00097489 | 0.0 | 0.08 Other | | 0.1114 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 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 : 1206218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206218 -410.14846 -410.14846 212.69111 -206.43593 -126.62757 971.13683 -410.14846 0 1206300 -410.15332 -410.15332 2.2056387 0.54665203 -2.3089507 8.3792149 -410.15332 0 1206400 -410.15333 -410.15333 -4.0708069 -3.9870078 -2.9304293 -5.2949838 -410.15333 0 1206500 -410.15333 -410.15333 -0.60468969 -0.43887138 -0.90515952 -0.47003817 -410.15333 0 1206600 -410.15333 -410.15333 -0.076324659 -0.044201799 -0.057100258 -0.12767192 -410.15333 0 1206700 -410.15333 -410.15333 0.039318045 0.048317315 0.074593302 -0.0049564825 -410.15333 0 1206800 -410.15333 -410.15333 -0.0046468379 -0.0024885545 -0.0070773976 -0.0043745616 -410.15333 0 1206900 -410.15333 -410.15333 -0.00028748188 -0.00018422253 -0.00027556407 -0.00040265903 -410.15333 0 1207000 -410.15333 -410.15333 5.5594681e-07 7.3300863e-07 2.9190616e-07 6.4292562e-07 -410.15333 0 1207100 -410.15333 -410.15333 -2.9603285e-09 5.5719925e-10 -3.5623713e-09 -5.8758135e-09 -410.15333 0 1207119 -410.15333 -410.15333 2.078278e-08 2.3602083e-08 3.4614173e-08 4.1320845e-09 -410.15333 0 Loop time of 1.01061 on 1 procs for 901 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.148456047 -410.153327972 -410.153327972 Force two-norm initial, final = 0.903594 3.63701e-11 Force max component initial, final = 0.831805 2.96551e-11 Final line search alpha, max atom move = 1 2.96551e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86729 | 0.86729 | 0.86729 | 0.0 | 85.82 Neigh | 0.02825 | 0.02825 | 0.02825 | 0.0 | 2.80 Comm | 0.028749 | 0.028749 | 0.028749 | 0.0 | 2.84 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.02 Modify | 0.00099635 | 0.00099635 | 0.00099635 | 0.0 | 0.10 Other | | 0.0851 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22760 ave 22760 max 22760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22760 Ave neighs/atom = 196.207 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207119 -410.06421 -410.06421 227.64422 -282.15862 -91.263215 1056.3545 -410.06421 0 1207200 -410.06949 -410.06949 -10.765716 -16.870882 -11.236925 -4.1893405 -410.06949 0 1207300 -410.06953 -410.06953 0.88295416 6.0897221 -0.99253211 -2.4483275 -410.06953 0 1207400 -410.06953 -410.06953 -0.42102334 -0.016347489 -1.488457 0.24173443 -410.06953 0 1207500 -410.06953 -410.06953 0.15257268 0.24635195 0.068101899 0.14326417 -410.06953 0 1207600 -410.06953 -410.06953 0.0024735462 0.0032098764 0.0046306472 -0.00041988503 -410.06953 0 1207700 -410.06953 -410.06953 0.00086539395 0.00028414234 0.0041062326 -0.0017941931 -410.06953 0 1207800 -410.06953 -410.06953 4.5878979e-05 -1.9745087e-05 3.4790469e-05 0.00012259155 -410.06953 0 1207900 -410.06953 -410.06953 -2.5947406e-08 2.311917e-07 -3.849709e-07 7.5936983e-08 -410.06953 0 1207930 -410.06953 -410.06953 4.464976e-07 6.2184515e-07 2.1352235e-07 5.0412531e-07 -410.06953 0 Loop time of 0.916169 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 = -410.064209668 -410.06953007 -410.06953007 Force two-norm initial, final = 0.986402 7.11512e-10 Force max component initial, final = 0.904998 5.33003e-10 Final line search alpha, max atom move = 1 5.33003e-10 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78059 | 0.78059 | 0.78059 | 0.0 | 85.20 Neigh | 0.030849 | 0.030849 | 0.030849 | 0.0 | 3.37 Comm | 0.026713 | 0.026713 | 0.026713 | 0.0 | 2.92 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.10 Other | | 0.07698 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22740 ave 22740 max 22740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22740 Ave neighs/atom = 196.034 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207930 -409.98142 -409.98142 196.77082 -351.78478 -88.078 1030.1752 -409.98142 0 1208000 -409.98632 -409.98632 14.572808 -7.2548912 3.1559128 47.817403 -409.98632 0 1208100 -409.98639 -409.98639 1.1726239 0.86372722 2.0139423 0.64020227 -409.98639 0 1208200 -409.98639 -409.98639 0.15908325 -0.075788817 0.41413705 0.13890151 -409.98639 0 1208300 -409.98639 -409.98639 -0.10850976 -0.083985649 -0.12888913 -0.11265449 -409.98639 0 1208400 -409.98639 -409.98639 -4.8021568e-06 6.5383107e-06 -1.24782e-05 -8.4665814e-06 -409.98639 0 1208500 -409.98639 -409.98639 -3.9572305e-08 -3.9864674e-08 -1.1907579e-07 4.0223553e-08 -409.98639 0 1208600 -409.98639 -409.98639 6.0653574e-09 1.4777672e-08 -1.0283785e-09 4.4467786e-09 -409.98639 0 1208654 -409.98639 -409.98639 -1.2348805e-09 -1.407415e-09 -8.0599578e-10 -1.4912306e-09 -409.98639 0 Loop time of 0.80293 on 1 procs for 724 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.981421693 -409.986387799 -409.986387799 Force two-norm initial, final = 0.980305 4.26954e-12 Force max component initial, final = 0.882764 1.27753e-12 Final line search alpha, max atom move = 1 1.27753e-12 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68449 | 0.68449 | 0.68449 | 0.0 | 85.25 Neigh | 0.027834 | 0.027834 | 0.027834 | 0.0 | 3.47 Comm | 0.023028 | 0.023028 | 0.023028 | 0.0 | 2.87 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.09 Other | | 0.06669 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22764 ave 22764 max 22764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22764 Ave neighs/atom = 196.241 Neighbor list builds = 56 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208654 -410.01102 -410.01102 -56.656263 -21.818368 143.74845 -291.89888 -410.01102 0 1208700 -410.01143 -410.01143 0.6045569 -1.8177419 18.292346 -14.660934 -410.01143 0 1208800 -410.01144 -410.01144 2.0482617 -1.462255 -2.5213315 10.128371 -410.01144 0 1208900 -410.01144 -410.01144 0.27992854 0.19489123 0.21064555 0.43424885 -410.01144 0 1209000 -410.01144 -410.01144 -0.067825149 -0.32992887 -0.3859788 0.51243223 -410.01144 0 1209100 -410.01144 -410.01144 -0.11183593 0.074716018 -0.12339655 -0.28682725 -410.01144 0 1209200 -410.01144 -410.01144 -0.013990071 -0.016256528 -0.015225797 -0.010487889 -410.01144 0 1209300 -410.01144 -410.01144 -3.2833986e-05 -9.8170506e-06 -3.3578637e-05 -5.5106269e-05 -410.01144 0 1209400 -410.01144 -410.01144 1.6788058e-08 -4.6846751e-08 -1.2933922e-07 2.2655015e-07 -410.01144 0 1209500 -410.01144 -410.01144 -1.840025e-08 -2.1627676e-08 2.9486159e-09 -3.652169e-08 -410.01144 0 1209600 -410.01144 -410.01144 -2.0017089e-09 -2.7669629e-09 -7.095365e-10 -2.5286273e-09 -410.01144 0 1209674 -410.01144 -410.01144 -2.367802e-10 2.7297954e-10 -3.7551981e-10 -6.0780033e-10 -410.01144 0 Loop time of 1.1528 on 1 procs for 1020 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.011017198 -410.011442954 -410.011442954 Force two-norm initial, final = 0.290919 1.30251e-12 Force max component initial, final = 0.250178 5.20962e-13 Final line search alpha, max atom move = 1 5.20962e-13 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97817 | 0.97817 | 0.97817 | 0.0 | 84.85 Neigh | 0.045003 | 0.045003 | 0.045003 | 0.0 | 3.90 Comm | 0.033239 | 0.033239 | 0.033239 | 0.0 | 2.88 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.02 Modify | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 0.09 Other | | 0.09513 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22756 ave 22756 max 22756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22756 Ave neighs/atom = 196.172 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209674 -409.93052 -409.93052 159.1342 -383.13157 -78.427054 938.96122 -409.93052 0 1209700 -409.93436 -409.93436 161.18812 302.44285 56.960635 124.16087 -409.93436 0 1209800 -409.93462 -409.93462 -2.2824648 -3.3824099 -0.89525636 -2.569728 -409.93462 0 1209900 -409.93462 -409.93462 0.15194862 0.29778394 -0.081922251 0.23998417 -409.93462 0 1210000 -409.93462 -409.93462 0.047115643 -0.035437232 0.12758037 0.049203794 -409.93462 0 1210100 -409.93462 -409.93462 -0.0017643705 -0.00404224 0.00059427437 -0.0018451457 -409.93462 0 1210200 -409.93462 -409.93462 -3.6243677e-06 -8.0651029e-05 1.7255628e-05 5.2522298e-05 -409.93462 0 1210215 -409.93462 -409.93462 2.9479807e-06 1.1420772e-06 4.176827e-06 3.5250378e-06 -409.93462 0 Loop time of 0.634323 on 1 procs for 541 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.930524503 -409.934622375 -409.934622375 Force two-norm initial, final = 0.911164 5.15717e-09 Force max component initial, final = 0.804703 3.58004e-09 Final line search alpha, max atom move = 1 3.58004e-09 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52962 | 0.52962 | 0.52962 | 0.0 | 83.49 Neigh | 0.034155 | 0.034155 | 0.034155 | 0.0 | 5.38 Comm | 0.018627 | 0.018627 | 0.018627 | 0.0 | 2.94 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.09 Other | | 0.05125 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22992 ave 22992 max 22992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22992 Ave neighs/atom = 198.207 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 : 1210215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210215 -409.86105 -409.86105 118.18614 -386.18072 -88.640324 829.37946 -409.86105 0 1210300 -409.86429 -409.86429 -8.8074665 -0.76894787 -28.298025 2.6445732 -409.86429 0 1210400 -409.86431 -409.86431 0.63852247 0.53777594 0.49599836 0.88179311 -409.86431 0 1210500 -409.86431 -409.86431 0.0023529353 -0.027173713 0.025748327 0.0084841921 -409.86431 0 1210600 -409.86431 -409.86431 -0.0016215188 0.0025364103 -0.011306589 0.0039056223 -409.86431 0 1210700 -409.86431 -409.86431 -7.2232573e-05 -0.00014582029 0.0007116897 -0.00078256713 -409.86431 0 1210761 -409.86431 -409.86431 1.0326152e-05 1.0499352e-05 1.0098961e-05 1.0380144e-05 -409.86431 0 Loop time of 0.646786 on 1 procs for 546 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.8610459 -409.864312463 -409.864312463 Force two-norm initial, final = 0.822924 4.68718e-08 Force max component initial, final = 0.710908 9.00312e-09 Final line search alpha, max atom move = 1 9.00312e-09 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54206 | 0.54206 | 0.54206 | 0.0 | 83.81 Neigh | 0.032464 | 0.032464 | 0.032464 | 0.0 | 5.02 Comm | 0.018785 | 0.018785 | 0.018785 | 0.0 | 2.90 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.09 Other | | 0.05282 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22992 ave 22992 max 22992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22992 Ave neighs/atom = 198.207 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 : 1210761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210761 -409.80055 -409.80055 90.591489 -344.02962 -85.794975 701.59906 -409.80055 0 1210800 -409.80287 -409.80287 -2.7826317 4.7408998 2.2013438 -15.290139 -409.80287 0 1210900 -409.80295 -409.80295 -0.47455454 -3.3995767 6.7408323 -4.7649192 -409.80295 0 1211000 -409.80295 -409.80295 -1.3605404 -0.5199741 -1.2527568 -2.3088904 -409.80295 0 1211100 -409.80295 -409.80295 -0.46093313 -0.4895814 -0.52930688 -0.36391113 -409.80295 0 1211200 -409.80295 -409.80295 -0.020803988 -0.28579934 0.11671051 0.10667686 -409.80295 0 1211300 -409.80295 -409.80295 0.021631447 0.013547582 0.001024587 0.050322173 -409.80295 0 1211400 -409.80295 -409.80295 0.010655661 0.0046905189 0.010164575 0.01711189 -409.80295 0 1211500 -409.80295 -409.80295 0.00042126386 0.0016817801 -0.0013018749 0.00088388636 -409.80295 0 1211600 -409.80295 -409.80295 6.1959552e-08 1.625749e-06 -1.0336346e-06 -4.0623574e-07 -409.80295 0 1211700 -409.80295 -409.80295 -4.7939033e-09 -9.4922217e-10 -2.076876e-08 7.3362719e-09 -409.80295 0 1211752 -409.80295 -409.80295 -1.446054e-08 -4.7025517e-09 -3.5392674e-08 -3.2863952e-09 -409.80295 0 Loop time of 1.19997 on 1 procs for 991 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.800552803 -409.802947814 -409.802947814 Force two-norm initial, final = 0.7043 3.08908e-11 Force max component initial, final = 0.601466 3.03441e-11 Final line search alpha, max atom move = 1 3.03441e-11 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.043 | 1.043 | 1.043 | 0.0 | 86.92 Neigh | 0.017409 | 0.017409 | 0.017409 | 0.0 | 1.45 Comm | 0.031819 | 0.031819 | 0.031819 | 0.0 | 2.65 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.0010278 | 0.0010278 | 0.0010278 | 0.0 | 0.09 Other | | 0.1065 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22996 ave 22996 max 22996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22996 Ave neighs/atom = 198.241 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 : 1211752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211752 -409.75066 -409.75066 57.604894 -293.48856 -85.95115 552.25439 -409.75066 0 1211800 -409.75216 -409.75216 32.720598 -9.1484922 95.454148 11.856138 -409.75216 0 1211900 -409.7522 -409.7522 0.87569039 1.7117971 0.29773025 0.61754382 -409.7522 0 1212000 -409.7522 -409.7522 0.24209324 0.9542259 -0.20471593 -0.023230264 -409.7522 0 1212100 -409.7522 -409.7522 0.04985065 0.0016159662 0.018649996 0.12928599 -409.7522 0 1212200 -409.7522 -409.7522 -0.0080761337 -0.0058848909 -0.002437919 -0.015905591 -409.7522 0 1212300 -409.7522 -409.7522 -4.4880121e-05 2.5342323e-05 -5.8090839e-05 -0.00010189185 -409.7522 0 1212400 -409.7522 -409.7522 -1.3674659e-07 3.5878974e-07 2.1446037e-07 -9.8348988e-07 -409.7522 0 1212500 -409.7522 -409.7522 -8.3962683e-07 -9.8871755e-07 -8.2989411e-07 -7.0026884e-07 -409.7522 0 1212600 -409.7522 -409.7522 1.6418671e-09 9.007569e-10 2.027948e-09 1.9968963e-09 -409.7522 0 1212648 -409.7522 -409.7522 -9.3392177e-12 3.5114424e-09 -2.0323988e-09 -1.5070612e-09 -409.7522 0 Loop time of 1.00426 on 1 procs for 896 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.750655214 -409.752203016 -409.752203016 Force two-norm initial, final = 0.566232 3.95201e-12 Force max component initial, final = 0.473492 3.0114e-12 Final line search alpha, max atom move = 1 3.0114e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87463 | 0.87463 | 0.87463 | 0.0 | 87.09 Neigh | 0.017538 | 0.017538 | 0.017538 | 0.0 | 1.75 Comm | 0.02744 | 0.02744 | 0.02744 | 0.0 | 2.73 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.09 Other | | 0.08359 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22980 ave 22980 max 22980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22980 Ave neighs/atom = 198.103 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 : 1212648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212648 -409.71233 -409.71233 43.706954 -217.52184 -73.360905 422.00361 -409.71233 0 1212700 -409.71321 -409.71321 -0.80903786 -7.3960526 8.4906026 -3.5216636 -409.71321 0 1212800 -409.71323 -409.71323 -0.067966745 0.0049435555 0.24921409 -0.45805788 -409.71323 0 1212900 -409.71323 -409.71323 0.58484533 0.39953296 0.83818989 0.51681313 -409.71323 0 1213000 -409.71323 -409.71323 0.0033365692 -0.0032429372 0.002845124 0.010407521 -409.71323 0 1213020 -409.71323 -409.71323 0.00014894412 0.0013861435 0.0013408458 -0.0022801569 -409.71323 0 Loop time of 0.424578 on 1 procs for 372 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.712327698 -409.713231861 -409.713231861 Force two-norm initial, final = 0.431147 5.10299e-06 Force max component initial, final = 0.361849 1.95491e-06 Final line search alpha, max atom move = 1 1.95491e-06 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35998 | 0.35998 | 0.35998 | 0.0 | 84.78 Neigh | 0.017133 | 0.017133 | 0.017133 | 0.0 | 4.04 Comm | 0.012259 | 0.012259 | 0.012259 | 0.0 | 2.89 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.02 Modify | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.08 Other | | 0.03479 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 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 : 1213020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213020 -409.68619 -409.68619 29.414879 -136.7983 -60.881373 285.92431 -409.68619 0 1213100 -409.6866 -409.6866 -2.4174893 -5.7043397 1.0816349 -2.6297632 -409.6866 0 1213200 -409.68661 -409.68661 0.97062359 0.67615687 1.0277216 1.2079923 -409.68661 0 1213300 -409.68661 -409.68661 -0.25754815 -0.4029677 -0.349758 -0.019918755 -409.68661 0 1213400 -409.68661 -409.68661 0.015309024 0.013847651 0.012208409 0.019871011 -409.68661 0 1213463 -409.68661 -409.68661 -0.0016293775 -0.0029636739 -0.0040998941 0.0021754356 -409.68661 0 Loop time of 0.520869 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 = -409.686186632 -409.686605389 -409.686605389 Force two-norm initial, final = 0.290012 4.74365e-06 Force max component initial, final = 0.245184 3.5159e-06 Final line search alpha, max atom move = 1 3.5159e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44803 | 0.44803 | 0.44803 | 0.0 | 86.02 Neigh | 0.01306 | 0.01306 | 0.01306 | 0.0 | 2.51 Comm | 0.014798 | 0.014798 | 0.014798 | 0.0 | 2.84 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.09 Other | | 0.04444 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 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 : 1213463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213463 -409.67255 -409.67255 13.534941 -54.672443 -49.648328 144.92559 -409.67255 0 1213500 -409.67266 -409.67266 -1.3631163 -0.98342572 -0.71577349 -2.3901497 -409.67266 0 1213600 -409.67267 -409.67267 0.75757878 -0.26070154 1.7724412 0.76099672 -409.67267 0 1213700 -409.67267 -409.67267 0.76017628 1.5106011 0.95896789 -0.18904012 -409.67267 0 1213800 -409.67267 -409.67267 -0.15900469 -0.1572346 -0.2716501 -0.048129364 -409.67267 0 1213892 -409.67267 -409.67267 -0.0033835638 -0.073911441 0.042679327 0.021081423 -409.67267 0 Loop time of 0.486227 on 1 procs for 429 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.672550759 -409.672665376 -409.672665376 Force two-norm initial, final = 0.146712 7.57426e-05 Force max component initial, final = 0.124281 6.33856e-05 Final line search alpha, max atom move = 1 6.33856e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4217 | 0.4217 | 0.4217 | 0.0 | 86.73 Neigh | 0.0097947 | 0.0097947 | 0.0097947 | 0.0 | 2.01 Comm | 0.013553 | 0.013553 | 0.013553 | 0.0 | 2.79 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.09 Other | | 0.04067 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22992 ave 22992 max 22992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22992 Ave neighs/atom = 198.207 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213892 -409.67158 -409.67158 -2.5568937 28.101971 -38.991921 3.2192692 -409.67158 0 1213900 -409.67159 -409.67159 -2.237067 -5.8013835 0.028371622 -0.93818919 -409.67159 0 1214000 -409.67159 -409.67159 -1.2582341 -0.98438181 -1.861612 -0.92870853 -409.67159 0 1214100 -409.67159 -409.67159 -0.034696741 0.26417715 -0.12503611 -0.24323126 -409.67159 0 1214200 -409.67159 -409.67159 -0.24055305 -0.27938883 -0.34931484 -0.092955479 -409.67159 0 1214300 -409.67159 -409.67159 0.040824515 0.03619576 0.040572638 0.045705149 -409.67159 0 1214400 -409.67159 -409.67159 0.00051729795 0.00053025959 -4.0550533e-05 0.0010621848 -409.67159 0 1214500 -409.67159 -409.67159 1.2794244e-06 4.2681689e-06 3.5357608e-06 -3.9656564e-06 -409.67159 0 1214522 -409.67159 -409.67159 -7.0197074e-07 -1.6091376e-06 -7.7928216e-08 -4.188464e-07 -409.67159 0 Loop time of 0.703874 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 = -409.671581449 -409.671588856 -409.671588856 Force two-norm initial, final = 0.0428318 1.53409e-09 Force max component initial, final = 0.0334384 1.37991e-09 Final line search alpha, max atom move = 1 1.37991e-09 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62261 | 0.62261 | 0.62261 | 0.0 | 88.45 Neigh | 0.0012629 | 0.0012629 | 0.0012629 | 0.0 | 0.18 Comm | 0.019246 | 0.019246 | 0.019246 | 0.0 | 2.73 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.09 Other | | 0.05998 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22984 ave 22984 max 22984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22984 Ave neighs/atom = 198.138 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 : 1214522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214522 -409.68332 -409.68332 -17.63429 111.20128 -28.508962 -135.59519 -409.68332 0 1214600 -409.68342 -409.68342 -1.0787981 -1.5922938 -1.042069 -0.60203153 -409.68342 0 1214700 -409.68342 -409.68342 -0.52637722 -0.21762267 -0.95712523 -0.40438376 -409.68342 0 1214800 -409.68342 -409.68342 0.0089025691 0.0023813431 -0.091706264 0.11603263 -409.68342 0 1214900 -409.68342 -409.68342 -0.20127139 -0.21231896 -0.20235139 -0.18914383 -409.68342 0 1214921 -409.68342 -409.68342 -0.013276605 -0.014822414 -0.0056431185 -0.019364283 -409.68342 0 Loop time of 0.434624 on 1 procs for 399 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.683320471 -409.683419612 -409.683419612 Force two-norm initial, final = 0.157653 2.31313e-05 Force max component initial, final = 0.116282 1.66068e-05 Final line search alpha, max atom move = 1 1.66068e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3816 | 0.3816 | 0.3816 | 0.0 | 87.80 Neigh | 0.004961 | 0.004961 | 0.004961 | 0.0 | 1.14 Comm | 0.011875 | 0.011875 | 0.011875 | 0.0 | 2.73 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.09 Other | | 0.0357 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22976 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 198.069 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214921 -409.70769 -409.70769 -30.531652 193.95898 -17.546523 -268.00742 -409.70769 0 1215000 -409.70807 -409.70807 -8.0238172 -7.4913995 -4.3677277 -12.212324 -409.70807 0 1215100 -409.70807 -409.70807 0.34737871 0.30798903 -0.099984188 0.8341313 -409.70807 0 1215200 -409.70807 -409.70807 -0.66206932 -0.48025487 -0.59659292 -0.90936018 -409.70807 0 1215300 -409.70807 -409.70807 -0.015649748 -0.14138168 0.078204089 0.01622835 -409.70807 0 1215400 -409.70807 -409.70807 -2.1812213e-05 -7.5246671e-05 0.00011457434 -0.00010476431 -409.70807 0 1215500 -409.70807 -409.70807 -2.0207629e-05 -2.115564e-05 -3.429353e-05 -5.1737177e-06 -409.70807 0 1215600 -409.70807 -409.70807 -1.8529697e-07 -2.7255098e-07 -1.2280603e-07 -1.6053389e-07 -409.70807 0 1215700 -409.70807 -409.70807 -8.4597885e-09 -1.5146442e-08 -1.1500266e-08 1.2673425e-09 -409.70807 0 1215748 -409.70807 -409.70807 -9.3170895e-10 1.7159513e-08 -7.3094776e-09 -1.2645162e-08 -409.70807 0 Loop time of 0.943421 on 1 procs for 827 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 = -409.70769014 -409.70807027 -409.70807027 Force two-norm initial, final = 0.295033 1.95569e-11 Force max component initial, final = 0.22983 1.47126e-11 Final line search alpha, max atom move = 1 1.47126e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82645 | 0.82645 | 0.82645 | 0.0 | 87.60 Neigh | 0.012515 | 0.012515 | 0.012515 | 0.0 | 1.33 Comm | 0.025537 | 0.025537 | 0.025537 | 0.0 | 2.71 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.09 Other | | 0.07796 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22976 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 198.069 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215748 -409.74447 -409.74447 -39.933978 276.11882 -5.5718406 -390.34891 -409.74447 0 1215800 -409.74527 -409.74527 3.5077145 7.8561429 -13.906445 16.573445 -409.74527 0 1215900 -409.74529 -409.74529 0.61250696 -0.99684812 2.5843853 0.24998371 -409.74529 0 1216000 -409.74529 -409.74529 0.026226938 -3.1058408 0.87339467 2.3111269 -409.74529 0 1216100 -409.7453 -409.7453 -0.067778951 -0.27110133 -0.04636507 0.11412955 -409.7453 0 1216200 -409.7453 -409.7453 -0.14259896 -0.11389416 -0.13419152 -0.17971119 -409.7453 0 1216300 -409.7453 -409.7453 -0.0014300955 -0.001577218 -0.0017040205 -0.001009048 -409.7453 0 1216400 -409.7453 -409.7453 -5.2980888e-06 -2.0525393e-05 1.261974e-05 -7.988614e-06 -409.7453 0 1216454 -409.7453 -409.7453 9.3638503e-06 8.5503343e-06 1.0389832e-05 9.1513848e-06 -409.7453 0 Loop time of 0.816505 on 1 procs for 706 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 = -409.744466796 -409.745295358 -409.745295358 Force two-norm initial, final = 0.426413 1.4003e-08 Force max component initial, final = 0.334728 8.90938e-09 Final line search alpha, max atom move = 1 8.90938e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69701 | 0.69701 | 0.69701 | 0.0 | 85.36 Neigh | 0.030825 | 0.030825 | 0.030825 | 0.0 | 3.78 Comm | 0.02291 | 0.02291 | 0.02291 | 0.0 | 2.81 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.08 Other | | 0.06493 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22972 ave 22972 max 22972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22972 Ave neighs/atom = 198.034 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 : 1216454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216454 -409.79322 -409.79322 -45.87118 355.38022 7.724398 -500.71816 -409.79322 0 1216500 -409.79459 -409.79459 -14.98456 -11.55228 -37.549785 4.1483858 -409.79459 0 1216600 -409.79463 -409.79463 -0.22451423 -0.63399502 -0.59707667 0.557529 -409.79463 0 1216700 -409.79463 -409.79463 0.48055599 -0.096538736 0.96554364 0.57266306 -409.79463 0 1216800 -409.79463 -409.79463 -0.00063133284 -0.0036310777 -0.0024838406 0.0042209197 -409.79463 0 1216862 -409.79463 -409.79463 0.0031428579 0.0026461992 0.0026585579 0.0041238166 -409.79463 0 Loop time of 0.484377 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 = -409.793223557 -409.794632941 -409.794632941 Force two-norm initial, final = 0.547981 4.80998e-06 Force max component initial, final = 0.429342 3.53649e-06 Final line search alpha, max atom move = 1 3.53649e-06 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39764 | 0.39764 | 0.39764 | 0.0 | 82.09 Neigh | 0.033731 | 0.033731 | 0.033731 | 0.0 | 6.96 Comm | 0.01452 | 0.01452 | 0.01452 | 0.0 | 3.00 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.08 Other | | 0.03799 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22956 ave 22956 max 22956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22956 Ave neighs/atom = 197.897 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 : 1216862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216862 -409.85309 -409.85309 -65.994948 405.1679 19.029183 -622.18192 -409.85309 0 1216900 -409.8551 -409.8551 16.450707 20.51646 42.909931 -14.074271 -409.8551 0 1217000 -409.85521 -409.85521 -2.7402914 8.3638095 13.579132 -30.163816 -409.85521 0 1217100 -409.85523 -409.85523 -4.0241971 -1.1129879 -2.1374757 -8.8221278 -409.85523 0 1217200 -409.85523 -409.85523 0.97538285 0.73657922 0.44266517 1.7469042 -409.85523 0 1217300 -409.85523 -409.85523 0.25860523 0.63447185 0.34680616 -0.20546231 -409.85523 0 1217400 -409.85523 -409.85523 0.0055547436 -0.0016565409 0.007421401 0.010899371 -409.85523 0 1217500 -409.85523 -409.85523 0.001553625 0.0026276616 -0.0037276274 0.0057608409 -409.85523 0 1217600 -409.85523 -409.85523 2.32953e-06 -7.5157874e-05 0.00010060735 -1.846089e-05 -409.85523 0 1217634 -409.85523 -409.85523 8.4859856e-08 -2.8921136e-08 -9.3290961e-08 3.7679166e-07 -409.85523 0 Loop time of 1.10739 on 1 procs for 772 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.853092791 -409.855234444 -409.855234444 Force two-norm initial, final = 0.663003 3.62594e-10 Force max component initial, final = 0.533447 3.23113e-10 Final line search alpha, max atom move = 1 3.23113e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82262 | 0.82262 | 0.82262 | 0.0 | 74.28 Neigh | 0.1452 | 0.1452 | 0.1452 | 0.0 | 13.11 Comm | 0.043717 | 0.043717 | 0.043717 | 0.0 | 3.95 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.07 Other | | 0.0949 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22976 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 198.069 Neighbor list builds = 218 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 : 1217634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217634 -409.92239 -409.92239 -93.399029 429.97124 30.426591 -740.59492 -409.92239 0 1217700 -409.92529 -409.92529 30.062314 14.989384 19.425828 55.771731 -409.92529 0 1217800 -409.92534 -409.92534 1.6569156 0.96083638 2.3281334 1.6817771 -409.92534 0 1217900 -409.92534 -409.92534 -0.029552331 0.028109993 -0.071600871 -0.045166114 -409.92534 0 1218000 -409.92534 -409.92534 -0.036668524 -0.03818577 -0.038425846 -0.033393955 -409.92534 0 1218045 -409.92534 -409.92534 -0.0023341783 -0.0049259914 -0.0049363068 0.0028597635 -409.92534 0 Loop time of 0.502218 on 1 procs for 411 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.922388224 -409.925338008 -409.925338008 Force two-norm initial, final = 0.764956 6.50443e-06 Force max component initial, final = 0.634905 4.23167e-06 Final line search alpha, max atom move = 1 4.23167e-06 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4072 | 0.4072 | 0.4072 | 0.0 | 81.08 Neigh | 0.040384 | 0.040384 | 0.040384 | 0.0 | 8.04 Comm | 0.015246 | 0.015246 | 0.015246 | 0.0 | 3.04 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.08 Other | | 0.03891 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22772 ave 22772 max 22772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22772 Ave neighs/atom = 196.31 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 : 1218045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218045 -409.99871 -409.99871 -126.41204 416.94167 35.443627 -831.62142 -409.99871 0 1218100 -410.00231 -410.00231 -23.928024 -52.063944 -70.421477 50.70135 -410.00231 0 1218200 -410.00245 -410.00245 0.86729915 0.78361807 7.1088246 -5.2905453 -410.00245 0 1218300 -410.00245 -410.00245 0.59977664 -0.74060364 1.1153321 1.4246015 -410.00245 0 1218400 -410.00245 -410.00245 -0.0016892762 0.0099090156 0.032226451 -0.047203296 -410.00245 0 1218500 -410.00245 -410.00245 -0.013133816 0.023749843 -0.058624588 -0.0045267038 -410.00245 0 1218600 -410.00245 -410.00245 -0.0045280459 -0.01146425 -0.011647142 0.0095272547 -410.00245 0 1218605 -410.00245 -410.00245 0.0085273438 0.0058528428 0.0074030463 0.012326142 -410.00245 0 Loop time of 0.690136 on 1 procs for 560 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.998708696 -410.002453614 -410.002453614 Force two-norm initial, final = 0.832312 1.3374e-05 Force max component initial, final = 0.712849 1.05682e-05 Final line search alpha, max atom move = 1 1.05682e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55705 | 0.55705 | 0.55705 | 0.0 | 80.72 Neigh | 0.057389 | 0.057389 | 0.057389 | 0.0 | 8.32 Comm | 0.021087 | 0.021087 | 0.021087 | 0.0 | 3.06 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.03 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.08 Other | | 0.05383 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22757 ave 22757 max 22757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22757 Ave neighs/atom = 196.181 Neighbor list builds = 119 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218605 -410.07936 -410.07936 -198.02864 306.89768 34.121107 -935.10471 -410.07936 0 1218700 -410.08381 -410.08381 -16.999581 8.5575684 -23.32224 -36.234073 -410.08381 0 1218800 -410.08389 -410.08389 6.1022839 5.3511219 7.2499638 5.7057659 -410.08389 0 1218900 -410.08389 -410.08389 1.7457189 -0.59013655 2.8072525 3.0200408 -410.08389 0 1219000 -410.08389 -410.08389 0.11939582 -0.099124026 0.34395812 0.11335337 -410.08389 0 1219098 -410.08389 -410.08389 0.024777281 0.0033593629 0.034129687 0.036842792 -410.08389 0 Loop time of 0.632008 on 1 procs for 493 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.07936208 -410.083888528 -410.083888528 Force two-norm initial, final = 0.881916 4.97332e-05 Force max component initial, final = 0.80142 3.15823e-05 Final line search alpha, max atom move = 1 3.15823e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5017 | 0.5017 | 0.5017 | 0.0 | 79.38 Neigh | 0.061168 | 0.061168 | 0.061168 | 0.0 | 9.68 Comm | 0.019585 | 0.019585 | 0.019585 | 0.0 | 3.10 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.01 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.08 Other | | 0.04897 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22780 ave 22780 max 22780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22780 Ave neighs/atom = 196.379 Neighbor list builds = 120 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1219098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219098 -410.16139 -410.16139 -257.15841 181.69254 57.459734 -1010.6275 -410.16139 0 1219100 -410.16172 -410.16172 -111.84759 -176.20284 -166.18538 6.8454553 -410.16172 0 1219200 -410.16634 -410.16634 6.1594736 26.29933 -1.7193097 -6.1015994 -410.16634 0 1219300 -410.16637 -410.16637 -0.67115162 3.6757903 -0.062226133 -5.627019 -410.16637 0 1219400 -410.16638 -410.16638 -0.084639337 1.346447 -0.18120047 -1.4191645 -410.16638 0 1219500 -410.16638 -410.16638 -0.23378488 -0.41033155 -0.30108875 0.010065663 -410.16638 0 1219600 -410.16638 -410.16638 -0.028929513 -0.087220046 -0.038321431 0.038752938 -410.16638 0 1219700 -410.16638 -410.16638 0.10002459 0.11610772 0.095686199 0.088279845 -410.16638 0 1219800 -410.16638 -410.16638 -0.00071375227 -0.00076416639 -0.00064645444 -0.00073063598 -410.16638 0 1219900 -410.16638 -410.16638 -8.7375988e-09 5.5794111e-09 1.0497405e-07 -1.3676626e-07 -410.16638 0 1219946 -410.16638 -410.16638 -9.7411519e-09 -4.3416017e-08 2.0249798e-08 -6.0572361e-09 -410.16638 0 Loop time of 0.997405 on 1 procs for 848 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.161388644 -410.166375644 -410.166375644 Force two-norm initial, final = 0.919839 4.16394e-11 Force max component initial, final = 0.865951 3.71834e-11 Final line search alpha, max atom move = 1 3.71834e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8326 | 0.8326 | 0.8326 | 0.0 | 83.48 Neigh | 0.055211 | 0.055211 | 0.055211 | 0.0 | 5.54 Comm | 0.029283 | 0.029283 | 0.029283 | 0.0 | 2.94 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.08 Other | | 0.07932 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 Neighbor list builds = 106 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1219946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219946 -410.24171 -410.24171 -333.4622 -11.692177 52.721121 -1041.4155 -410.24171 0 1220000 -410.24653 -410.24653 -134.23457 -129.84649 -166.30693 -106.5503 -410.24653 0 1220100 -410.24678 -410.24678 -0.74898794 8.3094848 5.7474585 -16.303907 -410.24678 0 1220200 -410.24678 -410.24678 -0.081231672 1.7951258 -1.7584357 -0.28038515 -410.24678 0 1220300 -410.24678 -410.24678 -0.43359628 -0.44554619 -0.41667176 -0.43857089 -410.24678 0 1220400 -410.24678 -410.24678 -0.043935301 -0.044409136 -0.040863431 -0.046533336 -410.24678 0 1220465 -410.24678 -410.24678 0.009420669 0.023337726 0.0015632193 0.003361062 -410.24678 0 Loop time of 0.644202 on 1 procs for 519 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.241710982 -410.246779374 -410.246779374 Force two-norm initial, final = 0.930619 2.29056e-05 Force max component initial, final = 0.89209 1.99828e-05 Final line search alpha, max atom move = 1 1.99828e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51939 | 0.51939 | 0.51939 | 0.0 | 80.63 Neigh | 0.05453 | 0.05453 | 0.05453 | 0.0 | 8.46 Comm | 0.019623 | 0.019623 | 0.019623 | 0.0 | 3.05 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.08 Other | | 0.05002 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 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 : 1220465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220465 -410.31619 -410.31619 -334.16584 -112.29769 64.136535 -954.33637 -410.31619 0 1220500 -410.32005 -410.32005 -43.641779 -9.7773944 12.328961 -133.4769 -410.32005 0 1220600 -410.32029 -410.32029 -25.987424 -23.047732 -24.273105 -30.641434 -410.32029 0 1220700 -410.32031 -410.32031 0.31397519 0.30781409 0.35365544 0.28045605 -410.32031 0 1220800 -410.32031 -410.32031 -0.2483552 -0.59574736 0.13581603 -0.28513427 -410.32031 0 1220900 -410.32031 -410.32031 0.018972587 -0.0016849375 0.013799928 0.044802771 -410.32031 0 1221000 -410.32031 -410.32031 0.036641841 0.074810992 0.018697819 0.016416712 -410.32031 0 1221100 -410.32031 -410.32031 0.0070977303 0.011054837 -0.0076539636 0.017892317 -410.32031 0 1221200 -410.32031 -410.32031 -0.0016458618 -0.0024148855 -0.0016544038 -0.00086829603 -410.32031 0 1221300 -410.32031 -410.32031 -5.6826587e-07 1.2871886e-06 -1.9801601e-06 -1.0118262e-06 -410.32031 0 1221400 -410.32031 -410.32031 -3.547315e-09 1.7542366e-08 -1.1615845e-08 -1.6568467e-08 -410.32031 0 1221500 -410.32031 -410.32031 4.5237073e-09 6.0718557e-09 2.7966181e-09 4.702648e-09 -410.32031 0 1221516 -410.32031 -410.32031 9.3325478e-10 9.5343424e-10 1.3631562e-10 1.7100145e-09 -410.32031 0 Loop time of 1.36676 on 1 procs for 1051 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.316193109 -410.320306613 -410.320306613 Force two-norm initial, final = 0.857686 2.28276e-12 Force max component initial, final = 0.817231 1.46453e-12 Final line search alpha, max atom move = 1 1.46453e-12 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1132 | 1.1132 | 1.1132 | 0.0 | 81.45 Neigh | 0.097022 | 0.097022 | 0.097022 | 0.0 | 7.10 Comm | 0.048285 | 0.048285 | 0.048285 | 0.0 | 3.53 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.02 Modify | 0.0010803 | 0.0010803 | 0.0010803 | 0.0 | 0.08 Other | | 0.107 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22820 ave 22820 max 22820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22820 Ave neighs/atom = 196.724 Neighbor list builds = 186 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1221516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221516 -410.37791 -410.37791 -290.16893 -222.50989 103.30388 -751.30079 -410.37791 0 1221600 -410.38044 -410.38044 -2.6321282 0.95927319 -1.9887698 -6.866888 -410.38044 0 1221700 -410.38045 -410.38045 -2.5674017 -3.6578576 -6.097587 2.0532395 -410.38045 0 1221800 -410.38045 -410.38045 -0.79701412 -1.092621 -2.2554656 0.95704424 -410.38045 0 1221900 -410.38045 -410.38045 0.29837119 -0.057670509 0.43270094 0.52008313 -410.38045 0 1222000 -410.38045 -410.38045 0.012723658 0.0085773271 -0.026981186 0.056574833 -410.38045 0 1222100 -410.38045 -410.38045 -0.048816694 -0.064767016 -0.025154655 -0.056528411 -410.38045 0 1222200 -410.38045 -410.38045 0.0026487095 0.0048471645 0.0031513683 -5.2404208e-05 -410.38045 0 1222300 -410.38045 -410.38045 0.00017321198 0.00014074125 0.00019383034 0.00018506436 -410.38045 0 1222400 -410.38045 -410.38045 1.998755e-06 1.1189752e-05 -2.8732606e-05 2.3539119e-05 -410.38045 0 1222500 -410.38045 -410.38045 3.6156473e-08 6.2254411e-08 8.6125825e-09 3.7602426e-08 -410.38045 0 1222600 -410.38045 -410.38045 -1.3181033e-07 1.5272921e-08 -2.8106458e-07 -1.2963933e-07 -410.38045 0 1222700 -410.38045 -410.38045 1.0973279e-09 -4.6621388e-10 3.6507845e-10 3.3931192e-09 -410.38045 0 1222800 -410.38045 -410.38045 -6.8044969e-09 -1.3525834e-08 -6.3777823e-09 -5.0987448e-10 -410.38045 0 1222847 -410.38045 -410.38045 -7.8028969e-10 -1.9165235e-10 -2.2675529e-10 -1.9224614e-09 -410.38045 0 Loop time of 1.62939 on 1 procs for 1331 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.377910982 -410.38045442 -410.38045442 Force two-norm initial, final = 0.702319 2.05665e-12 Force max component initial, final = 0.64318 1.64596e-12 Final line search alpha, max atom move = 1 1.64596e-12 Iterations, force evaluations = 1331 2662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4074 | 1.4074 | 1.4074 | 0.0 | 86.37 Neigh | 0.033448 | 0.033448 | 0.033448 | 0.0 | 2.05 Comm | 0.04128 | 0.04128 | 0.04128 | 0.0 | 2.53 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.02 Modify | 0.0013475 | 0.0013475 | 0.0013475 | 0.0 | 0.08 Other | | 0.1457 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4718 ave 4718 max 4718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22840 ave 22840 max 22840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22840 Ave neighs/atom = 196.897 Neighbor list builds = 64 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222847 -410.41871 -410.41871 -197.70916 -268.58706 156.73601 -481.27644 -410.41871 0 1222900 -410.41975 -410.41975 -4.0676813 -23.086898 1.344674 9.5391803 -410.41975 0 1223000 -410.41977 -410.41977 4.6628042 2.8813768 6.5299516 4.5770842 -410.41977 0 1223100 -410.41977 -410.41977 -0.063912926 0.31770967 -0.63106709 0.12161864 -410.41977 0 1223200 -410.41977 -410.41977 -0.43056607 -1.0034759 0.12150217 -0.40972449 -410.41977 0 1223222 -410.41977 -410.41977 0.030619327 -0.072940057 0.0058915601 0.15890648 -410.41977 0 Loop time of 0.418936 on 1 procs for 375 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.418714182 -410.419773801 -410.419773801 Force two-norm initial, final = 0.505222 0.00015169 Force max component initial, final = 0.411927 0.000136017 Final line search alpha, max atom move = 1 0.000136017 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35782 | 0.35782 | 0.35782 | 0.0 | 85.41 Neigh | 0.015541 | 0.015541 | 0.015541 | 0.0 | 3.71 Comm | 0.011749 | 0.011749 | 0.011749 | 0.0 | 2.80 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.09 Other | | 0.03338 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22840 ave 22840 max 22840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22840 Ave neighs/atom = 196.897 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 : 1223222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223222 -410.43443 -410.43443 -81.886132 -280.66326 214.15127 -179.1464 -410.43443 0 1223300 -410.43463 -410.43463 -0.9867524 0.30984483 -0.83442076 -2.4356813 -410.43463 0 1223400 -410.43463 -410.43463 0.28198184 1.5405183 0.35830255 -1.0528753 -410.43463 0 1223500 -410.43463 -410.43463 0.5451038 1.3961692 1.0289052 -0.78976302 -410.43463 0 1223600 -410.43463 -410.43463 0.051671313 0.028022627 0.05516217 0.071829141 -410.43463 0 1223666 -410.43463 -410.43463 0.045286561 0.077560576 0.059667428 -0.0013683202 -410.43463 0 Loop time of 0.518742 on 1 procs for 444 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.434434244 -410.434630489 -410.434630489 Force two-norm initial, final = 0.341954 8.42775e-05 Force max component initial, final = 0.240188 6.63843e-05 Final line search alpha, max atom move = 1 6.63843e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44627 | 0.44627 | 0.44627 | 0.0 | 86.03 Neigh | 0.014096 | 0.014096 | 0.014096 | 0.0 | 2.72 Comm | 0.014504 | 0.014504 | 0.014504 | 0.0 | 2.80 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.09 Other | | 0.04333 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22844 ave 22844 max 22844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22844 Ave neighs/atom = 196.931 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 : 1223666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223666 -410.42561 -410.42561 30.369282 -284.16167 262.61001 112.6595 -410.42561 0 1223700 -410.42575 -410.42575 -8.0764764 -19.082943 -21.673986 16.527499 -410.42575 0 1223800 -410.42577 -410.42577 -6.2533911 -6.2383498 -12.732309 0.2104857 -410.42577 0 1223900 -410.42577 -410.42577 -1.9425838 -1.9457256 -2.8559898 -1.0260362 -410.42577 0 1224000 -410.42577 -410.42577 -2.6330823 -2.9266657 -4.9130581 -0.059523045 -410.42577 0 1224100 -410.42577 -410.42577 -0.71085621 -0.73553907 -1.1137155 -0.28331407 -410.42577 0 1224200 -410.42577 -410.42577 -0.30130018 -0.34709287 -0.59898337 0.04217569 -410.42577 0 1224300 -410.42577 -410.42577 -0.51735168 -0.62806219 -1.1435263 0.21953346 -410.42577 0 1224400 -410.42577 -410.42577 0.081793515 0.049586509 0.0019346846 0.19385935 -410.42577 0 1224500 -410.42577 -410.42577 0.21491522 0.15566591 0.096504911 0.39257483 -410.42577 0 1224600 -410.42577 -410.42577 0.40034137 0.4476472 0.7441341 0.0092427935 -410.42577 0 1224700 -410.42577 -410.42577 0.015691186 0.011116547 0.027547513 0.0084094979 -410.42577 0 1224800 -410.42577 -410.42577 2.8020672e-05 0.00011360709 -4.2464879e-05 1.2919807e-05 -410.42577 0 1224900 -410.42577 -410.42577 -1.6344643e-08 8.9786284e-08 -6.3377853e-08 -7.5442361e-08 -410.42577 0 1224925 -410.42577 -410.42577 -5.4905009e-08 -6.510656e-08 -2.5253174e-08 -7.4355294e-08 -410.42577 0 Loop time of 1.51358 on 1 procs for 1259 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.425610246 -410.42577051 -410.42577051 Force two-norm initial, final = 0.347512 9.73132e-11 Force max component initial, final = 0.24317 6.36261e-11 Final line search alpha, max atom move = 1 6.36261e-11 Iterations, force evaluations = 1259 2518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3171 | 1.3171 | 1.3171 | 0.0 | 87.02 Neigh | 0.031486 | 0.031486 | 0.031486 | 0.0 | 2.08 Comm | 0.039236 | 0.039236 | 0.039236 | 0.0 | 2.59 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.02 Modify | 0.0012972 | 0.0012972 | 0.0012972 | 0.0 | 0.09 Other | | 0.1242 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22664 ave 22664 max 22664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22664 Ave neighs/atom = 195.379 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 : 1224925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224925 -410.39689 -410.39689 119.36263 -296.28497 297.42409 356.94878 -410.39689 0 1225000 -410.39757 -410.39757 -31.948061 -38.750607 -51.273013 -5.8205632 -410.39757 0 1225100 -410.39759 -410.39759 -4.8607254 -5.9954697 -8.0135547 -0.57315172 -410.39759 0 1225200 -410.39759 -410.39759 -2.4330731 -3.1558664 -4.4736195 0.33026661 -410.39759 0 1225300 -410.39759 -410.39759 1.8216677 2.9944278 4.3696544 -1.8990791 -410.39759 0 1225400 -410.39759 -410.39759 -0.27318795 -0.13009237 -0.026088888 -0.66338258 -410.39759 0 1225500 -410.39759 -410.39759 -0.11896884 -0.36119301 -0.17339891 0.1776854 -410.39759 0 1225600 -410.39759 -410.39759 0.0017923335 0.031872123 -0.01752112 -0.0089740024 -410.39759 0 1225700 -410.39759 -410.39759 -0.0083733933 -0.017265021 0.030003865 -0.037859024 -410.39759 0 1225800 -410.39759 -410.39759 0.0044981313 0.0049955219 0.011402997 -0.0029041248 -410.39759 0 1225900 -410.39759 -410.39759 0.0094458354 0.010578617 0.010161199 0.0075976903 -410.39759 0 1225969 -410.39759 -410.39759 0.00045452969 0.0022126861 0.0017284478 -0.0025775449 -410.39759 0 Loop time of 1.30278 on 1 procs for 1044 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 = -410.396886796 -410.397594408 -410.397594408 Force two-norm initial, final = 0.482606 4.2646e-06 Force max component initial, final = 0.305459 2.20551e-06 Final line search alpha, max atom move = 1 2.20551e-06 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0423 | 1.0423 | 1.0423 | 0.0 | 80.00 Neigh | 0.1215 | 0.1215 | 0.1215 | 0.0 | 9.33 Comm | 0.039104 | 0.039104 | 0.039104 | 0.0 | 3.00 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.0011079 | 0.0011079 | 0.0011079 | 0.0 | 0.09 Other | | 0.0986 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22648 ave 22648 max 22648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22648 Ave neighs/atom = 195.241 Neighbor list builds = 214 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225969 -410.35427 -410.35427 155.96842 -372.73903 317.09543 523.54885 -410.35427 0 1226000 -410.35557 -410.35557 -17.126147 -13.12926 3.2873393 -41.53652 -410.35557 0 1226100 -410.35562 -410.35562 1.9173677 4.7116207 3.681281 -2.6407986 -410.35562 0 1226200 -410.35562 -410.35562 0.46730969 -0.3660228 1.9366881 -0.16873626 -410.35562 0 1226300 -410.35562 -410.35562 -0.0013567242 0.081789926 -0.055368944 -0.030491155 -410.35562 0 1226400 -410.35562 -410.35562 -0.02897569 -0.013523354 -0.043842549 -0.029561168 -410.35562 0 1226500 -410.35562 -410.35562 -2.1539374e-05 -0.00014714303 -0.00029064405 0.00037316896 -410.35562 0 1226600 -410.35562 -410.35562 0.00020236649 0.00011444895 0.00027755183 0.00021509869 -410.35562 0 1226700 -410.35562 -410.35562 3.0808978e-06 1.2610926e-06 2.649909e-06 5.3316917e-06 -410.35562 0 1226800 -410.35562 -410.35562 -8.6324354e-09 3.6544448e-08 -3.06765e-08 -3.1765254e-08 -410.35562 0 1226806 -410.35562 -410.35562 -2.95991e-08 -3.6144604e-08 -7.1169973e-09 -4.5535699e-08 -410.35562 0 Loop time of 0.954041 on 1 procs for 837 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.354265716 -410.355623121 -410.355623121 Force two-norm initial, final = 0.629904 5.05301e-11 Force max component initial, final = 0.448051 3.89644e-11 Final line search alpha, max atom move = 1 3.89644e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8256 | 0.8256 | 0.8256 | 0.0 | 86.54 Neigh | 0.021967 | 0.021967 | 0.021967 | 0.0 | 2.30 Comm | 0.026618 | 0.026618 | 0.026618 | 0.0 | 2.79 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.02 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.09 Other | | 0.0788 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22868 ave 22868 max 22868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22868 Ave neighs/atom = 197.138 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 : 1226806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226806 -410.30409 -410.30409 201.30353 -348.01771 324.21066 627.71763 -410.30409 0 1226900 -410.3059 -410.3059 -11.279465 -14.906726 -19.26669 0.33502213 -410.3059 0 1227000 -410.3059 -410.3059 1.3887416 1.0408944 2.1426941 0.98263627 -410.3059 0 1227100 -410.3059 -410.3059 0.098578958 -0.12853494 0.23174966 0.19252215 -410.3059 0 1227200 -410.3059 -410.3059 -0.015017849 0.012529369 0.0038357276 -0.061418644 -410.3059 0 1227252 -410.3059 -410.3059 -0.0015638131 0.02016796 0.010416918 -0.035276318 -410.3059 0 Loop time of 0.539304 on 1 procs for 446 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 = -410.304090085 -410.305899482 -410.305899482 Force two-norm initial, final = 0.694468 4.90482e-05 Force max component initial, final = 0.537252 3.01889e-05 Final line search alpha, max atom move = 1 3.01889e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46248 | 0.46248 | 0.46248 | 0.0 | 85.75 Neigh | 0.018298 | 0.018298 | 0.018298 | 0.0 | 3.39 Comm | 0.01497 | 0.01497 | 0.01497 | 0.0 | 2.78 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.08 Other | | 0.04303 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22860 ave 22860 max 22860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22860 Ave neighs/atom = 197.069 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 : 1227252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227252 -410.25272 -410.25272 233.80467 -286.13825 321.24987 666.3024 -410.25272 0 1227300 -410.25459 -410.25459 -5.8451825 -6.3789043 -6.2507475 -4.9058958 -410.25459 0 1227400 -410.25465 -410.25465 0.60921565 0.48866417 0.63425503 0.70472775 -410.25465 0 1227500 -410.25465 -410.25465 -0.0027165345 -0.29975302 0.16240867 0.12919475 -410.25465 0 1227600 -410.25465 -410.25465 -0.0021600969 -0.0041039916 -0.0042555313 0.0018792321 -410.25465 0 1227700 -410.25465 -410.25465 -2.00073e-06 -5.5460803e-06 2.1091537e-06 -2.5652635e-06 -410.25465 0 1227800 -410.25465 -410.25465 3.9317851e-09 3.1169107e-09 2.6286044e-09 6.0498401e-09 -410.25465 0 1227862 -410.25465 -410.25465 -1.0236018e-08 -2.314729e-08 -1.0469583e-08 2.9088168e-09 -410.25465 0 Loop time of 0.785772 on 1 procs for 610 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.252717319 -410.254649252 -410.254649252 Force two-norm initial, final = 0.700377 2.21124e-11 Force max component initial, final = 0.570358 1.98233e-11 Final line search alpha, max atom move = 1 1.98233e-11 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68543 | 0.68543 | 0.68543 | 0.0 | 87.23 Neigh | 0.023326 | 0.023326 | 0.023326 | 0.0 | 2.97 Comm | 0.019807 | 0.019807 | 0.019807 | 0.0 | 2.52 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.08 Other | | 0.05646 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22848 ave 22848 max 22848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22848 Ave neighs/atom = 196.966 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 : 1227862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227862 -410.20525 -410.20525 244.82915 -218.70456 305.53687 647.65513 -410.20525 0 1227900 -410.20692 -410.20692 -9.540023 -11.127326 -29.714909 12.222166 -410.20692 0 1228000 -410.20699 -410.20699 -5.055837 -6.7106554 1.0752838 -9.5321393 -410.20699 0 1228100 -410.20699 -410.20699 -1.1543957 0.140123 -1.3790365 -2.2242735 -410.20699 0 1228200 -410.20699 -410.20699 0.15624374 0.11696432 0.36742028 -0.01565339 -410.20699 0 1228300 -410.20699 -410.20699 0.029121087 0.90142789 -0.46278774 -0.35127689 -410.20699 0 1228400 -410.20699 -410.20699 0.011486572 -0.019398882 0.024770881 0.029087716 -410.20699 0 1228500 -410.20699 -410.20699 0.0003901706 0.00053875103 2.622644e-05 0.00060553433 -410.20699 0 1228600 -410.20699 -410.20699 -2.0607311e-05 3.6198296e-06 -4.6959839e-05 -1.8481924e-05 -410.20699 0 1228700 -410.20699 -410.20699 -1.3208139e-08 -3.3728852e-08 -3.2268034e-08 2.637247e-08 -410.20699 0 1228753 -410.20699 -410.20699 6.1185211e-09 1.3013146e-08 -6.7207636e-09 1.2063181e-08 -410.20699 0 Loop time of 0.980179 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 = -410.205249339 -410.206988973 -410.206988973 Force two-norm initial, final = 0.660959 1.7452e-11 Force max component initial, final = 0.554496 1.1146e-11 Final line search alpha, max atom move = 1 1.1146e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85075 | 0.85075 | 0.85075 | 0.0 | 86.79 Neigh | 0.020317 | 0.020317 | 0.020317 | 0.0 | 2.07 Comm | 0.027327 | 0.027327 | 0.027327 | 0.0 | 2.79 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.02 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.09 Other | | 0.08068 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22844 ave 22844 max 22844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22844 Ave neighs/atom = 196.931 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 : 1228753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228753 -410.16584 -410.16584 209.71281 -192.86278 246.04934 575.95187 -410.16584 0 1228800 -410.1671 -410.1671 -8.4956248 -8.0022316 -4.9898773 -12.494765 -410.1671 0 1228900 -410.16713 -410.16713 -0.98549887 -1.927195 0.34512919 -1.3744308 -410.16713 0 1229000 -410.16713 -410.16713 -0.15128445 0.11160247 -0.39582503 -0.16963081 -410.16713 0 1229089 -410.16713 -410.16713 -0.020346426 -0.031419066 -0.0068687893 -0.022751423 -410.16713 0 Loop time of 0.405122 on 1 procs for 336 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.165835806 -410.167131521 -410.167131521 Force two-norm initial, final = 0.577235 3.66557e-05 Force max component initial, final = 0.493207 2.69148e-05 Final line search alpha, max atom move = 1 2.69148e-05 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33541 | 0.33541 | 0.33541 | 0.0 | 82.79 Neigh | 0.024388 | 0.024388 | 0.024388 | 0.0 | 6.02 Comm | 0.012151 | 0.012151 | 0.012151 | 0.0 | 3.00 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.02 Modify | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.09 Other | | 0.03276 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22852 ave 22852 max 22852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22852 Ave neighs/atom = 197 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 : 1229089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229089 -410.1366 -410.1366 174.39404 -135.67459 188.56868 470.28804 -410.1366 0 1229100 -410.13722 -410.13722 84.311504 56.73107 227.38173 -31.178286 -410.13722 0 1229200 -410.1374 -410.1374 0.0048122515 0.49520359 0.85198429 -1.3327511 -410.1374 0 1229300 -410.1374 -410.1374 0.17768045 0.061198561 0.23548348 0.23635931 -410.1374 0 1229400 -410.1374 -410.1374 0.084165222 0.13428424 0.088763408 0.029448023 -410.1374 0 1229500 -410.1374 -410.1374 -0.011020017 -0.011144627 -0.011466853 -0.010448571 -410.1374 0 1229600 -410.1374 -410.1374 2.7170781e-05 1.6411754e-05 6.9357017e-05 -4.2564297e-06 -410.1374 0 1229700 -410.1374 -410.1374 -4.9460318e-08 -4.4928542e-08 -3.6635327e-08 -6.6817084e-08 -410.1374 0 1229787 -410.1374 -410.1374 8.7832291e-09 3.3036222e-08 -1.3568186e-08 6.881651e-09 -410.1374 0 Loop time of 0.781044 on 1 procs for 698 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.136600567 -410.13739725 -410.13739725 Force two-norm initial, final = 0.460916 4.74801e-11 Force max component initial, final = 0.402797 2.8303e-11 Final line search alpha, max atom move = 1 2.8303e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67432 | 0.67432 | 0.67432 | 0.0 | 86.34 Neigh | 0.01938 | 0.01938 | 0.01938 | 0.0 | 2.48 Comm | 0.02201 | 0.02201 | 0.02201 | 0.0 | 2.82 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.09 Other | | 0.06449 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22840 ave 22840 max 22840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22840 Ave neighs/atom = 196.897 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 : 1229787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229787 -410.11816 -410.11816 118.97479 -70.514836 121.42328 306.01593 -410.11816 0 1229800 -410.11843 -410.11843 2.9270856 -3.245623 6.7198155 5.3070643 -410.11843 0 1229900 -410.1185 -410.1185 -0.18522079 1.1939847 -0.21513322 -1.5345139 -410.1185 0 1230000 -410.1185 -410.1185 -0.52170769 0.095067059 -0.97930321 -0.68088692 -410.1185 0 1230100 -410.1185 -410.1185 -0.6110441 -0.38445512 -0.7615587 -0.68711848 -410.1185 0 1230200 -410.1185 -410.1185 0.21005022 2.1117729e-06 0.34469777 0.28545079 -410.1185 0 1230300 -410.1185 -410.1185 0.068394772 0.023388416 -0.089191253 0.27098715 -410.1185 0 1230400 -410.1185 -410.1185 0.022996201 0.0342059 0.04855093 -0.013768229 -410.1185 0 1230500 -410.1185 -410.1185 0.011188623 0.0061944283 -0.00086788751 0.028239328 -410.1185 0 1230600 -410.1185 -410.1185 0.00041823463 0.0021759468 0.0040770915 -0.0049983344 -410.1185 0 1230700 -410.1185 -410.1185 8.670156e-06 -4.1055754e-05 0.00013166368 -6.4597461e-05 -410.1185 0 1230800 -410.1185 -410.1185 1.999176e-07 1.6743028e-07 9.3163372e-07 -4.993112e-07 -410.1185 0 1230900 -410.1185 -410.1185 -2.3766529e-07 -1.2987652e-07 -3.3819608e-07 -2.4492328e-07 -410.1185 0 1231000 -410.1185 -410.1185 1.1764158e-08 2.12737e-08 -6.8630932e-09 2.0881867e-08 -410.1185 0 1231079 -410.1185 -410.1185 2.7608187e-09 1.4329016e-09 1.2433587e-08 -5.5840331e-09 -410.1185 0 Loop time of 1.70109 on 1 procs for 1292 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.118157315 -410.118497984 -410.118497984 Force two-norm initial, final = 0.295899 1.19739e-11 Force max component initial, final = 0.262139 1.06514e-11 Final line search alpha, max atom move = 1 1.06514e-11 Iterations, force evaluations = 1292 2584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4795 | 1.4795 | 1.4795 | 0.0 | 86.97 Neigh | 0.018303 | 0.018303 | 0.018303 | 0.0 | 1.08 Comm | 0.049598 | 0.049598 | 0.049598 | 0.0 | 2.92 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.02 Modify | 0.0012929 | 0.0012929 | 0.0012929 | 0.0 | 0.08 Other | | 0.1521 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22820 ave 22820 max 22820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22820 Ave neighs/atom = 196.724 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 : 1231079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231079 -410.11062 -410.11062 51.758703 -10.523775 39.195969 126.60392 -410.11062 0 1231100 -410.11067 -410.11067 0.21161835 13.489752 -9.9159574 -2.93894 -410.11067 0 1231200 -410.11068 -410.11068 -0.95190194 1.3151669 -1.2313924 -2.9394803 -410.11068 0 1231300 -410.11068 -410.11068 0.35276897 0.33517493 0.29302071 0.43011128 -410.11068 0 1231400 -410.11068 -410.11068 0.055062438 0.033055528 0.10933356 0.022798226 -410.11068 0 1231500 -410.11068 -410.11068 -0.0013417533 -0.0010331519 -0.0013142718 -0.0016778363 -410.11068 0 1231600 -410.11068 -410.11068 -5.7043686e-06 1.4734925e-05 -4.1476641e-06 -2.7700367e-05 -410.11068 0 1231700 -410.11068 -410.11068 -6.3919703e-08 -6.8205572e-08 -7.3444271e-08 -5.0109265e-08 -410.11068 0 1231800 -410.11068 -410.11068 -1.3717125e-08 -1.7861591e-08 -3.1988275e-08 8.6984901e-09 -410.11068 0 1231847 -410.11068 -410.11068 2.4270721e-09 3.1289429e-09 2.0334971e-09 2.1187762e-09 -410.11068 0 Loop time of 1.1272 on 1 procs for 768 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.110617182 -410.110677124 -410.110677124 Force two-norm initial, final = 0.116967 3.93234e-12 Force max component initial, final = 0.108462 2.68075e-12 Final line search alpha, max atom move = 1 2.68075e-12 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9608 | 0.9608 | 0.9608 | 0.0 | 85.24 Neigh | 0.019671 | 0.019671 | 0.019671 | 0.0 | 1.75 Comm | 0.055376 | 0.055376 | 0.055376 | 0.0 | 4.91 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.07 Other | | 0.0904 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22816 ave 22816 max 22816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22816 Ave neighs/atom = 196.69 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231847 -410.11437 -410.11437 23.230695 78.765779 1.8110641 -10.884759 -410.11437 0 1231900 -410.11438 -410.11438 0.0080036822 -0.31949164 0.13715243 0.20635025 -410.11438 0 1232000 -410.11438 -410.11438 -0.011338374 -0.22195712 -0.12152776 0.30946976 -410.11438 0 1232100 -410.11438 -410.11438 0.0022011819 0.0030554735 0.0027185191 0.00082955317 -410.11438 0 1232200 -410.11438 -410.11438 0.00016143876 0.0014794561 0.0025623939 -0.0035575337 -410.11438 0 1232300 -410.11438 -410.11438 1.3539398e-08 3.399265e-06 -8.4662134e-07 -2.5120254e-06 -410.11438 0 1232400 -410.11438 -410.11438 -3.3327893e-08 -3.4948361e-08 -1.2986776e-08 -5.2048543e-08 -410.11438 0 1232500 -410.11438 -410.11438 2.7822265e-10 -5.4598665e-09 -8.5468833e-10 7.1492228e-09 -410.11438 0 1232589 -410.11438 -410.11438 -1.4129758e-08 -1.3633527e-08 -1.5485773e-08 -1.3269972e-08 -410.11438 0 Loop time of 1.11523 on 1 procs for 742 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.11437138 -410.114384229 -410.114384229 Force two-norm initial, final = 0.0699644 2.10631e-11 Force max component initial, final = 0.0674822 1.32678e-11 Final line search alpha, max atom move = 1 1.32678e-11 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95331 | 0.95331 | 0.95331 | 0.0 | 85.48 Neigh | 0.0092089 | 0.0092089 | 0.0092089 | 0.0 | 0.83 Comm | 0.033849 | 0.033849 | 0.033849 | 0.0 | 3.04 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.08 Other | | 0.1179 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22792 ave 22792 max 22792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22792 Ave neighs/atom = 196.483 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232589 -410.12945 -410.12945 13.458898 183.02611 -31.376894 -111.27252 -410.12945 0 1232600 -410.12957 -410.12957 12.469001 22.358117 -12.024301 27.073187 -410.12957 0 1232700 -410.12958 -410.12958 -0.88118945 -2.8969853 1.9811182 -1.7277012 -410.12958 0 1232800 -410.12958 -410.12958 0.15630489 -0.20290314 0.6888847 -0.017066875 -410.12958 0 1232900 -410.12958 -410.12958 0.01958324 -0.0048537091 0.042612315 0.020991113 -410.12958 0 1233000 -410.12958 -410.12958 4.1733452e-05 4.5730944e-05 7.3242586e-06 7.2145152e-05 -410.12958 0 1233100 -410.12958 -410.12958 5.5263161e-05 4.8559054e-05 6.7087793e-05 5.0142634e-05 -410.12958 0 1233200 -410.12958 -410.12958 4.6029324e-08 -2.5538184e-10 7.5211673e-08 6.313168e-08 -410.12958 0 1233286 -410.12958 -410.12958 -4.556866e-09 -8.9636359e-09 -3.388855e-09 -1.318107e-09 -410.12958 0 Loop time of 0.841758 on 1 procs for 697 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 = -410.129452339 -410.129582122 -410.129582122 Force two-norm initial, final = 0.191447 8.77502e-12 Force max component initial, final = 0.156809 7.6788e-12 Final line search alpha, max atom move = 1 7.6788e-12 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74187 | 0.74187 | 0.74187 | 0.0 | 88.13 Neigh | 0.00669 | 0.00669 | 0.00669 | 0.0 | 0.79 Comm | 0.022361 | 0.022361 | 0.022361 | 0.0 | 2.66 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.09 Other | | 0.06997 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233286 -410.15539 -410.15539 1.1632452 284.79474 -76.13463 -205.17037 -410.15539 0 1233300 -410.15572 -410.15572 46.520282 18.609939 49.39079 71.560118 -410.15572 0 1233400 -410.15576 -410.15576 0.024437377 0.66468043 0.074137791 -0.66550609 -410.15576 0 1233500 -410.15576 -410.15576 0.086908885 -0.082102095 -0.037249476 0.38007823 -410.15576 0 1233600 -410.15576 -410.15576 0.015828824 0.037197889 0.039696298 -0.029407714 -410.15576 0 1233700 -410.15576 -410.15576 0.012126523 0.0087098327 0.014965217 0.012704519 -410.15576 0 1233717 -410.15576 -410.15576 2.2137882e-05 -7.6283805e-05 0.00010407421 3.8623237e-05 -410.15576 0 Loop time of 0.54143 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 = -410.155393131 -410.155756572 -410.155756572 Force two-norm initial, final = 0.317431 3.45684e-07 Force max component initial, final = 0.244 8.9173e-08 Final line search alpha, max atom move = 1 8.9173e-08 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45266 | 0.45266 | 0.45266 | 0.0 | 83.60 Neigh | 0.026315 | 0.026315 | 0.026315 | 0.0 | 4.86 Comm | 0.015888 | 0.015888 | 0.015888 | 0.0 | 2.93 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.09 Other | | 0.046 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 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 : 1233717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233717 -410.19087 -410.19087 -39.880766 332.92921 -130.00177 -322.56973 -410.19087 0 1233800 -410.1916 -410.1916 8.5274145 7.5242965 10.809627 7.2483198 -410.1916 0 1233900 -410.1916 -410.1916 6.9220173 9.7245062 9.3962108 1.645335 -410.1916 0 1234000 -410.19161 -410.19161 4.2334395 6.25941 6.0230865 0.41782207 -410.19161 0 1234100 -410.19161 -410.19161 0.2733206 -2.1176709 2.9433006 -0.005667873 -410.19161 0 1234200 -410.19161 -410.19161 0.045963148 0.11537172 0.00016756144 0.022350164 -410.19161 0 1234300 -410.19161 -410.19161 0.020263594 0.026274334 -0.0057953798 0.040311829 -410.19161 0 1234400 -410.19161 -410.19161 0.0084912366 0.0058057418 0.015196191 0.004471777 -410.19161 0 1234500 -410.19161 -410.19161 7.2298146e-05 7.9545796e-05 6.9963668e-05 6.7384975e-05 -410.19161 0 1234600 -410.19161 -410.19161 4.6607488e-09 5.3356877e-09 7.8326097e-09 8.1394907e-10 -410.19161 0 1234700 -410.19161 -410.19161 -3.6580572e-10 2.7287343e-09 6.7997382e-10 -4.5061253e-09 -410.19161 0 1234766 -410.19161 -410.19161 -2.4728471e-09 -5.3435016e-10 -5.1227902e-09 -1.7614008e-09 -410.19161 0 Loop time of 1.21797 on 1 procs for 1049 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.190869452 -410.191608878 -410.191608878 Force two-norm initial, final = 0.426233 4.7648e-12 Force max component initial, final = 0.285235 4.38924e-12 Final line search alpha, max atom move = 1 4.38924e-12 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0455 | 1.0455 | 1.0455 | 0.0 | 85.84 Neigh | 0.032551 | 0.032551 | 0.032551 | 0.0 | 2.67 Comm | 0.034797 | 0.034797 | 0.034797 | 0.0 | 2.86 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.0011044 | 0.0011044 | 0.0011044 | 0.0 | 0.09 Other | | 0.1038 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22836 ave 22836 max 22836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22836 Ave neighs/atom = 196.862 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 : 1234766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234766 -410.2333 -410.2333 -132.00596 292.14817 -233.38953 -454.77653 -410.2333 0 1234800 -410.23447 -410.23447 32.159668 -1.6941203 73.524331 24.648794 -410.23447 0 1234900 -410.23452 -410.23452 -0.079365505 -1.0656631 -1.400877 2.2284436 -410.23452 0 1235000 -410.23452 -410.23452 -0.020633606 -0.17712445 -0.49701872 0.61224236 -410.23452 0 1235100 -410.23452 -410.23452 -0.029413379 -0.17953765 -0.13727226 0.22856977 -410.23452 0 1235200 -410.23452 -410.23452 -0.035346572 0.10394031 -0.049345496 -0.16063453 -410.23452 0 1235300 -410.23452 -410.23452 -0.00028543997 -0.0018538326 -0.007328746 0.0083262587 -410.23452 0 1235400 -410.23452 -410.23452 -0.0005058477 0.0016909441 0.0001792891 -0.0033877763 -410.23452 0 1235500 -410.23452 -410.23452 -0.00053416318 -0.00048276478 -0.00062168089 -0.00049804387 -410.23452 0 1235600 -410.23452 -410.23452 -1.4819095e-05 -9.9234906e-06 -1.5895675e-05 -1.8638119e-05 -410.23452 0 1235618 -410.23452 -410.23452 -2.3107351e-06 -2.0117721e-06 -1.7443776e-06 -3.1760554e-06 -410.23452 0 Loop time of 1.01639 on 1 procs for 852 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.233295644 -410.234523036 -410.234523036 Force two-norm initial, final = 0.522188 4.03115e-09 Force max component initial, final = 0.389607 2.72114e-09 Final line search alpha, max atom move = 1 2.72114e-09 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87049 | 0.87049 | 0.87049 | 0.0 | 85.65 Neigh | 0.0275 | 0.0275 | 0.0275 | 0.0 | 2.71 Comm | 0.029374 | 0.029374 | 0.029374 | 0.0 | 2.89 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.10 Other | | 0.08786 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22856 ave 22856 max 22856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22856 Ave neighs/atom = 197.034 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 : 1235618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235618 -410.27872 -410.27872 -159.68082 300.77912 -256.20347 -523.6181 -410.27872 0 1235700 -410.28024 -410.28024 -8.366733 -3.3231991 -6.2642508 -15.512749 -410.28024 0 1235800 -410.28026 -410.28026 -0.86742449 -1.5087707 -0.94439479 -0.14910793 -410.28026 0 1235900 -410.28026 -410.28026 0.024794325 0.06694309 0.82015484 -0.81271495 -410.28026 0 1236000 -410.28026 -410.28026 -0.069692356 -0.094528501 -0.027782413 -0.086766154 -410.28026 0 1236014 -410.28026 -410.28026 -0.013512652 0.047449582 -0.060615997 -0.027371542 -410.28026 0 Loop time of 0.526674 on 1 procs for 396 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.278721748 -410.280261353 -410.280261353 Force two-norm initial, final = 0.581139 7.08728e-05 Force max component initial, final = 0.448529 5.19251e-05 Final line search alpha, max atom move = 1 5.19251e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41988 | 0.41988 | 0.41988 | 0.0 | 79.72 Neigh | 0.046797 | 0.046797 | 0.046797 | 0.0 | 8.89 Comm | 0.016583 | 0.016583 | 0.016583 | 0.0 | 3.15 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.08 Other | | 0.0429 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22872 ave 22872 max 22872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22872 Ave neighs/atom = 197.172 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 : 1236014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236014 -410.32357 -410.32357 -166.90733 302.68633 -260.42923 -542.97908 -410.32357 0 1236100 -410.32516 -410.32516 -14.502822 -16.493719 -10.056036 -16.958711 -410.32516 0 1236200 -410.32517 -410.32517 0.28514171 0.52912615 0.12995836 0.19634062 -410.32517 0 1236300 -410.32517 -410.32517 0.10276877 0.15789389 0.098614328 0.0517981 -410.32517 0 1236400 -410.32517 -410.32517 -0.0069159038 -0.0049891877 -0.0074343938 -0.0083241297 -410.32517 0 1236500 -410.32517 -410.32517 0.00029568206 0.0003097789 0.00028857112 0.00028869615 -410.32517 0 1236600 -410.32517 -410.32517 -7.5478422e-05 -8.5222672e-05 -6.0972655e-05 -8.0239938e-05 -410.32517 0 1236700 -410.32517 -410.32517 4.455864e-07 5.1413781e-07 8.1281623e-07 9.8051738e-09 -410.32517 0 1236769 -410.32517 -410.32517 3.2536097e-09 2.1941504e-09 4.5071609e-10 7.1159626e-09 -410.32517 0 Loop time of 0.930093 on 1 procs for 755 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.323574144 -410.325169022 -410.325169022 Force two-norm initial, final = 0.596051 1.84557e-11 Force max component initial, final = 0.465046 6.09525e-12 Final line search alpha, max atom move = 1 6.09525e-12 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79844 | 0.79844 | 0.79844 | 0.0 | 85.85 Neigh | 0.021709 | 0.021709 | 0.021709 | 0.0 | 2.33 Comm | 0.026435 | 0.026435 | 0.026435 | 0.0 | 2.84 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.09 Other | | 0.08248 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22656 ave 22656 max 22656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22656 Ave neighs/atom = 195.31 Neighbor list builds = 39 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1236769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236769 -410.36348 -410.36348 -146.45407 309.57253 -258.06498 -490.86976 -410.36348 0 1236800 -410.3647 -410.3647 5.717543 -0.19215398 2.2000359 15.144747 -410.3647 0 1236900 -410.36476 -410.36476 -2.6597049 -2.9028178 -2.1410612 -2.9352358 -410.36476 0 1237000 -410.36477 -410.36477 0.89501369 1.1308324 1.0136898 0.5405189 -410.36477 0 1237100 -410.36477 -410.36477 0.57008772 1.1183029 -0.29155063 0.88351085 -410.36477 0 1237200 -410.36477 -410.36477 -0.023040371 -0.017195219 -0.023434341 -0.028491552 -410.36477 0 1237300 -410.36477 -410.36477 0.0028115881 0.0035438818 -0.011805847 0.016696729 -410.36477 0 1237400 -410.36477 -410.36477 0.0043897567 0.0014235206 0.0010147306 0.010731019 -410.36477 0 1237500 -410.36477 -410.36477 -0.0062831942 0.0091125649 -0.024731182 -0.0032309653 -410.36477 0 1237600 -410.36477 -410.36477 -9.2217014e-05 -8.6130794e-05 -8.4127741e-05 -0.00010639251 -410.36477 0 1237700 -410.36477 -410.36477 -1.9410299e-06 -1.1552791e-06 -2.339017e-06 -2.3287936e-06 -410.36477 0 1237800 -410.36477 -410.36477 -2.2278287e-08 -2.1431661e-08 -4.2917029e-09 -4.1111498e-08 -410.36477 0 1237900 -410.36477 -410.36477 -2.7138351e-09 9.6098771e-08 -6.8907867e-08 -3.5332409e-08 -410.36477 0 1238000 -410.36477 -410.36477 1.2595636e-08 9.9783854e-09 1.2115113e-08 1.5693409e-08 -410.36477 0 1238013 -410.36477 -410.36477 2.9409594e-09 2.3999645e-09 2.6424393e-09 3.7804745e-09 -410.36477 0 Loop time of 1.50489 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 = -410.36348031 -410.364766093 -410.364766093 Force two-norm initial, final = 0.559697 4.95415e-12 Force max component initial, final = 0.420354 3.23775e-12 Final line search alpha, max atom move = 1 3.23775e-12 Iterations, force evaluations = 1244 2488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2948 | 1.2948 | 1.2948 | 0.0 | 86.04 Neigh | 0.034627 | 0.034627 | 0.034627 | 0.0 | 2.30 Comm | 0.042963 | 0.042963 | 0.042963 | 0.0 | 2.85 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.02 Modify | 0.0013988 | 0.0013988 | 0.0013988 | 0.0 | 0.09 Other | | 0.1308 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22649 ave 22649 max 22649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22649 Ave neighs/atom = 195.25 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 : 1238013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238013 -410.39274 -410.39274 -111.50615 251.64868 -245.9943 -340.17284 -410.39274 0 1238100 -410.39343 -410.39343 -6.4996221 -9.8818274 -10.73724 1.1202012 -410.39343 0 1238200 -410.39344 -410.39344 3.438689 1.512922 1.0165289 7.7866162 -410.39344 0 1238300 -410.39344 -410.39344 -0.026685148 -1.7672707 0.81643813 0.8707771 -410.39344 0 1238400 -410.39344 -410.39344 0.30662189 0.23797559 0.31867331 0.36321676 -410.39344 0 1238500 -410.39344 -410.39344 -0.043832682 0.014829351 -0.066527524 -0.079799873 -410.39344 0 1238600 -410.39344 -410.39344 -0.034603422 -0.027653187 -0.11351797 0.037360895 -410.39344 0 1238700 -410.39344 -410.39344 -0.011981809 -0.033463537 0.022586622 -0.025068512 -410.39344 0 1238788 -410.39344 -410.39344 0.010288704 0.013116862 -0.0053175083 0.02306676 -410.39344 0 Loop time of 0.946129 on 1 procs for 775 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.392744947 -410.393438009 -410.393438009 Force two-norm initial, final = 0.430366 2.48972e-05 Force max component initial, final = 0.291272 1.97522e-05 Final line search alpha, max atom move = 1 1.97522e-05 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78159 | 0.78159 | 0.78159 | 0.0 | 82.61 Neigh | 0.056926 | 0.056926 | 0.056926 | 0.0 | 6.02 Comm | 0.02833 | 0.02833 | 0.02833 | 0.0 | 2.99 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.09 Other | | 0.07834 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22656 ave 22656 max 22656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22656 Ave neighs/atom = 195.31 Neighbor list builds = 110 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238788 -410.4059 -410.4059 -25.59565 258.02061 -221.10075 -113.70681 -410.4059 0 1238800 -410.40603 -410.40603 3.3227426 6.9632154 28.496629 -25.491616 -410.40603 0 1238900 -410.40606 -410.40606 3.4306414 5.9655923 13.223705 -8.8973732 -410.40606 0 1239000 -410.40606 -410.40606 1.5215842 2.1116951 3.9078989 -1.4548413 -410.40606 0 1239100 -410.40606 -410.40606 0.91957127 1.1365828 1.8896435 -0.26751245 -410.40606 0 1239200 -410.40606 -410.40606 0.62385905 0.80485273 1.3977627 -0.3310383 -410.40606 0 1239300 -410.40606 -410.40606 0.62637283 0.8069398 1.4011652 -0.32898655 -410.40606 0 1239400 -410.40606 -410.40606 0.19279044 0.22169469 0.34659584 0.01008079 -410.40606 0 1239500 -410.40606 -410.40606 0.45152808 0.22421813 -0.13627746 1.2666436 -410.40606 0 1239600 -410.40606 -410.40606 -0.17921364 -0.16954958 -0.20540605 -0.16268528 -410.40606 0 1239633 -410.40606 -410.40606 -0.012541068 -0.010637003 -0.010372777 -0.016613423 -410.40606 0 Loop time of 1.12378 on 1 procs for 845 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.405898153 -410.406062709 -410.406062709 Force two-norm initial, final = 0.310028 2.74919e-05 Force max component initial, final = 0.220911 1.42248e-05 Final line search alpha, max atom move = 1 1.42248e-05 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90891 | 0.90891 | 0.90891 | 0.0 | 80.88 Neigh | 0.086425 | 0.086425 | 0.086425 | 0.0 | 7.69 Comm | 0.034634 | 0.034634 | 0.034634 | 0.0 | 3.08 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.02 Modify | 0.00095963 | 0.00095963 | 0.00095963 | 0.0 | 0.09 Other | | 0.09258 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22676 ave 22676 max 22676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22676 Ave neighs/atom = 195.483 Neighbor list builds = 154 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239633 -410.39754 -410.39754 39.558908 211.56188 -196.03504 103.14988 -410.39754 0 1239700 -410.39763 -410.39763 4.065768 6.9615954 9.0822711 -3.8465624 -410.39763 0 1239800 -410.39763 -410.39763 0.60238618 0.9980392 1.2892723 -0.48015298 -410.39763 0 1239900 -410.39763 -410.39763 0.13485845 0.3304655 0.4599456 -0.38583575 -410.39763 0 1240000 -410.39763 -410.39763 -0.20527474 0.028669368 -0.23330514 -0.41118846 -410.39763 0 1240060 -410.39763 -410.39763 0.0048714722 0.0033555426 0.0092950061 0.0019638679 -410.39763 0 Loop time of 0.543703 on 1 procs for 427 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.397543573 -410.39763385 -410.39763385 Force two-norm initial, final = 0.26435 1.66009e-05 Force max component initial, final = 0.181133 7.95958e-06 Final line search alpha, max atom move = 1 7.95958e-06 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45639 | 0.45639 | 0.45639 | 0.0 | 83.94 Neigh | 0.02428 | 0.02428 | 0.02428 | 0.0 | 4.47 Comm | 0.01604 | 0.01604 | 0.01604 | 0.0 | 2.95 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.09 Other | | 0.04642 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22752 ave 22752 max 22752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22752 Ave neighs/atom = 196.138 Neighbor list builds = 48 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240060 -410.36549 -410.36549 59.782758 82.9547 -179.75072 276.14429 -410.36549 0 1240100 -410.36606 -410.36606 -7.2852193 -4.7452347 -11.431971 -5.6784518 -410.36606 0 1240200 -410.36608 -410.36608 0.044245342 -0.094352049 0.16524781 0.061840267 -410.36608 0 1240300 -410.36608 -410.36608 -0.48038084 -0.81179205 -0.61331578 -0.016034701 -410.36608 0 1240400 -410.36608 -410.36608 0.32065159 -0.15538726 0.4604256 0.65691642 -410.36608 0 1240500 -410.36608 -410.36608 -0.017144408 -0.012447602 -2.7682318e-05 -0.038957941 -410.36608 0 1240600 -410.36608 -410.36608 -0.00037447362 -0.0056187012 0.013768278 -0.0092729974 -410.36608 0 1240700 -410.36608 -410.36608 0.0015620636 0.0015297508 -0.0017865837 0.0049430237 -410.36608 0 1240800 -410.36608 -410.36608 -0.0064218064 -0.0051120479 -0.0053502111 -0.0088031601 -410.36608 0 1240900 -410.36608 -410.36608 -1.5985061e-06 -3.844034e-07 -7.5054894e-06 3.0943745e-06 -410.36608 0 1241000 -410.36608 -410.36608 -1.0390833e-07 9.2228904e-09 -1.4029866e-07 -1.8064923e-07 -410.36608 0 1241078 -410.36608 -410.36608 -4.6281975e-09 -1.6586062e-08 1.9826337e-08 -1.7124868e-08 -410.36608 0 Loop time of 1.27176 on 1 procs for 1018 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.365493501 -410.366077865 -410.366077865 Force two-norm initial, final = 0.307877 2.68267e-11 Force max component initial, final = 0.236437 1.69784e-11 Final line search alpha, max atom move = 1 1.69784e-11 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0986 | 1.0986 | 1.0986 | 0.0 | 86.38 Neigh | 0.020348 | 0.020348 | 0.020348 | 0.0 | 1.60 Comm | 0.036703 | 0.036703 | 0.036703 | 0.0 | 2.89 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.0012374 | 0.0012374 | 0.0012374 | 0.0 | 0.10 Other | | 0.1147 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22828 ave 22828 max 22828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22828 Ave neighs/atom = 196.793 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 : 1241078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241078 -410.31186 -410.31186 114.75958 -3.5538414 -157.54181 505.37438 -410.31186 0 1241100 -410.31347 -410.31347 11.736497 19.03447 10.842258 5.3327631 -410.31347 0 1241200 -410.31356 -410.31356 -1.4704977 -2.2934867 -1.6738085 -0.44419801 -410.31356 0 1241300 -410.31356 -410.31356 0.064175233 -0.088174241 0.10260771 0.17809223 -410.31356 0 1241400 -410.31356 -410.31356 -0.071997969 -0.027188754 -0.04033541 -0.14846974 -410.31356 0 1241500 -410.31356 -410.31356 -0.00055968844 -0.00017289822 0.00093153933 -0.0024377064 -410.31356 0 1241600 -410.31356 -410.31356 -9.0010227e-05 -0.00015658785 -0.00090361132 0.00079016849 -410.31356 0 1241700 -410.31356 -410.31356 -4.6776581e-06 -8.4420008e-06 -1.8840047e-05 1.3249073e-05 -410.31356 0 1241800 -410.31356 -410.31356 -1.2528652e-07 -1.5124118e-07 -1.1142627e-07 -1.1319211e-07 -410.31356 0 1241900 -410.31356 -410.31356 -1.0828618e-08 -3.9325161e-08 -8.534929e-09 1.5374235e-08 -410.31356 0 1242000 -410.31356 -410.31356 -2.87291e-09 -2.9386269e-09 -2.2205761e-09 -3.4595272e-09 -410.31356 0 1242074 -410.31356 -410.31356 1.8489647e-09 2.6682528e-09 4.9229397e-09 -2.0442985e-09 -410.31356 0 Loop time of 1.19415 on 1 procs for 996 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.311860229 -410.313558877 -410.313558877 Force two-norm initial, final = 0.484554 5.52266e-12 Force max component initial, final = 0.432727 4.21607e-12 Final line search alpha, max atom move = 1 4.21607e-12 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.03 | 1.03 | 1.03 | 0.0 | 86.25 Neigh | 0.024187 | 0.024187 | 0.024187 | 0.0 | 2.03 Comm | 0.034144 | 0.034144 | 0.034144 | 0.0 | 2.86 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.02 Modify | 0.0010533 | 0.0010533 | 0.0010533 | 0.0 | 0.09 Other | | 0.1045 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22820 ave 22820 max 22820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22820 Ave neighs/atom = 196.724 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 : 1242074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242074 -410.24324 -410.24324 167.65 -118.45801 -113.63919 735.04722 -410.24324 0 1242100 -410.24614 -410.24614 15.881095 15.633444 16.473995 15.535847 -410.24614 0 1242200 -410.24634 -410.24634 -3.8603047 -21.581797 -9.8123259 19.813208 -410.24634 0 1242300 -410.24634 -410.24634 -2.7853235 -1.6581485 -3.7274536 -2.9703685 -410.24634 0 1242400 -410.24634 -410.24634 -0.54835454 -0.42881333 -0.58184728 -0.634403 -410.24634 0 1242500 -410.24634 -410.24634 0.15441502 0.4952128 -0.074115845 0.042148109 -410.24634 0 1242600 -410.24634 -410.24634 0.0067551856 0.012228397 -0.0090045863 0.017041746 -410.24634 0 1242700 -410.24634 -410.24634 0.00032901323 0.00030830547 -0.0015286025 0.0022073367 -410.24634 0 1242800 -410.24634 -410.24634 0.00033372726 0.00043429482 -5.9184094e-05 0.00062607106 -410.24634 0 1242900 -410.24634 -410.24634 -1.5007701e-06 -2.0781411e-06 -3.3771961e-06 9.530269e-07 -410.24634 0 1242914 -410.24634 -410.24634 2.3561149e-07 -1.0301612e-06 6.71937e-06 -4.9823743e-06 -410.24634 0 Loop time of 1.27689 on 1 procs for 840 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.243235841 -410.246341429 -410.246341429 Force two-norm initial, final = 0.684546 7.49663e-09 Force max component initial, final = 0.629448 5.75514e-09 Final line search alpha, max atom move = 1 5.75514e-09 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1093 | 1.1093 | 1.1093 | 0.0 | 86.87 Neigh | 0.037505 | 0.037505 | 0.037505 | 0.0 | 2.94 Comm | 0.031946 | 0.031946 | 0.031946 | 0.0 | 2.50 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.02 Modify | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 0.08 Other | | 0.09697 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 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 : 1242914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242914 -410.16578 -410.16578 210.1367 -198.48243 -79.432904 908.32544 -410.16578 0 1243000 -410.17009 -410.17009 -7.9182955 -7.9596125 -11.907017 -3.8882572 -410.17009 0 1243100 -410.17011 -410.17011 -0.91270758 0.21715799 -2.1540349 -0.80124578 -410.17011 0 1243200 -410.17011 -410.17011 -0.47389155 -0.5037637 -0.43254027 -0.4853707 -410.17011 0 1243300 -410.17011 -410.17011 0.54965402 -0.15193842 0.83264353 0.96825697 -410.17011 0 1243400 -410.17011 -410.17011 0.095529467 0.097854381 0.019224354 0.16950967 -410.17011 0 1243500 -410.17011 -410.17011 -0.039126608 -0.013825837 -0.040899434 -0.062654553 -410.17011 0 1243556 -410.17011 -410.17011 -0.040262043 -0.024608848 -0.015787777 -0.080389503 -410.17011 0 Loop time of 0.922307 on 1 procs for 642 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.165783909 -410.17010596 -410.17010596 Force two-norm initial, final = 0.843276 7.4668e-05 Force max component initial, final = 0.77796 6.88388e-05 Final line search alpha, max atom move = 1 6.88388e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75641 | 0.75641 | 0.75641 | 0.0 | 82.01 Neigh | 0.03811 | 0.03811 | 0.03811 | 0.0 | 4.13 Comm | 0.03131 | 0.03131 | 0.03131 | 0.0 | 3.39 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.07 Other | | 0.09564 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22752 ave 22752 max 22752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22752 Ave neighs/atom = 196.138 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 : 1243556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243556 -410.08514 -410.08514 217.17124 -271.09761 -78.975607 1001.5869 -410.08514 0 1243600 -410.08986 -410.08986 -124.08305 -141.70566 -34.550866 -195.99262 -410.08986 0 1243700 -410.09003 -410.09003 0.14612553 -0.16726838 1.5748463 -0.96920128 -410.09003 0 1243800 -410.09004 -410.09004 1.036569 -0.03657007 0.56316341 2.5831135 -410.09004 0 1243900 -410.09004 -410.09004 -0.088407129 0.1943386 0.13502998 -0.59458997 -410.09004 0 1244000 -410.09004 -410.09004 0.0061246113 0.020944315 0.02909591 -0.031666392 -410.09004 0 1244100 -410.09004 -410.09004 0.018424328 0.025612935 0.033994106 -0.0043340556 -410.09004 0 1244200 -410.09004 -410.09004 0.0059745105 0.0033244944 0.018822932 -0.0042238945 -410.09004 0 1244300 -410.09004 -410.09004 0.00040515568 0.0004089906 0.00039059805 0.0004158784 -410.09004 0 1244400 -410.09004 -410.09004 9.6122669e-06 1.4420439e-05 5.0303319e-06 9.3860301e-06 -410.09004 0 1244500 -410.09004 -410.09004 6.3794462e-09 6.0913457e-09 6.2885239e-09 6.758469e-09 -410.09004 0 1244600 -410.09004 -410.09004 -1.920275e-09 3.4110724e-10 -3.27836e-09 -2.8235724e-09 -410.09004 0 1244617 -410.09004 -410.09004 3.4347981e-09 -2.4749357e-09 -1.8375615e-09 1.4616892e-08 -410.09004 0 Loop time of 1.62007 on 1 procs for 1061 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.085143472 -410.090035668 -410.090035668 Force two-norm initial, final = 0.93614 1.28863e-11 Force max component initial, final = 0.858021 1.25189e-11 Final line search alpha, max atom move = 1 1.25189e-11 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.374 | 1.374 | 1.374 | 0.0 | 84.81 Neigh | 0.039597 | 0.039597 | 0.039597 | 0.0 | 2.44 Comm | 0.057854 | 0.057854 | 0.057854 | 0.0 | 3.57 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0012214 | 0.0012214 | 0.0012214 | 0.0 | 0.08 Other | | 0.1472 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22756 ave 22756 max 22756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22756 Ave neighs/atom = 196.172 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 : 1244617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244617 -410.00513 -410.00513 208.34799 -330.29732 -57.222919 1012.5642 -410.00513 0 1244700 -410.00987 -410.00987 -57.040205 -35.473415 -22.994206 -112.65299 -410.00987 0 1244800 -410.00991 -410.00991 1.3542034 1.752926 3.7659666 -1.4562823 -410.00991 0 1244900 -410.00991 -410.00991 0.43778706 0.93690423 0.1128202 0.26363674 -410.00991 0 1245000 -410.00991 -410.00991 0.29329765 0.41414375 0.35904245 0.10670674 -410.00991 0 1245100 -410.00991 -410.00991 0.0063061176 -0.0013603941 0.016357795 0.0039209525 -410.00991 0 1245200 -410.00991 -410.00991 0.0010464668 -0.0028420885 0.0041937652 0.0017877237 -410.00991 0 1245244 -410.00991 -410.00991 0.00039207972 0.00017635588 0.00018212463 0.00081775866 -410.00991 0 Loop time of 0.983013 on 1 procs for 627 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.005129699 -410.009908796 -410.009908796 Force two-norm initial, final = 0.957016 9.00747e-07 Force max component initial, final = 0.86761 7.00531e-07 Final line search alpha, max atom move = 1 7.00531e-07 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81635 | 0.81635 | 0.81635 | 0.0 | 83.05 Neigh | 0.0719 | 0.0719 | 0.0719 | 0.0 | 7.31 Comm | 0.02426 | 0.02426 | 0.02426 | 0.0 | 2.47 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.07 Other | | 0.06962 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22772 ave 22772 max 22772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22772 Ave neighs/atom = 196.31 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 : 1245244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245244 -410.03767 -410.03767 -71.295424 -35.415678 154.91627 -333.38686 -410.03767 0 1245300 -410.03821 -410.03821 5.6494585 20.793108 -0.98172302 -2.8630098 -410.03821 0 1245400 -410.03822 -410.03822 0.3980234 -0.21794375 1.9221113 -0.51009732 -410.03822 0 1245500 -410.03822 -410.03822 -0.21063892 -0.49824378 0.00095403263 -0.13462702 -410.03822 0 1245600 -410.03822 -410.03822 -0.00087150197 0.029016299 -0.012348723 -0.019282081 -410.03822 0 1245700 -410.03822 -410.03822 9.7077028e-07 -3.3787424e-06 3.7777654e-06 2.5132878e-06 -410.03822 0 1245703 -410.03822 -410.03822 9.7530175e-06 1.3086592e-05 1.6057035e-05 1.1542586e-07 -410.03822 0 Loop time of 0.646515 on 1 procs for 459 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.037669999 -410.038220397 -410.038220397 Force two-norm initial, final = 0.329441 2.90646e-08 Force max component initial, final = 0.285719 1.37587e-08 Final line search alpha, max atom move = 1 1.37587e-08 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51891 | 0.51891 | 0.51891 | 0.0 | 80.26 Neigh | 0.031933 | 0.031933 | 0.031933 | 0.0 | 4.94 Comm | 0.051174 | 0.051174 | 0.051174 | 0.0 | 7.92 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.08 Other | | 0.04388 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22792 ave 22792 max 22792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22792 Ave neighs/atom = 196.483 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245703 -409.95989 -409.95989 180.93342 -349.24357 -41.044613 933.08843 -409.95989 0 1245800 -409.96388 -409.96388 -34.717166 -21.296966 -56.34106 -26.513473 -409.96388 0 1245900 -409.9639 -409.9639 0.17168724 -0.30860952 0.63117578 0.19249547 -409.9639 0 1246000 -409.9639 -409.9639 0.84870537 0.099855978 1.7217943 0.72446579 -409.9639 0 1246100 -409.9639 -409.9639 -0.20509814 -0.40793179 -0.19140057 -0.015962077 -409.9639 0 1246200 -409.9639 -409.9639 -0.046953022 -0.034027879 -0.10038216 -0.0064490319 -409.9639 0 1246205 -409.9639 -409.9639 0.032892718 0.068319326 0.0068726824 0.023486145 -409.9639 0 Loop time of 0.714111 on 1 procs for 502 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.95988779 -409.963896788 -409.963896788 Force two-norm initial, final = 0.893113 7.00481e-05 Force max component initial, final = 0.799613 5.85725e-05 Final line search alpha, max atom move = 1 5.85725e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58867 | 0.58867 | 0.58867 | 0.0 | 82.43 Neigh | 0.043719 | 0.043719 | 0.043719 | 0.0 | 6.12 Comm | 0.016964 | 0.016964 | 0.016964 | 0.0 | 2.38 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.01 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.07 Other | | 0.06414 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22992 ave 22992 max 22992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22992 Ave neighs/atom = 198.207 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 : 1246205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246205 -409.89232 -409.89232 124.64604 -380.09452 -68.597769 822.63041 -409.89232 0 1246300 -409.89546 -409.89546 -2.5250936 -3.7761673 0.4682886 -4.2674019 -409.89546 0 1246400 -409.89547 -409.89547 -2.1039109 -1.7334817 -0.79571878 -3.7825321 -409.89547 0 1246500 -409.89547 -409.89547 0.36822489 -1.2667815 1.521942 0.84951413 -409.89547 0 1246564 -409.89547 -409.89547 -0.080246928 -0.03304051 -0.10467169 -0.10302858 -409.89547 0 Loop time of 0.429937 on 1 procs for 359 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.892321467 -409.895467733 -409.895467733 Force two-norm initial, final = 0.812823 0.00015334 Force max component initial, final = 0.705084 8.97238e-05 Final line search alpha, max atom move = 1 8.97238e-05 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36561 | 0.36561 | 0.36561 | 0.0 | 85.04 Neigh | 0.019683 | 0.019683 | 0.019683 | 0.0 | 4.58 Comm | 0.011804 | 0.011804 | 0.011804 | 0.0 | 2.75 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.08 Other | | 0.03245 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 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 : 1246564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246564 -409.83299 -409.83299 97.365569 -337.5909 -69.118298 698.80591 -409.83299 0 1246600 -409.83525 -409.83525 -7.2136335 -12.506887 -6.7013064 -2.4327066 -409.83525 0 1246700 -409.83532 -409.83532 -3.1940392 1.6067014 -8.3346037 -2.8542153 -409.83532 0 1246800 -409.83532 -409.83532 -0.50014256 -0.020315068 -1.0172888 -0.46282387 -409.83532 0 1246900 -409.83532 -409.83532 -0.073652934 -0.2901173 -0.027920977 0.097079481 -409.83532 0 1247000 -409.83532 -409.83532 -0.0055451194 0.002271881 0.0049073749 -0.023814614 -409.83532 0 1247100 -409.83532 -409.83532 -2.617646e-06 -1.7277538e-05 -6.6445247e-06 1.6069125e-05 -409.83532 0 1247200 -409.83532 -409.83532 -1.5529367e-07 4.4337027e-07 7.4246352e-07 -1.6517148e-06 -409.83532 0 1247300 -409.83532 -409.83532 2.0775603e-08 4.647541e-08 -2.9224772e-09 1.8773877e-08 -409.83532 0 1247343 -409.83532 -409.83532 -3.0959868e-09 -3.5414208e-09 9.5019115e-12 -5.7560414e-09 -409.83532 0 Loop time of 0.90677 on 1 procs for 779 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.832988901 -409.835322683 -409.835322683 Force two-norm initial, final = 0.697507 9.06556e-12 Force max component initial, final = 0.599035 4.93335e-12 Final line search alpha, max atom move = 1 4.93335e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77339 | 0.77339 | 0.77339 | 0.0 | 85.29 Neigh | 0.030132 | 0.030132 | 0.030132 | 0.0 | 3.32 Comm | 0.025906 | 0.025906 | 0.025906 | 0.0 | 2.86 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.09 Other | | 0.07638 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22996 ave 22996 max 22996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22996 Ave neighs/atom = 198.241 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 : 1247343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247343 -409.7838 -409.7838 64.210821 -287.42694 -72.460965 552.52037 -409.7838 0 1247400 -409.78531 -409.78531 10.771664 23.182923 1.3264943 7.8055742 -409.78531 0 1247500 -409.78533 -409.78533 -0.44498193 -0.40858982 -0.42818308 -0.4981729 -409.78533 0 1247600 -409.78533 -409.78533 -0.76798554 -1.4882409 0.34465357 -1.1603693 -409.78533 0 1247700 -409.78533 -409.78533 -0.032168407 -0.051951292 0.056680806 -0.10123474 -409.78533 0 1247800 -409.78533 -409.78533 0.036154807 0.031574347 -0.079589298 0.15647937 -409.78533 0 1247900 -409.78533 -409.78533 -0.012345751 -0.0055951706 -0.0090185842 -0.022423499 -409.78533 0 1248000 -409.78533 -409.78533 1.0430632e-05 -0.0023792343 -0.0016461104 0.0040566366 -409.78533 0 1248022 -409.78533 -409.78533 0.0014708521 0.0017002222 0.0015234907 0.0011888434 -409.78533 0 Loop time of 0.770336 on 1 procs for 679 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.783801021 -409.785328637 -409.785328637 Force two-norm initial, final = 0.56199 2.59493e-06 Force max component initial, final = 0.473692 1.45802e-06 Final line search alpha, max atom move = 1 1.45802e-06 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6575 | 0.6575 | 0.6575 | 0.0 | 85.35 Neigh | 0.026346 | 0.026346 | 0.026346 | 0.0 | 3.42 Comm | 0.022121 | 0.022121 | 0.022121 | 0.0 | 2.87 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.09 Other | | 0.06355 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22988 ave 22988 max 22988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22988 Ave neighs/atom = 198.172 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 : 1248022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248022 -409.74597 -409.74597 40.456864 -219.6746 -69.004098 410.04929 -409.74597 0 1248100 -409.74683 -409.74683 -10.924757 -27.952543 -19.299331 14.477604 -409.74683 0 1248200 -409.74684 -409.74684 1.0169058 1.585324 1.5296044 -0.064211079 -409.74684 0 1248300 -409.74684 -409.74684 0.85323364 0.63126218 0.80727572 1.121163 -409.74684 0 1248400 -409.74684 -409.74684 0.02141001 0.012346874 0.010457123 0.041426033 -409.74684 0 1248500 -409.74684 -409.74684 -0.011891843 -0.014789726 -0.010025913 -0.010859889 -409.74684 0 1248600 -409.74684 -409.74684 0.00092028494 0.0014192511 0.00074913231 0.00059247139 -409.74684 0 1248700 -409.74684 -409.74684 -4.3067373e-05 -2.9551334e-05 -7.586528e-05 -2.3785503e-05 -409.74684 0 1248800 -409.74684 -409.74684 -2.0668245e-09 1.4905277e-08 7.999126e-09 -2.9104876e-08 -409.74684 0 1248900 -409.74684 -409.74684 -2.3482187e-08 -5.2958693e-08 -3.1145802e-08 1.3657936e-08 -409.74684 0 1248982 -409.74684 -409.74684 2.0048801e-09 4.4923555e-09 -7.4886757e-10 2.2711524e-09 -409.74684 0 Loop time of 1.09416 on 1 procs for 960 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.745967537 -409.746838448 -409.746838448 Force two-norm initial, final = 0.42203 4.53763e-12 Force max component initial, final = 0.351579 3.85248e-12 Final line search alpha, max atom move = 1 3.85248e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95035 | 0.95035 | 0.95035 | 0.0 | 86.86 Neigh | 0.020436 | 0.020436 | 0.020436 | 0.0 | 1.87 Comm | 0.030246 | 0.030246 | 0.030246 | 0.0 | 2.76 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.0009768 | 0.0009768 | 0.0009768 | 0.0 | 0.09 Other | | 0.09198 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22984 ave 22984 max 22984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22984 Ave neighs/atom = 198.138 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 : 1248982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248982 -409.72015 -409.72015 26.087545 -138.54795 -58.861386 275.67197 -409.72015 0 1249000 -409.72051 -409.72051 -11.726953 -10.619707 -14.666281 -9.8948719 -409.72051 0 1249100 -409.72055 -409.72055 1.0071423 0.80413009 0.85411874 1.3631781 -409.72055 0 1249200 -409.72055 -409.72055 0.87546858 0.86332517 1.608247 0.15483361 -409.72055 0 1249300 -409.72055 -409.72055 0.50933427 -0.27881565 0.87442538 0.9323931 -409.72055 0 1249400 -409.72055 -409.72055 0.11554935 0.052078574 0.12720318 0.16736628 -409.72055 0 1249500 -409.72055 -409.72055 0.0050814846 0.0066734042 0.0018750306 0.006696019 -409.72055 0 1249600 -409.72055 -409.72055 0.00026512184 0.00024161137 0.00047229692 8.1457242e-05 -409.72055 0 1249700 -409.72055 -409.72055 -4.7920512e-06 -5.3112364e-06 -3.747853e-06 -5.3170642e-06 -409.72055 0 1249734 -409.72055 -409.72055 7.4148226e-08 -5.8391097e-07 9.6127133e-07 -1.5491568e-07 -409.72055 0 Loop time of 0.890412 on 1 procs for 752 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.720151457 -409.720551287 -409.720551287 Force two-norm initial, final = 0.282285 9.9824e-10 Force max component initial, final = 0.236378 8.24295e-10 Final line search alpha, max atom move = 1 8.24295e-10 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77371 | 0.77371 | 0.77371 | 0.0 | 86.89 Neigh | 0.014296 | 0.014296 | 0.014296 | 0.0 | 1.61 Comm | 0.024763 | 0.024763 | 0.024763 | 0.0 | 2.78 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.03 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.09 Other | | 0.07662 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22988 ave 22988 max 22988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22988 Ave neighs/atom = 198.172 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 : 1249734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249734 -409.70675 -409.70675 11.223629 -54.994909 -49.063346 137.72914 -409.70675 0 1249800 -409.70685 -409.70685 -1.1219025 0.023745268 -0.3531814 -3.0362712 -409.70685 0 1249900 -409.70685 -409.70685 0.20642697 0.24866471 0.28757606 0.083040123 -409.70685 0 1250000 -409.70685 -409.70685 0.00071629703 0.00098828733 0.00034682204 0.00081378171 -409.70685 0 1250036 -409.70685 -409.70685 0.00042655127 -0.003928866 0.0019095743 0.0032989455 -409.70685 0 Loop time of 0.349955 on 1 procs for 302 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 = -409.706746436 -409.706853767 -409.706853767 Force two-norm initial, final = 0.140994 5.40491e-06 Force max component initial, final = 0.118103 3.36913e-06 Final line search alpha, max atom move = 1 3.36913e-06 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29389 | 0.29389 | 0.29389 | 0.0 | 83.98 Neigh | 0.017309 | 0.017309 | 0.017309 | 0.0 | 4.95 Comm | 0.010224 | 0.010224 | 0.010224 | 0.0 | 2.92 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.02 Modify | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.09 Other | | 0.02817 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22976 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 198.069 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250036 -409.70593 -409.70593 -3.9551283 29.229739 -39.86795 -1.2271743 -409.70593 0 1250100 -409.70594 -409.70594 1.1588716 0.67827595 0.82316204 1.9751769 -409.70594 0 1250200 -409.70594 -409.70594 -0.062063261 -0.083010449 -0.042079531 -0.061099803 -409.70594 0 1250300 -409.70594 -409.70594 -0.0010695434 -0.00026962516 -0.0043748175 0.0014358124 -409.70594 0 1250400 -409.70594 -409.70594 1.4618568e-05 2.4744037e-05 3.2204371e-06 1.589123e-05 -409.70594 0 1250468 -409.70594 -409.70594 -1.6497413e-09 5.0187873e-08 -2.0315745e-08 -3.4821352e-08 -409.70594 0 Loop time of 0.527217 on 1 procs for 432 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.705934769 -409.705941939 -409.705941939 Force two-norm initial, final = 0.0438159 5.61507e-11 Force max component initial, final = 0.0341874 4.30356e-11 Final line search alpha, max atom move = 1 4.30356e-11 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46896 | 0.46896 | 0.46896 | 0.0 | 88.95 Neigh | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.17 Comm | 0.013669 | 0.013669 | 0.013669 | 0.0 | 2.59 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.09 Other | | 0.04317 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22964 ave 22964 max 22964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22964 Ave neighs/atom = 197.966 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 : 1250468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250468 -409.71776 -409.71776 -18.14186 113.60857 -30.731532 -137.30262 -409.71776 0 1250500 -409.71785 -409.71785 4.7626572 2.5337574 6.7671769 4.9870372 -409.71785 0 1250600 -409.71786 -409.71786 -0.27351814 0.070877662 -0.6159977 -0.27543439 -409.71786 0 1250700 -409.71786 -409.71786 0.011988883 0.0099902436 0.026600153 -0.00062374798 -409.71786 0 1250793 -409.71786 -409.71786 -0.00017752582 -0.00070963091 -0.00015605329 0.00033310675 -409.71786 0 Loop time of 0.438036 on 1 procs for 325 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.717755718 -409.71785767 -409.71785767 Force two-norm initial, final = 0.160372 9.09371e-07 Force max component initial, final = 0.117739 6.08456e-07 Final line search alpha, max atom move = 1 6.08456e-07 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37456 | 0.37456 | 0.37456 | 0.0 | 85.51 Neigh | 0.0094779 | 0.0094779 | 0.0094779 | 0.0 | 2.16 Comm | 0.020896 | 0.020896 | 0.020896 | 0.0 | 4.77 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.08 Other | | 0.03267 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22976 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 198.069 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 : 1250793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250793 -409.74211 -409.74211 -30.061014 197.70427 -21.116373 -266.77094 -409.74211 0 1250800 -409.7424 -409.7424 6.7501195 -12.811095 -0.56725573 33.628709 -409.7424 0 1250900 -409.74249 -409.74249 -2.2038933 -4.4677082 0.29949639 -2.4434682 -409.74249 0 1251000 -409.74249 -409.74249 0.12622499 0.085699513 0.15751299 0.13546246 -409.74249 0 1251100 -409.74249 -409.74249 0.48287786 -0.10103929 0.54844096 1.0012319 -409.74249 0 1251200 -409.74249 -409.74249 -0.01831463 0.058261196 -0.037335449 -0.075869637 -409.74249 0 1251283 -409.74249 -409.74249 0.0030205289 0.0023066375 0.0041635331 0.0025914162 -409.74249 0 Loop time of 0.594011 on 1 procs for 490 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.742108809 -409.74249022 -409.74249022 Force two-norm initial, final = 0.296145 4.66017e-06 Force max component initial, final = 0.228754 3.57024e-06 Final line search alpha, max atom move = 1 3.57024e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51196 | 0.51196 | 0.51196 | 0.0 | 86.19 Neigh | 0.013185 | 0.013185 | 0.013185 | 0.0 | 2.22 Comm | 0.014876 | 0.014876 | 0.014876 | 0.0 | 2.50 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.08 Other | | 0.05341 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22976 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 198.069 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 : 1251283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251283 -409.77872 -409.77872 -38.346485 281.15465 -10.45486 -385.73924 -409.77872 0 1251300 -409.77948 -409.77948 -6.4768491 3.6792072 -5.8533032 -17.256451 -409.77948 0 1251400 -409.77955 -409.77955 0.47901373 5.7261862 -1.5344453 -2.7546997 -409.77955 0 1251500 -409.77955 -409.77955 0.51505951 1.0591595 0.99569397 -0.50967492 -409.77955 0 1251600 -409.77955 -409.77955 0.29682636 0.72333033 0.24918356 -0.082034811 -409.77955 0 1251700 -409.77955 -409.77955 0.00031634917 -0.0041326625 0.0062410461 -0.0011593361 -409.77955 0 1251765 -409.77955 -409.77955 1.8420116e-07 -9.9144921e-07 1.104358e-05 -9.4995277e-06 -409.77955 0 Loop time of 0.54752 on 1 procs for 482 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.778724456 -409.779546175 -409.779546175 Force two-norm initial, final = 0.425554 1.9802e-08 Force max component initial, final = 0.330753 9.46939e-09 Final line search alpha, max atom move = 1 9.46939e-09 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46362 | 0.46362 | 0.46362 | 0.0 | 84.68 Neigh | 0.023324 | 0.023324 | 0.023324 | 0.0 | 4.26 Comm | 0.015735 | 0.015735 | 0.015735 | 0.0 | 2.87 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.09 Other | | 0.04427 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22960 ave 22960 max 22960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22960 Ave neighs/atom = 197.931 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 : 1251765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251765 -409.8271 -409.8271 -40.45317 364.87367 2.1054693 -488.33865 -409.8271 0 1251800 -409.82842 -409.82842 -37.071974 -62.142364 -14.979398 -34.09416 -409.82842 0 1251900 -409.82847 -409.82847 -4.4035939 1.4900769 -3.4769595 -11.223899 -409.82847 0 1252000 -409.82848 -409.82848 -0.0071061772 -2.807875 -3.4182071 6.2047635 -409.82848 0 1252100 -409.82848 -409.82848 -0.28105288 -0.03833844 -0.4957671 -0.3090531 -409.82848 0 1252200 -409.82848 -409.82848 0.31006603 0.40266468 0.11614843 0.41138499 -409.82848 0 1252295 -409.82848 -409.82848 -0.0054983291 0.00035951079 0.0014394764 -0.018293975 -409.82848 0 Loop time of 0.669358 on 1 procs for 530 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.827099856 -409.828482395 -409.828482395 Force two-norm initial, final = 0.543711 2.27347e-05 Force max component initial, final = 0.4187 1.56875e-05 Final line search alpha, max atom move = 1 1.56875e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5128 | 0.5128 | 0.5128 | 0.0 | 76.61 Neigh | 0.085271 | 0.085271 | 0.085271 | 0.0 | 12.74 Comm | 0.021699 | 0.021699 | 0.021699 | 0.0 | 3.24 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.08 Other | | 0.04892 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22952 ave 22952 max 22952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22952 Ave neighs/atom = 197.862 Neighbor list builds = 174 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 : 1252295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252295 -409.88616 -409.88616 -68.73274 402.82657 9.713984 -618.73877 -409.88616 0 1252300 -409.88768 -409.88768 -163.92005 121.92158 -311.04211 -302.63962 -409.88768 0 1252400 -409.88827 -409.88827 0.91569325 -1.6203475 4.5022957 -0.13486848 -409.88827 0 1252500 -409.88827 -409.88827 -0.046448895 -0.018481132 -0.26072786 0.13986231 -409.88827 0 1252600 -409.88827 -409.88827 -0.63332896 -0.57646714 -0.96403374 -0.35948599 -409.88827 0 1252700 -409.88827 -409.88827 0.14883134 0.18825691 0.3124466 -0.054209491 -409.88827 0 1252800 -409.88827 -409.88827 0.0089746275 0.0022709026 0.0039142644 0.020738715 -409.88827 0 1252900 -409.88827 -409.88827 0.00091705053 0.002011494 -0.00071521314 0.0014548707 -409.88827 0 1252961 -409.88827 -409.88827 -0.00023041533 5.0453128e-05 -0.00035236762 -0.00038933151 -409.88827 0 Loop time of 0.747605 on 1 procs for 666 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.886160187 -409.888267572 -409.888267572 Force two-norm initial, final = 0.658751 4.99171e-07 Force max component initial, final = 0.530462 3.33846e-07 Final line search alpha, max atom move = 1 3.33846e-07 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64293 | 0.64293 | 0.64293 | 0.0 | 86.00 Neigh | 0.022806 | 0.022806 | 0.022806 | 0.0 | 3.05 Comm | 0.020651 | 0.020651 | 0.020651 | 0.0 | 2.76 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.08 Other | | 0.06046 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22976 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 198.069 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 : 1252961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252961 -409.95406 -409.95406 -93.795554 429.06792 19.729879 -730.18446 -409.95406 0 1253000 -409.95683 -409.95683 39.832351 32.043695 -5.1084476 92.561807 -409.95683 0 1253100 -409.95693 -409.95693 -5.3235312 -4.7387095 -5.1690182 -6.0628658 -409.95693 0 1253200 -409.95693 -409.95693 -0.37454329 0.75878917 0.58335333 -2.4657724 -409.95693 0 1253300 -409.95693 -409.95693 -0.60800457 -0.89024965 -1.0667127 0.13294863 -409.95693 0 1253400 -409.95693 -409.95693 0.0014329037 0.0032259978 0.0017760226 -0.00070330922 -409.95693 0 1253500 -409.95693 -409.95693 0.0014777507 0.0040829942 -0.0024432002 0.0027934582 -409.95693 0 1253600 -409.95693 -409.95693 3.9324566e-06 2.786118e-06 -9.2142376e-06 1.822549e-05 -409.95693 0 1253700 -409.95693 -409.95693 1.5154103e-09 -1.0640454e-08 -8.6318741e-09 2.3818559e-08 -409.95693 0 1253800 -409.95693 -409.95693 -7.7278963e-09 -1.5259266e-08 -1.3814833e-09 -6.5429391e-09 -409.95693 0 1253864 -409.95693 -409.95693 -3.4153228e-10 -8.8070413e-10 -8.8526064e-10 7.4136794e-10 -409.95693 0 Loop time of 1.07196 on 1 procs for 903 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.954062303 -409.956927433 -409.956927433 Force two-norm initial, final = 0.755765 1.62296e-12 Force max component initial, final = 0.625942 7.5885e-13 Final line search alpha, max atom move = 1 7.5885e-13 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89734 | 0.89734 | 0.89734 | 0.0 | 83.71 Neigh | 0.055031 | 0.055031 | 0.055031 | 0.0 | 5.13 Comm | 0.031483 | 0.031483 | 0.031483 | 0.0 | 2.94 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.08 Other | | 0.08705 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22772 ave 22772 max 22772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22772 Ave neighs/atom = 196.31 Neighbor list builds = 116 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 : 1253864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253864 -410.028 -410.028 -149.26836 370.41124 11.57108 -829.78739 -410.028 0 1253900 -410.03134 -410.03134 115.76492 124.35601 166.01455 56.924201 -410.03134 0 1254000 -410.03164 -410.03164 8.0952765 10.384003 11.339358 2.5624684 -410.03164 0 1254100 -410.03165 -410.03165 0.7014605 1.6866642 1.9639025 -1.5461852 -410.03165 0 1254200 -410.03165 -410.03165 0.16953361 0.18913073 0.27254085 0.046929271 -410.03165 0 1254300 -410.03165 -410.03165 0.0027637935 1.7719709e-06 0.0117463 -0.0034566915 -410.03165 0 1254351 -410.03165 -410.03165 -0.012901645 -0.0396183 0.0023779255 -0.0014645615 -410.03165 0 Loop time of 0.591889 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 = -410.027998879 -410.031648739 -410.031648739 Force two-norm initial, final = 0.812999 3.43557e-05 Force max component initial, final = 0.711234 3.39421e-05 Final line search alpha, max atom move = 1 3.39421e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45801 | 0.45801 | 0.45801 | 0.0 | 77.38 Neigh | 0.070625 | 0.070625 | 0.070625 | 0.0 | 11.93 Comm | 0.018982 | 0.018982 | 0.018982 | 0.0 | 3.21 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.08 Other | | 0.04368 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22757 ave 22757 max 22757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22757 Ave neighs/atom = 196.181 Neighbor list builds = 141 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254351 -410.10537 -410.10537 -195.20374 301.03391 19.14594 -905.79107 -410.10537 0 1254400 -410.10942 -410.10942 -185.54613 -135.37427 -290.82969 -130.43442 -410.10942 0 1254500 -410.1096 -410.1096 -0.16481926 -0.78866603 -0.67640948 0.97061774 -410.1096 0 1254600 -410.1096 -410.1096 1.5648562 2.6430801 2.4873022 -0.43581355 -410.1096 0 1254700 -410.1096 -410.1096 -0.54594847 -1.4410176 -1.2392355 1.0424077 -410.1096 0 1254800 -410.1096 -410.1096 0.08913875 0.10994493 0.17237185 -0.014900527 -410.1096 0 1254900 -410.1096 -410.1096 0.017499302 -0.01259504 0.027553618 0.037539329 -410.1096 0 1254995 -410.1096 -410.1096 -0.046748898 -0.0008044462 -0.041404896 -0.098037351 -410.1096 0 Loop time of 0.756398 on 1 procs for 644 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.105373694 -410.109598384 -410.109598384 Force two-norm initial, final = 0.854614 0.000107182 Force max component initial, final = 0.776243 8.40335e-05 Final line search alpha, max atom move = 1 8.40335e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62739 | 0.62739 | 0.62739 | 0.0 | 82.94 Neigh | 0.045782 | 0.045782 | 0.045782 | 0.0 | 6.05 Comm | 0.022326 | 0.022326 | 0.022326 | 0.0 | 2.95 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.08 Other | | 0.06014 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22772 ave 22772 max 22772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22772 Ave neighs/atom = 196.31 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 : 1254995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254995 -410.183 -410.183 -250.02239 174.44461 27.785304 -952.29709 -410.183 0 1255000 -410.18621 -410.18621 -61.974565 -117.26318 229.29751 -297.95803 -410.18621 0 1255100 -410.1875 -410.1875 -7.0218225 -1.1104603 -12.326909 -7.6280984 -410.1875 0 1255200 -410.18751 -410.18751 0.35691144 1.2731622 2.8141347 -3.0165627 -410.18751 0 1255300 -410.18751 -410.18751 0.1297245 0.11996855 0.10914368 0.16006128 -410.18751 0 1255400 -410.18751 -410.18751 0.042365213 0.021984103 0.047410044 0.057701491 -410.18751 0 1255500 -410.18751 -410.18751 0.013359341 0.020129692 0.018008664 0.0019396682 -410.18751 0 1255600 -410.18751 -410.18751 0.055004255 0.044122116 0.055960226 0.064930424 -410.18751 0 1255700 -410.18751 -410.18751 0.0066390765 0.0072102195 0.0050973194 0.0076096906 -410.18751 0 1255707 -410.18751 -410.18751 -0.0055846546 -0.0012511839 0.00022763091 -0.015730411 -410.18751 0 Loop time of 0.830291 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 = -410.183003657 -410.187507533 -410.187507533 Force two-norm initial, final = 0.866953 2.26441e-05 Force max component initial, final = 0.815923 1.34801e-05 Final line search alpha, max atom move = 1 1.34801e-05 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70009 | 0.70009 | 0.70009 | 0.0 | 84.32 Neigh | 0.039 | 0.039 | 0.039 | 0.0 | 4.70 Comm | 0.023935 | 0.023935 | 0.023935 | 0.0 | 2.88 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.09 Other | | 0.06634 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22776 ave 22776 max 22776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22776 Ave neighs/atom = 196.345 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 : 1255707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255707 -410.25759 -410.25759 -317.64604 -1.804484 12.155303 -963.28895 -410.25759 0 1255800 -410.26189 -410.26189 2.0607988 -3.6251018 14.636936 -4.8294383 -410.26189 0 1255900 -410.26193 -410.26193 0.44286045 -3.0145084 2.9074523 1.4356374 -410.26193 0 1256000 -410.26193 -410.26193 -0.54517046 0.465049 -1.2153503 -0.88521013 -410.26193 0 1256100 -410.26193 -410.26193 -0.010713956 -0.047870822 0.013160533 0.00256842 -410.26193 0 1256200 -410.26193 -410.26193 -0.001779816 -0.0028114769 0.0049057904 -0.0074337616 -410.26193 0 1256300 -410.26193 -410.26193 0.0016056493 -0.0013501345 0.0044969148 0.0016701677 -410.26193 0 1256400 -410.26193 -410.26193 -5.7824105e-05 -0.00042333693 0.00016580997 8.4054642e-05 -410.26193 0 1256500 -410.26193 -410.26193 2.7521633e-08 6.6730172e-08 -8.2487456e-08 9.8322183e-08 -410.26193 0 1256600 -410.26193 -410.26193 -3.6113435e-12 -6.1827258e-10 -2.3106386e-09 2.9180771e-09 -410.26193 0 1256633 -410.26193 -410.26193 -9.6229023e-10 -1.3767354e-09 -2.3880407e-09 8.7790542e-10 -410.26193 0 Loop time of 1.22642 on 1 procs for 926 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.257586264 -410.261927216 -410.261927216 Force two-norm initial, final = 0.860184 2.99568e-12 Force max component initial, final = 0.825121 2.04488e-12 Final line search alpha, max atom move = 1 2.04488e-12 Iterations, force evaluations = 926 1851 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0653 | 1.0653 | 1.0653 | 0.0 | 86.86 Neigh | 0.042673 | 0.042673 | 0.042673 | 0.0 | 3.48 Comm | 0.030633 | 0.030633 | 0.030633 | 0.0 | 2.50 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.08 Other | | 0.08668 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 Neighbor list builds = 89 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256633 -410.3238 -410.3238 -303.96665 -94.973103 47.594872 -864.52171 -410.3238 0 1256700 -410.327 -410.327 62.016109 24.777205 25.417895 135.85323 -410.327 0 1256800 -410.3271 -410.3271 6.0962179 -5.6083662 -3.2956902 27.19271 -410.3271 0 1256900 -410.32711 -410.32711 0.95998505 4.8156854 1.3084789 -3.2442092 -410.32711 0 1257000 -410.32711 -410.32711 0.53432988 1.1405625 0.41972885 0.042698285 -410.32711 0 1257100 -410.32711 -410.32711 0.0067316073 0.0013398837 0.0046679062 0.014187032 -410.32711 0 1257200 -410.32711 -410.32711 0.00021707708 0.00022506127 0.00018082703 0.00024534296 -410.32711 0 1257300 -410.32711 -410.32711 0.00020704771 0.00023999452 0.00020109837 0.00018005024 -410.32711 0 1257343 -410.32711 -410.32711 -6.0844835e-07 -3.5849592e-07 1.7963219e-07 -1.6464813e-06 -410.32711 0 Loop time of 1.16843 on 1 procs for 710 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.323796516 -410.327112237 -410.327112237 Force two-norm initial, final = 0.775065 5.13304e-09 Force max component initial, final = 0.7403 1.41007e-09 Final line search alpha, max atom move = 1 1.41007e-09 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85527 | 0.85527 | 0.85527 | 0.0 | 73.20 Neigh | 0.19476 | 0.19476 | 0.19476 | 0.0 | 16.67 Comm | 0.03092 | 0.03092 | 0.03092 | 0.0 | 2.65 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.06 Other | | 0.08656 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22840 ave 22840 max 22840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22840 Ave neighs/atom = 196.897 Neighbor list builds = 266 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257343 -410.37529 -410.37529 -245.81239 -189.59176 90.169454 -638.01488 -410.37529 0 1257400 -410.37703 -410.37703 -5.2384083 4.3165754 0.78887313 -20.820673 -410.37703 0 1257500 -410.37708 -410.37708 -2.468638 -0.60712266 -2.5582064 -4.240585 -410.37708 0 1257600 -410.37708 -410.37708 -0.21715662 -0.22062491 -0.17412666 -0.25671828 -410.37708 0 1257700 -410.37708 -410.37708 -0.041766514 1.0854215 -0.4722755 -0.73844551 -410.37708 0 1257800 -410.37708 -410.37708 0.010341038 0.018354939 0.018959039 -0.0062908641 -410.37708 0 1257900 -410.37708 -410.37708 0.0015681503 -0.0021658478 0.0043774219 0.0024928768 -410.37708 0 1258000 -410.37708 -410.37708 0.00026275235 -8.1026034e-05 0.0010053907 -0.00013610758 -410.37708 0 1258100 -410.37708 -410.37708 1.4089845e-07 8.4136579e-07 -3.8579474e-07 -3.2875708e-08 -410.37708 0 1258200 -410.37708 -410.37708 -2.3390005e-10 -8.4005017e-09 4.1736192e-09 3.5251823e-09 -410.37708 0 1258252 -410.37708 -410.37708 -7.595559e-10 2.8744842e-09 -3.413413e-09 -1.7397389e-09 -410.37708 0 Loop time of 1.27136 on 1 procs for 909 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.375287002 -410.377082058 -410.377082058 Force two-norm initial, final = 0.596152 5.31717e-12 Force max component initial, final = 0.546199 2.92132e-12 Final line search alpha, max atom move = 1 2.92132e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1062 | 1.1062 | 1.1062 | 0.0 | 87.01 Neigh | 0.023257 | 0.023257 | 0.023257 | 0.0 | 1.83 Comm | 0.032125 | 0.032125 | 0.032125 | 0.0 | 2.53 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.0009613 | 0.0009613 | 0.0009613 | 0.0 | 0.08 Other | | 0.1086 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4718 ave 4718 max 4718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22824 ave 22824 max 22824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22824 Ave neighs/atom = 196.759 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 : 1258252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258252 -410.40476 -410.40476 -160.9062 -260.6234 137.94527 -360.04046 -410.40476 0 1258300 -410.40533 -410.40533 10.389207 12.138283 11.822449 7.2068901 -410.40533 0 1258400 -410.40534 -410.40534 -3.2849069 -5.6469412 -0.97702632 -3.2307531 -410.40534 0 1258500 -410.40534 -410.40534 -2.2512913 -2.0923426 -2.036163 -2.6253682 -410.40534 0 1258600 -410.40534 -410.40534 -0.42559507 0.13242386 -0.60875391 -0.80045517 -410.40534 0 1258700 -410.40534 -410.40534 -1.2631621 -0.095441523 -1.2461763 -2.4478685 -410.40534 0 1258800 -410.40534 -410.40534 -0.082317995 -0.10045345 -0.15459781 0.0080972679 -410.40534 0 1258900 -410.40534 -410.40534 0.014767687 -0.010311164 0.088274751 -0.033660526 -410.40534 0 1259000 -410.40534 -410.40534 0.0037929019 0.0036035875 0.002128007 0.0056471113 -410.40534 0 1259100 -410.40534 -410.40534 6.218997e-05 0.00025401701 -9.3627775e-05 2.6180674e-05 -410.40534 0 1259200 -410.40534 -410.40534 1.1038657e-07 -5.5107318e-07 7.1281316e-07 1.6941972e-07 -410.40534 0 1259300 -410.40534 -410.40534 -2.3351096e-09 -4.1468349e-09 -7.9383997e-10 -2.064654e-09 -410.40534 0 1259378 -410.40534 -410.40534 1.2736249e-09 -2.1504983e-09 6.6134413e-10 5.3100288e-09 -410.40534 0 Loop time of 1.55118 on 1 procs for 1126 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.404757407 -410.405342737 -410.405342737 Force two-norm initial, final = 0.408031 5.21754e-12 Force max component initial, final = 0.308172 4.54518e-12 Final line search alpha, max atom move = 1 4.54518e-12 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3503 | 1.3503 | 1.3503 | 0.0 | 87.05 Neigh | 0.026115 | 0.026115 | 0.026115 | 0.0 | 1.68 Comm | 0.042234 | 0.042234 | 0.042234 | 0.0 | 2.72 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.0011704 | 0.0011704 | 0.0011704 | 0.0 | 0.08 Other | | 0.1311 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22816 ave 22816 max 22816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22816 Ave neighs/atom = 196.69 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 : 1259378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259378 -410.40914 -410.40914 -44.190812 -270.16216 192.91829 -55.328566 -410.40914 0 1259400 -410.40921 -410.40921 -0.11951441 -1.4764106 1.2050875 -0.08722012 -410.40921 0 1259500 -410.40922 -410.40922 0.52422783 -0.19302881 0.44802506 1.3176873 -410.40922 0 1259600 -410.40922 -410.40922 -2.469823 -0.15970773 -2.9473366 -4.3024246 -410.40922 0 1259700 -410.40922 -410.40922 -0.1080124 -0.07895062 -0.08804289 -0.15704368 -410.40922 0 1259800 -410.40922 -410.40922 -0.040652348 -0.061775301 -0.04298372 -0.017198023 -410.40922 0 1259900 -410.40922 -410.40922 -0.026652276 -0.041265195 -0.011005883 -0.027685751 -410.40922 0 1260000 -410.40922 -410.40922 0.007006101 0.035244727 -0.016357325 0.0021309009 -410.40922 0 1260089 -410.40922 -410.40922 -0.00022987649 -0.00024308642 -0.0050734421 0.004626899 -410.40922 0 Loop time of 0.80209 on 1 procs for 711 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.409140125 -410.409218175 -410.409218175 Force two-norm initial, final = 0.289005 6.03636e-06 Force max component initial, final = 0.231216 4.34117e-06 Final line search alpha, max atom move = 1 4.34117e-06 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69874 | 0.69874 | 0.69874 | 0.0 | 87.11 Neigh | 0.0056257 | 0.0056257 | 0.0056257 | 0.0 | 0.70 Comm | 0.021338 | 0.021338 | 0.021338 | 0.0 | 2.66 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.09 Other | | 0.07557 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22836 ave 22836 max 22836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22836 Ave neighs/atom = 196.862 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 : 1260089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260089 -410.39022 -410.39022 66.196308 -270.08085 239.19391 229.47586 -410.39022 0 1260100 -410.39051 -410.39051 -33.999471 -75.690532 -75.410485 49.102604 -410.39051 0 1260200 -410.39058 -410.39058 -3.0171372 -3.7475411 -6.7490089 1.4451383 -410.39058 0 1260300 -410.39058 -410.39058 -3.9023626 -4.6711113 -7.8551134 0.8191368 -410.39058 0 1260400 -410.39058 -410.39058 -0.6084956 -0.72066404 -1.1830515 0.078228787 -410.39058 0 1260500 -410.39058 -410.39058 1.4754351 0.9210826 0.33640846 3.1688143 -410.39058 0 1260600 -410.39058 -410.39058 0.43081277 0.24473029 0.0063168824 1.0413911 -410.39058 0 1260700 -410.39058 -410.39058 0.29044604 0.20136145 0.11732568 0.55265099 -410.39058 0 1260800 -410.39058 -410.39058 0.17504372 0.22829009 0.39953551 -0.10269445 -410.39058 0 1260900 -410.39058 -410.39058 -0.46394935 -0.76931269 -1.1850084 0.562473 -410.39058 0 1260988 -410.39058 -410.39058 0.020202883 0.029426014 0.012129323 0.019053312 -410.39058 0 Loop time of 1.15383 on 1 procs for 899 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.39021832 -410.390582155 -410.390582155 Force two-norm initial, final = 0.373073 3.20256e-05 Force max component initial, final = 0.231141 2.51905e-05 Final line search alpha, max atom move = 1 2.51905e-05 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97041 | 0.97041 | 0.97041 | 0.0 | 84.10 Neigh | 0.060841 | 0.060841 | 0.060841 | 0.0 | 5.27 Comm | 0.031939 | 0.031939 | 0.031939 | 0.0 | 2.77 Output | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.04 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.08 Other | | 0.08925 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22660 ave 22660 max 22660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22660 Ave neighs/atom = 195.345 Neighbor list builds = 116 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 : 1260988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260988 -410.35348 -410.35348 149.24803 -283.21906 272.90842 458.05472 -410.35348 0 1261000 -410.3544 -410.3544 73.097358 80.02974 262.50987 -123.24754 -410.3544 0 1261100 -410.35455 -410.35455 10.698768 3.0985132 -2.5624949 31.560287 -410.35455 0 1261200 -410.35457 -410.35457 1.7199167 0.62339294 -0.93867378 5.4750308 -410.35457 0 1261300 -410.35457 -410.35457 2.3119743 1.5252786 0.62622363 4.7844206 -410.35457 0 1261400 -410.35457 -410.35457 -0.17865567 -0.12063796 -0.057536512 -0.35779253 -410.35457 0 1261500 -410.35457 -410.35457 -0.23714334 -0.13420377 0.0041778773 -0.58140412 -410.35457 0 1261600 -410.35457 -410.35457 -0.21105158 -0.11232378 0.028386199 -0.54921717 -410.35457 0 1261700 -410.35457 -410.35457 0.01180056 0.028262109 0.068932759 -0.061793188 -410.35457 0 1261800 -410.35457 -410.35457 -0.018799731 -0.044023607 0.0039628366 -0.016338424 -410.35457 0 1261900 -410.35457 -410.35457 0.0045737928 0.0036440488 0.0060455267 0.0040318028 -410.35457 0 1262000 -410.35457 -410.35457 2.7090669e-07 -2.7976072e-06 1.54778e-05 -1.1867473e-05 -410.35457 0 1262052 -410.35457 -410.35457 9.5306133e-07 -4.3301712e-06 -8.0211583e-06 1.5210513e-05 -410.35457 0 Loop time of 1.5547 on 1 procs for 1064 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.353481245 -410.3545664 -410.3545664 Force two-norm initial, final = 0.532768 1.64151e-08 Force max component initial, final = 0.392027 1.30164e-08 Final line search alpha, max atom move = 1 1.30164e-08 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.248 | 1.248 | 1.248 | 0.0 | 80.27 Neigh | 0.12432 | 0.12432 | 0.12432 | 0.0 | 8.00 Comm | 0.060774 | 0.060774 | 0.060774 | 0.0 | 3.91 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0010862 | 0.0010862 | 0.0010862 | 0.0 | 0.07 Other | | 0.1203 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22664 ave 22664 max 22664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22664 Ave neighs/atom = 195.379 Neighbor list builds = 208 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262052 -410.30508 -410.30508 177.57412 -364.75754 292.87887 604.60103 -410.30508 0 1262100 -410.3068 -410.3068 -9.2271832 -12.147531 -15.073691 -0.46032767 -410.3068 0 1262200 -410.30683 -410.30683 6.0171487 5.1022042 2.1098474 10.839394 -410.30683 0 1262300 -410.30683 -410.30683 -0.4083904 -0.33301767 -0.72663853 -0.165515 -410.30683 0 1262400 -410.30684 -410.30684 -0.029185968 0.036364517 -0.071898622 -0.052023798 -410.30684 0 1262500 -410.30684 -410.30684 -0.035770798 0.024794938 -0.10271782 -0.029389512 -410.30684 0 1262600 -410.30684 -410.30684 0.031667755 0.016979828 0.054481463 0.023541975 -410.30684 0 1262700 -410.30684 -410.30684 -0.0020649348 0.00068499232 -0.00419368 -0.0026861167 -410.30684 0 1262800 -410.30684 -410.30684 -0.0020816919 0.0070014715 -0.0040606535 -0.0091858936 -410.30684 0 1262900 -410.30684 -410.30684 9.0525766e-05 0.00016099908 -0.00058946715 0.00070004537 -410.30684 0 1263000 -410.30684 -410.30684 1.0307508e-05 -0.00013539051 0.00011712893 4.91841e-05 -410.30684 0 1263018 -410.30684 -410.30684 0.00024391239 0.00018610397 0.00018711452 0.00035851868 -410.30684 0 Loop time of 1.08388 on 1 procs for 966 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 = -410.305084449 -410.30683504 -410.30683504 Force two-norm initial, final = 0.674767 3.90477e-07 Force max component initial, final = 0.517489 3.06818e-07 Final line search alpha, max atom move = 1 3.06818e-07 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93983 | 0.93983 | 0.93983 | 0.0 | 86.71 Neigh | 0.02831 | 0.02831 | 0.02831 | 0.0 | 2.61 Comm | 0.029171 | 0.029171 | 0.029171 | 0.0 | 2.69 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.09 Other | | 0.08539 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22880 ave 22880 max 22880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22880 Ave neighs/atom = 197.241 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 : 1263018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263018 -410.2513 -410.2513 221.74619 -327.64876 301.89437 690.99296 -410.2513 0 1263100 -410.25344 -410.25344 18.76274 25.324103 5.1944265 25.769691 -410.25344 0 1263200 -410.25345 -410.25345 -5.3608496 -3.224003 -1.1340517 -11.724494 -410.25345 0 1263300 -410.25346 -410.25346 4.2944644 4.4309357 4.6414233 3.8110343 -410.25346 0 1263400 -410.25346 -410.25346 1.2401592 1.6904807 1.1843102 0.84568652 -410.25346 0 1263500 -410.25346 -410.25346 0.13161964 0.59584069 -0.060399483 -0.14058228 -410.25346 0 1263600 -410.25346 -410.25346 -0.006995497 -0.0089219808 -0.0067612383 -0.0053032719 -410.25346 0 1263700 -410.25346 -410.25346 -8.1776175e-05 9.1639924e-06 -0.00020694252 -4.7549994e-05 -410.25346 0 1263800 -410.25346 -410.25346 1.5670879e-08 1.9415486e-07 2.6646012e-07 -4.1360234e-07 -410.25346 0 1263900 -410.25346 -410.25346 7.8400362e-09 -1.7173002e-08 3.825427e-08 2.4388402e-09 -410.25346 0 1263987 -410.25346 -410.25346 9.6231402e-09 1.2017029e-08 1.0357198e-08 6.4951926e-09 -410.25346 0 Loop time of 1.17537 on 1 procs for 969 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.251301112 -410.253456589 -410.253456589 Force two-norm initial, final = 0.727212 1.72295e-11 Force max component initial, final = 0.5915 1.02918e-11 Final line search alpha, max atom move = 1 1.02918e-11 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97468 | 0.97468 | 0.97468 | 0.0 | 82.93 Neigh | 0.07153 | 0.07153 | 0.07153 | 0.0 | 6.09 Comm | 0.034642 | 0.034642 | 0.034642 | 0.0 | 2.95 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 0.09 Other | | 0.09333 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22848 ave 22848 max 22848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22848 Ave neighs/atom = 196.966 Neighbor list builds = 140 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 : 1263987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263987 -410.19819 -410.19819 250.18442 -264.95429 302.62412 712.88342 -410.19819 0 1264000 -410.20002 -410.20002 -14.335504 -24.9375 -21.405938 3.3369273 -410.20002 0 1264100 -410.20038 -410.20038 -4.6832827 -2.6411055 -3.4835973 -7.9251453 -410.20038 0 1264200 -410.20038 -410.20038 -0.38158575 -1.616198 0.30124734 0.1701934 -410.20038 0 1264300 -410.20038 -410.20038 -0.11273723 -0.060256884 -0.16959453 -0.10836028 -410.20038 0 1264400 -410.20038 -410.20038 0.019749218 0.0076098321 0.049360744 0.0022770767 -410.20038 0 1264446 -410.20038 -410.20038 -0.023654635 -0.0078384892 -0.04243443 -0.020690985 -410.20038 0 Loop time of 0.530357 on 1 procs for 459 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.198188353 -410.200379401 -410.200379401 Force two-norm initial, final = 0.724305 4.34765e-05 Force max component initial, final = 0.610344 3.63317e-05 Final line search alpha, max atom move = 1 3.63317e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44874 | 0.44874 | 0.44874 | 0.0 | 84.61 Neigh | 0.023502 | 0.023502 | 0.023502 | 0.0 | 4.43 Comm | 0.015181 | 0.015181 | 0.015181 | 0.0 | 2.86 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.09 Other | | 0.04234 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22836 ave 22836 max 22836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22836 Ave neighs/atom = 196.862 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 : 1264446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264446 -410.15052 -410.15052 241.58624 -223.70938 273.51307 674.95504 -410.15052 0 1264500 -410.15235 -410.15235 -7.1014876 -7.9745829 -14.721609 1.3917289 -410.15235 0 1264600 -410.1524 -410.1524 -1.4085483 4.6977017 4.0280634 -12.95141 -410.1524 0 1264700 -410.1524 -410.1524 0.1225596 0.12133286 0.041264315 0.20508161 -410.1524 0 1264800 -410.1524 -410.1524 -0.30569241 0.42487662 -0.97786122 -0.36409264 -410.1524 0 1264900 -410.1524 -410.1524 0.0093396584 0.013926428 0.01331718 0.00077536736 -410.1524 0 1265000 -410.1524 -410.1524 0.0040251555 -0.00091195937 0.010085412 0.0029020137 -410.1524 0 1265100 -410.1524 -410.1524 -0.00024145068 -0.00040386645 -0.00022523576 -9.5249825e-05 -410.1524 0 1265127 -410.1524 -410.1524 -1.0967498e-06 0.0001192146 -0.00018834969 6.584484e-05 -410.1524 0 Loop time of 0.784832 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 = -410.150523202 -410.152400369 -410.152400369 Force two-norm initial, final = 0.673294 2.00932e-07 Force max component initial, final = 0.577992 1.61301e-07 Final line search alpha, max atom move = 1 1.61301e-07 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66939 | 0.66939 | 0.66939 | 0.0 | 85.29 Neigh | 0.027888 | 0.027888 | 0.027888 | 0.0 | 3.55 Comm | 0.022401 | 0.022401 | 0.022401 | 0.0 | 2.85 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.08 Other | | 0.06436 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22828 ave 22828 max 22828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22828 Ave neighs/atom = 196.793 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 : 1265127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265127 -410.11174 -410.11174 193.74541 -210.2364 199.46163 592.01101 -410.11174 0 1265200 -410.11306 -410.11306 -33.496139 -49.802326 -42.743866 -7.9422256 -410.11306 0 1265300 -410.11307 -410.11307 -6.2064115 -2.801695 -5.4044655 -10.413074 -410.11307 0 1265400 -410.11307 -410.11307 0.44980948 1.0608513 0.53260545 -0.24402836 -410.11307 0 1265500 -410.11307 -410.11307 -0.051672617 -0.013653817 0.060031167 -0.2013952 -410.11307 0 1265600 -410.11307 -410.11307 0.041332472 0.070134816 0.025084791 0.028777809 -410.11307 0 1265700 -410.11307 -410.11307 -0.06439267 -0.05734284 -0.04254808 -0.09328709 -410.11307 0 1265800 -410.11307 -410.11307 4.8469786e-05 -0.00064348778 1.41166e-05 0.00077478054 -410.11307 0 1265900 -410.11307 -410.11307 1.4140199e-06 6.193999e-06 -4.4170902e-06 2.4651508e-06 -410.11307 0 1265966 -410.11307 -410.11307 7.355996e-09 -1.4190644e-07 3.6825204e-07 -2.0427761e-07 -410.11307 0 Loop time of 0.953391 on 1 procs for 839 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.111742992 -410.113073708 -410.113073708 Force two-norm initial, final = 0.580869 4.91323e-10 Force max component initial, final = 0.507073 3.15436e-10 Final line search alpha, max atom move = 1 3.15436e-10 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82453 | 0.82453 | 0.82453 | 0.0 | 86.48 Neigh | 0.021921 | 0.021921 | 0.021921 | 0.0 | 2.30 Comm | 0.026776 | 0.026776 | 0.026776 | 0.0 | 2.81 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.09 Other | | 0.07914 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22828 ave 22828 max 22828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22828 Ave neighs/atom = 196.793 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 : 1265966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265966 -410.08307 -410.08307 143.53305 -145.77226 127.45262 448.9188 -410.08307 0 1266000 -410.08378 -410.08378 8.6986309 3.9624636 12.74698 9.3864493 -410.08378 0 1266100 -410.08382 -410.08382 -4.4024364 -3.7282252 -3.7530239 -5.7260602 -410.08382 0 1266200 -410.08382 -410.08382 -0.29415357 -0.91763045 -0.23833506 0.27350481 -410.08382 0 1266300 -410.08382 -410.08382 -0.15852057 -0.40373423 0.29726026 -0.36908774 -410.08382 0 1266396 -410.08382 -410.08382 -0.019127358 -0.023897544 -0.015306794 -0.018177736 -410.08382 0 Loop time of 0.494021 on 1 procs for 430 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.083066032 -410.083821675 -410.083821675 Force two-norm initial, final = 0.430995 3.74881e-05 Force max component initial, final = 0.384576 2.04773e-05 Final line search alpha, max atom move = 1 2.04773e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41359 | 0.41359 | 0.41359 | 0.0 | 83.72 Neigh | 0.026053 | 0.026053 | 0.026053 | 0.0 | 5.27 Comm | 0.014402 | 0.014402 | 0.014402 | 0.0 | 2.92 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.09 Other | | 0.03944 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22464 ave 22464 max 22464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22464 Ave neighs/atom = 193.655 Neighbor list builds = 54 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 : 1266396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266396 -410.06492 -410.06492 75.789344 -96.012363 64.092815 259.28758 -410.06492 0 1266400 -410.065 -410.065 178.56214 335.48545 -40.77254 240.97351 -410.065 0 1266500 -410.06519 -410.06519 -0.888776 -4.7613291 -3.972825 6.067826 -410.06519 0 1266600 -410.06519 -410.06519 2.9023062 2.5988291 2.8312887 3.2768009 -410.06519 0 1266700 -410.06519 -410.06519 -1.6863778 -1.4244577 -1.5494782 -2.0851976 -410.06519 0 1266800 -410.06519 -410.06519 -0.11055519 -1.0416247 0.68829999 0.021659199 -410.06519 0 1266900 -410.06519 -410.06519 0.039942954 0.15014416 -0.087177136 0.056861839 -410.06519 0 1266976 -410.06519 -410.06519 0.0061808278 0.0020555967 0.0077147754 0.0087721113 -410.06519 0 Loop time of 0.714379 on 1 procs for 580 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.064921838 -410.065193159 -410.065193159 Force two-norm initial, final = 0.250904 1.10066e-05 Force max component initial, final = 0.222152 7.51547e-06 Final line search alpha, max atom move = 1 7.51547e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59032 | 0.59032 | 0.59032 | 0.0 | 82.63 Neigh | 0.043696 | 0.043696 | 0.043696 | 0.0 | 6.12 Comm | 0.021279 | 0.021279 | 0.021279 | 0.0 | 2.98 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.08 Other | | 0.05838 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22816 ave 22816 max 22816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22816 Ave neighs/atom = 196.69 Neighbor list builds = 88 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 : 1266976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266976 -410.05781 -410.05781 40.941341 -14.584147 26.685352 110.72282 -410.05781 0 1267000 -410.05785 -410.05785 17.71097 19.80531 21.777718 11.549883 -410.05785 0 1267100 -410.05786 -410.05786 1.3867387 1.5502162 -0.096748691 2.7067485 -410.05786 0 1267200 -410.05786 -410.05786 0.097575395 0.29211372 -0.059835379 0.060447846 -410.05786 0 1267276 -410.05786 -410.05786 0.00098794514 -0.00060047734 -0.00057397781 0.0041382906 -410.05786 0 Loop time of 0.342382 on 1 procs for 300 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 = -410.057811406 -410.05785911 -410.05785911 Force two-norm initial, final = 0.101488 5.4627e-06 Force max component initial, final = 0.0948715 3.54582e-06 Final line search alpha, max atom move = 1 3.54582e-06 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29689 | 0.29689 | 0.29689 | 0.0 | 86.71 Neigh | 0.0067999 | 0.0067999 | 0.0067999 | 0.0 | 1.99 Comm | 0.0095696 | 0.0095696 | 0.0095696 | 0.0 | 2.80 Output | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.02 Modify | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.10 Other | | 0.02872 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22824 ave 22824 max 22824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22824 Ave neighs/atom = 196.759 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 : 1267276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267276 -410.06239 -410.06239 21.15108 80.718663 0.26773842 -17.533162 -410.06239 0 1267300 -410.0624 -410.0624 -1.2876091 -5.5012422 -2.0412398 3.6796548 -410.0624 0 1267400 -410.0624 -410.0624 -0.39624604 0.184734 -0.85154157 -0.52193057 -410.0624 0 1267500 -410.0624 -410.0624 -0.0094464231 -0.0060603155 -0.012986345 -0.0092926088 -410.0624 0 1267591 -410.0624 -410.0624 0.00139998 0.00078074057 0.0014811537 0.0019380458 -410.0624 0 Loop time of 0.357615 on 1 procs for 315 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.062389288 -410.062404787 -410.062404787 Force two-norm initial, final = 0.0728429 2.23889e-06 Force max component initial, final = 0.0691654 1.6607e-06 Final line search alpha, max atom move = 1 1.6607e-06 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31482 | 0.31482 | 0.31482 | 0.0 | 88.03 Neigh | 0.0021648 | 0.0021648 | 0.0021648 | 0.0 | 0.61 Comm | 0.0098102 | 0.0098102 | 0.0098102 | 0.0 | 2.74 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.09 Other | | 0.03046 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 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 : 1267591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267591 -410.07842 -410.07842 5.9374594 180.73137 -26.778745 -136.14024 -410.07842 0 1267600 -410.07854 -410.07854 24.908034 0.058862759 73.555014 1.110227 -410.07854 0 1267700 -410.07857 -410.07857 2.5591349 7.0449122 3.6889353 -3.0564428 -410.07857 0 1267800 -410.07857 -410.07857 -1.1734404 1.0084688 -0.27845029 -4.2503397 -410.07857 0 1267900 -410.07857 -410.07857 0.32960214 0.28395773 0.10426828 0.60058039 -410.07857 0 1268000 -410.07857 -410.07857 0.0051099463 -0.08982085 0.067540619 0.03761007 -410.07857 0 1268100 -410.07857 -410.07857 -0.0054464013 -0.0021968491 -0.0068655824 -0.0072767725 -410.07857 0 1268200 -410.07857 -410.07857 -0.00041760292 -0.0010760663 -0.00078108856 0.00060434606 -410.07857 0 Loop time of 0.710653 on 1 procs for 609 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.078418475 -410.078568493 -410.078568493 Force two-norm initial, final = 0.201568 1.58628e-06 Force max component initial, final = 0.154865 9.21955e-07 Final line search alpha, max atom move = 1 9.21955e-07 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61587 | 0.61587 | 0.61587 | 0.0 | 86.66 Neigh | 0.013637 | 0.013637 | 0.013637 | 0.0 | 1.92 Comm | 0.020017 | 0.020017 | 0.020017 | 0.0 | 2.82 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.09 Other | | 0.06034 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268200 -410.1052 -410.1052 -9.5513731 278.723 -58.682164 -248.69496 -410.1052 0 1268300 -410.10562 -410.10562 5.3037108 3.2174677 7.301043 5.3926216 -410.10562 0 1268400 -410.10562 -410.10562 0.031782297 -0.20315417 0.043064381 0.25543668 -410.10562 0 1268500 -410.10562 -410.10562 0.074103095 0.056379061 -0.037500315 0.20343054 -410.10562 0 1268600 -410.10562 -410.10562 -0.064256304 -0.080877623 -0.048695358 -0.063195931 -410.10562 0 1268700 -410.10562 -410.10562 0.00094475055 -0.015640252 0.020170709 -0.0016962053 -410.10562 0 1268800 -410.10562 -410.10562 0.012479982 0.03855477 0.037159297 -0.038274122 -410.10562 0 1268801 -410.10562 -410.10562 -0.043665057 -0.025038554 -0.044938025 -0.061018592 -410.10562 0 Loop time of 0.662755 on 1 procs for 601 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.10520089 -410.105619273 -410.105619273 Force two-norm initial, final = 0.334157 7.00559e-05 Force max component initial, final = 0.238831 5.2291e-05 Final line search alpha, max atom move = 1 5.2291e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56755 | 0.56755 | 0.56755 | 0.0 | 85.63 Neigh | 0.021389 | 0.021389 | 0.021389 | 0.0 | 3.23 Comm | 0.019066 | 0.019066 | 0.019066 | 0.0 | 2.88 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.09 Other | | 0.05402 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22816 ave 22816 max 22816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22816 Ave neighs/atom = 196.69 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268801 -410.14163 -410.14163 -33.759518 355.99169 -107.90623 -349.36402 -410.14163 0 1268900 -410.14242 -410.14242 -4.5515247 -2.7486759 -6.7164967 -4.1894014 -410.14242 0 1269000 -410.14243 -410.14243 0.25840268 0.21164211 -0.14476074 0.70832668 -410.14243 0 1269100 -410.14243 -410.14243 -0.12675038 -0.010918962 -0.22680715 -0.14252503 -410.14243 0 1269200 -410.14243 -410.14243 -0.0074342941 -0.0062946166 -0.015138724 -0.00086954197 -410.14243 0 Loop time of 0.535719 on 1 procs for 399 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.141632931 -410.142425986 -410.142425986 Force two-norm initial, final = 0.451084 1.58801e-05 Force max component initial, final = 0.305034 1.29726e-05 Final line search alpha, max atom move = 1 1.29726e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42928 | 0.42928 | 0.42928 | 0.0 | 80.13 Neigh | 0.023341 | 0.023341 | 0.023341 | 0.0 | 4.36 Comm | 0.025081 | 0.025081 | 0.025081 | 0.0 | 4.68 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.07 Other | | 0.05758 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22824 ave 22824 max 22824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22824 Ave neighs/atom = 196.759 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 : 1269200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269200 -410.18549 -410.18549 -119.45956 310.74021 -198.48123 -470.63767 -410.18549 0 1269300 -410.1868 -410.1868 1.6107688 2.9783887 0.73800382 1.1159137 -410.1868 0 1269400 -410.1868 -410.1868 0.88600869 0.83414114 1.8423676 -0.018482684 -410.1868 0 1269500 -410.1868 -410.1868 0.14150263 0.04890264 0.20409332 0.17151192 -410.1868 0 1269600 -410.1868 -410.1868 0.0029844749 0.011530797 0.0020780534 -0.0046554262 -410.1868 0 1269700 -410.1868 -410.1868 3.1062962e-05 2.9446551e-05 2.8350534e-05 3.5391801e-05 -410.1868 0 1269777 -410.1868 -410.1868 1.0863633e-07 2.3871958e-07 1.238112e-07 -3.6621794e-08 -410.1868 0 Loop time of 0.64162 on 1 procs for 577 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.185493127 -410.186801086 -410.186801086 Force two-norm initial, final = 0.531113 2.58991e-10 Force max component initial, final = 0.403251 2.04464e-10 Final line search alpha, max atom move = 1 2.04464e-10 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54857 | 0.54857 | 0.54857 | 0.0 | 85.50 Neigh | 0.021344 | 0.021344 | 0.021344 | 0.0 | 3.33 Comm | 0.018364 | 0.018364 | 0.018364 | 0.0 | 2.86 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.09 Other | | 0.05268 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22840 ave 22840 max 22840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22840 Ave neighs/atom = 196.897 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 : 1269777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269777 -410.23338 -410.23338 -160.47897 304.00077 -239.25797 -546.17972 -410.23338 0 1269800 -410.23496 -410.23496 11.311614 15.366524 7.4738306 11.094487 -410.23496 0 1269900 -410.23508 -410.23508 -6.4784267 -10.585997 -4.4781464 -4.3711372 -410.23508 0 1270000 -410.23508 -410.23508 0.28708647 0.40222604 0.70105358 -0.24202019 -410.23508 0 1270100 -410.23508 -410.23508 -0.082670791 0.046566641 0.16901978 -0.4635988 -410.23508 0 1270200 -410.23508 -410.23508 0.026856314 -0.017093026 0.021985521 0.075676447 -410.23508 0 1270300 -410.23508 -410.23508 0.0058235268 -0.012234987 0.047522231 -0.017816664 -410.23508 0 1270400 -410.23508 -410.23508 0.044159592 0.016419295 0.050692352 0.065367129 -410.23508 0 1270500 -410.23508 -410.23508 -0.0021366182 -0.0016230967 -0.0051281675 0.00034140954 -410.23508 0 1270600 -410.23508 -410.23508 6.9986133e-05 7.0252726e-05 6.9358759e-05 7.0346914e-05 -410.23508 0 1270652 -410.23508 -410.23508 -0.00024465066 -5.1510585e-05 -0.00031225625 -0.00037018514 -410.23508 0 Loop time of 0.978362 on 1 procs for 875 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.233382168 -410.235080186 -410.235080186 Force two-norm initial, final = 0.594503 4.18373e-07 Force max component initial, final = 0.467923 3.17173e-07 Final line search alpha, max atom move = 1 3.17173e-07 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83999 | 0.83999 | 0.83999 | 0.0 | 85.86 Neigh | 0.028687 | 0.028687 | 0.028687 | 0.0 | 2.93 Comm | 0.027897 | 0.027897 | 0.027897 | 0.0 | 2.85 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.0009346 | 0.0009346 | 0.0009346 | 0.0 | 0.10 Other | | 0.08066 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22856 ave 22856 max 22856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22856 Ave neighs/atom = 197.034 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 : 1270652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270652 -410.28186 -410.28186 -174.33615 299.08675 -239.26562 -582.82959 -410.28186 0 1270700 -410.28366 -410.28366 -8.6317044 -24.322977 -7.9029484 6.3308117 -410.28366 0 1270800 -410.28371 -410.28371 0.21504977 1.3701748 -0.68905122 -0.035974251 -410.28371 0 1270900 -410.28371 -410.28371 0.92332864 -0.31746544 1.2640855 1.8233658 -410.28371 0 1271000 -410.28371 -410.28371 0.16369312 0.52525168 0.020422221 -0.054594546 -410.28371 0 1271028 -410.28371 -410.28371 0.025303639 0.055969901 0.030798855 -0.01085784 -410.28371 0 Loop time of 0.445434 on 1 procs for 376 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.281861866 -410.283708475 -410.283708475 Force two-norm initial, final = 0.618702 5.60067e-05 Force max component initial, final = 0.499244 4.79221e-05 Final line search alpha, max atom move = 1 4.79221e-05 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36573 | 0.36573 | 0.36573 | 0.0 | 82.11 Neigh | 0.029769 | 0.029769 | 0.029769 | 0.0 | 6.68 Comm | 0.013517 | 0.013517 | 0.013517 | 0.0 | 3.03 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.08 Other | | 0.03596 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22644 ave 22644 max 22644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22644 Ave neighs/atom = 195.207 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 : 1271028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271028 -410.3269 -410.3269 -168.68106 288.71251 -234.33416 -560.42152 -410.3269 0 1271100 -410.32849 -410.32849 25.493201 31.159616 35.203561 10.116426 -410.32849 0 1271200 -410.32854 -410.32854 4.5815664 7.035541 7.7136436 -1.0044855 -410.32854 0 1271300 -410.32854 -410.32854 0.43200577 0.13719534 1.0322833 0.12653873 -410.32854 0 1271400 -410.32854 -410.32854 -2.1018652 -0.1464668 -2.0712326 -4.0878962 -410.32854 0 1271500 -410.32854 -410.32854 0.071823562 0.48735951 -0.0016629972 -0.27022582 -410.32854 0 1271600 -410.32854 -410.32854 0.0056787167 -0.00091157477 -0.011919005 0.029866729 -410.32854 0 1271606 -410.32854 -410.32854 0.010814693 0.0059418589 0.01036755 0.01613467 -410.32854 0 Loop time of 0.757659 on 1 procs for 578 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.326901395 -410.328542788 -410.328542788 Force two-norm initial, final = 0.595176 1.81893e-05 Force max component initial, final = 0.479972 1.38201e-05 Final line search alpha, max atom move = 1 1.38201e-05 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55675 | 0.55675 | 0.55675 | 0.0 | 73.48 Neigh | 0.11965 | 0.11965 | 0.11965 | 0.0 | 15.79 Comm | 0.025958 | 0.025958 | 0.025958 | 0.0 | 3.43 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.08 Other | | 0.05461 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22649 ave 22649 max 22649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22649 Ave neighs/atom = 195.25 Neighbor list builds = 244 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271606 -410.36314 -410.36314 -132.02346 245.67814 -221.12662 -420.62191 -410.36314 0 1271700 -410.36413 -410.36413 6.1814797 0.94988621 -7.4285705 25.023124 -410.36413 0 1271800 -410.36415 -410.36415 8.3929264 5.6408514 3.8055911 15.732337 -410.36415 0 1271900 -410.36415 -410.36415 0.61317478 0.37662361 0.21978275 1.243118 -410.36415 0 1272000 -410.36415 -410.36415 -0.79533612 -0.49201414 -0.29009049 -1.6039037 -410.36415 0 1272100 -410.36415 -410.36415 -0.47971697 -0.26053004 -0.084834511 -1.0937864 -410.36415 0 1272200 -410.36415 -410.36415 -0.31064817 -0.21603314 -0.1694879 -0.54642346 -410.36415 0 1272300 -410.36415 -410.36415 -0.59869977 -0.40195273 -0.2910606 -1.103086 -410.36415 0 1272400 -410.36415 -410.36415 0.14454938 0.073474043 0.012556753 0.34761734 -410.36415 0 1272500 -410.36415 -410.36415 -0.11950845 -0.046270621 -0.19101469 -0.12124005 -410.36415 0 1272586 -410.36415 -410.36415 0.0099214998 0.010257228 0.0025616174 0.016945654 -410.36415 0 Loop time of 1.20339 on 1 procs for 980 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.363135963 -410.364150204 -410.364150204 Force two-norm initial, final = 0.473479 1.78612e-05 Force max component initial, final = 0.360189 1.45124e-05 Final line search alpha, max atom move = 1 1.45124e-05 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94587 | 0.94587 | 0.94587 | 0.0 | 78.60 Neigh | 0.12544 | 0.12544 | 0.12544 | 0.0 | 10.42 Comm | 0.038427 | 0.038427 | 0.038427 | 0.0 | 3.19 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.0010164 | 0.0010164 | 0.0010164 | 0.0 | 0.08 Other | | 0.09246 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22652 ave 22652 max 22652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22652 Ave neighs/atom = 195.276 Neighbor list builds = 244 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272586 -410.38488 -410.38488 -60.90372 233.38197 -196.56429 -219.52884 -410.38488 0 1272600 -410.38516 -410.38516 -60.715823 -82.010334 -105.46818 5.3310464 -410.38516 0 1272700 -410.38522 -410.38522 -4.4724259 -5.1922533 -7.6710724 -0.55395192 -410.38522 0 1272800 -410.38522 -410.38522 -2.5984926 -2.9236025 -4.1553054 -0.71656997 -410.38522 0 1272900 -410.38522 -410.38522 -1.7946194 -2.5529746 -4.3260159 1.4951324 -410.38522 0 1273000 -410.38522 -410.38522 -0.58784343 -0.76823304 -1.2289715 0.23367428 -410.38522 0 1273100 -410.38522 -410.38522 -1.0379167 -1.4305717 -2.3707948 0.68761624 -410.38522 0 1273200 -410.38522 -410.38522 -0.7477255 -0.8708071 -1.2732951 -0.099074316 -410.38522 0 1273300 -410.38522 -410.38522 0.24435591 0.27883945 0.39766457 0.056563706 -410.38522 0 1273400 -410.38522 -410.38522 0.57006957 0.73891248 1.171252 -0.19995579 -410.38522 0 1273500 -410.38522 -410.38522 0.44664682 0.56607329 0.88265143 -0.10878426 -410.38522 0 1273600 -410.38522 -410.38522 0.41498097 0.52491669 0.81681663 -0.096790421 -410.38522 0 1273700 -410.38522 -410.38522 -0.02099055 -0.020860454 -0.025155089 -0.016956107 -410.38522 0 1273800 -410.38522 -410.38522 0.00085518817 0.003302016 -0.00041255854 -0.00032389292 -410.38522 0 1273900 -410.38522 -410.38522 0.0001068074 -5.2403886e-05 -0.0002182931 0.00059111919 -410.38522 0 1274000 -410.38522 -410.38522 -0.00082617905 -0.0014490519 -0.0010620879 3.2602598e-05 -410.38522 0 1274100 -410.38522 -410.38522 -2.207039e-05 -2.8499635e-05 -1.7021613e-05 -2.0689922e-05 -410.38522 0 1274200 -410.38522 -410.38522 -4.6490098e-08 7.992693e-07 -5.608358e-07 -3.779038e-07 -410.38522 0 1274300 -410.38522 -410.38522 3.6564911e-09 -1.5240817e-08 2.4468808e-08 1.7414827e-09 -410.38522 0 1274334 -410.38522 -410.38522 -1.3518954e-09 1.6699566e-08 -1.7526808e-09 -1.9002571e-08 -410.38522 0 Loop time of 1.98344 on 1 procs for 1748 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.384875135 -410.385224642 -410.385224642 Force two-norm initial, final = 0.329443 2.69936e-11 Force max component initial, final = 0.199832 1.6272e-11 Final line search alpha, max atom move = 1 1.6272e-11 Iterations, force evaluations = 1748 3496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6757 | 1.6757 | 1.6757 | 0.0 | 84.48 Neigh | 0.083953 | 0.083953 | 0.083953 | 0.0 | 4.23 Comm | 0.057588 | 0.057588 | 0.057588 | 0.0 | 2.90 Output | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.02 Modify | 0.0017586 | 0.0017586 | 0.0017586 | 0.0 | 0.09 Other | | 0.1641 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22668 ave 22668 max 22668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22668 Ave neighs/atom = 195.414 Neighbor list builds = 158 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 : 1274334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274334 -410.38603 -410.38603 2.5169524 182.22916 -163.37814 -11.300161 -410.38603 0 1274400 -410.38607 -410.38607 2.1384406 2.4062611 4.0859707 -0.076909862 -410.38607 0 1274500 -410.38607 -410.38607 0.34971678 0.013735825 -0.36901718 1.4044317 -410.38607 0 1274600 -410.38607 -410.38607 0.083733624 0.098045288 -0.18602141 0.339177 -410.38607 0 1274602 -410.38607 -410.38607 0.062887741 0.048121511 0.079625366 0.060916345 -410.38607 0 Loop time of 0.313082 on 1 procs for 268 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.386032885 -410.386066527 -410.386066527 Force two-norm initial, final = 0.210508 0.000107731 Force max component initial, final = 0.156028 6.81855e-05 Final line search alpha, max atom move = 1 6.81855e-05 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27303 | 0.27303 | 0.27303 | 0.0 | 87.21 Neigh | 0.0036724 | 0.0036724 | 0.0036724 | 0.0 | 1.17 Comm | 0.008672 | 0.008672 | 0.008672 | 0.0 | 2.77 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.09 Other | | 0.02736 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22828 ave 22828 max 22828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22828 Ave neighs/atom = 196.793 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274602 -410.36356 -410.36356 44.333146 72.005774 -128.03149 189.02515 -410.36356 0 1274700 -410.36385 -410.36385 0.33416433 1.0124957 -0.74924378 0.73924108 -410.36385 0 1274800 -410.36385 -410.36385 0.10298784 0.1070522 0.21613491 -0.01422359 -410.36385 0 1274900 -410.36385 -410.36385 -0.037164719 -0.15314331 0.077258695 -0.035609546 -410.36385 0 1275000 -410.36385 -410.36385 0.06334647 0.056873069 0.084820998 0.048345344 -410.36385 0 1275093 -410.36385 -410.36385 -0.004320496 -0.0028361375 -0.003909658 -0.0062156925 -410.36385 0 Loop time of 0.537099 on 1 procs for 491 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.363556943 -410.363852754 -410.363852754 Force two-norm initial, final = 0.217277 6.9561e-06 Force max component initial, final = 0.161848 5.32175e-06 Final line search alpha, max atom move = 1 5.32175e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46666 | 0.46666 | 0.46666 | 0.0 | 86.89 Neigh | 0.0096841 | 0.0096841 | 0.0096841 | 0.0 | 1.80 Comm | 0.015178 | 0.015178 | 0.015178 | 0.0 | 2.83 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.08 Other | | 0.04504 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 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 : 1275093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275093 -410.31899 -410.31899 78.252693 -51.200945 -119.22037 405.1794 -410.31899 0 1275100 -410.31989 -410.31989 4.235018 20.403402 12.762174 -20.460522 -410.31989 0 1275200 -410.32013 -410.32013 -0.24515415 1.3368094 -0.74201542 -1.3302564 -410.32013 0 1275300 -410.32013 -410.32013 1.4177969 0.8898113 2.4643239 0.89925564 -410.32013 0 1275400 -410.32013 -410.32013 0.098473716 0.092344037 0.1304392 0.072637912 -410.32013 0 1275500 -410.32013 -410.32013 -0.020564183 -0.022662972 0.10521947 -0.14424905 -410.32013 0 1275600 -410.32013 -410.32013 -0.036067577 -0.040422048 -0.019987532 -0.047793152 -410.32013 0 1275691 -410.32013 -410.32013 0.0073412558 -0.0021020509 0.0059486208 0.018177198 -410.32013 0 Loop time of 0.688178 on 1 procs for 598 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.318987153 -410.320126427 -410.320126427 Force two-norm initial, final = 0.39067 2.20082e-05 Force max component initial, final = 0.346937 1.55624e-05 Final line search alpha, max atom move = 1 1.55624e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58601 | 0.58601 | 0.58601 | 0.0 | 85.15 Neigh | 0.023327 | 0.023327 | 0.023327 | 0.0 | 3.39 Comm | 0.020149 | 0.020149 | 0.020149 | 0.0 | 2.93 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.09 Other | | 0.05795 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 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 : 1275691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275691 -410.25783 -410.25783 137.56271 -140.55073 -91.463798 644.70266 -410.25783 0 1275700 -410.2599 -410.2599 -83.709823 -156.64013 -270.12799 175.63866 -410.2599 0 1275800 -410.26027 -410.26027 4.3340039 5.9433438 6.4375693 0.62109851 -410.26027 0 1275900 -410.26027 -410.26027 0.30655163 0.80802938 0.55836944 -0.44674394 -410.26027 0 1276000 -410.26028 -410.26028 0.01310791 0.039641954 0.0027004207 -0.0030186446 -410.26028 0 1276100 -410.26028 -410.26028 -1.5730878e-05 0.00015265983 -0.00025720413 5.7351672e-05 -410.26028 0 1276200 -410.26028 -410.26028 -4.0035975e-07 -3.0483797e-07 -6.8965321e-07 -2.0658808e-07 -410.26028 0 1276300 -410.26028 -410.26028 7.2052828e-09 9.8268731e-09 6.9297231e-09 4.8592523e-09 -410.26028 0 1276363 -410.26028 -410.26028 8.460253e-10 -4.0460976e-09 9.2357634e-10 5.6605971e-09 -410.26028 0 Loop time of 0.763742 on 1 procs for 672 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.257828264 -410.260275158 -410.260275158 Force two-norm initial, final = 0.605575 7.26875e-12 Force max component initial, final = 0.552067 4.84646e-12 Final line search alpha, max atom move = 1 4.84646e-12 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64921 | 0.64921 | 0.64921 | 0.0 | 85.00 Neigh | 0.028024 | 0.028024 | 0.028024 | 0.0 | 3.67 Comm | 0.022129 | 0.022129 | 0.022129 | 0.0 | 2.90 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.09 Other | | 0.06356 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22792 ave 22792 max 22792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22792 Ave neighs/atom = 196.483 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276363 -410.18575 -410.18575 192.76847 -198.39536 -53.661887 830.36265 -410.18575 0 1276400 -410.18934 -410.18934 -1.2370668 51.602358 -42.03469 -13.278868 -410.18934 0 1276500 -410.18945 -410.18945 -0.69163323 -1.2362451 -1.9169602 1.0783056 -410.18945 0 1276600 -410.18945 -410.18945 0.68183638 0.64388568 0.91098506 0.49063841 -410.18945 0 1276700 -410.18945 -410.18945 0.13664731 0.28481677 0.0069149851 0.11821017 -410.18945 0 1276800 -410.18945 -410.18945 0.076332902 -0.047969178 0.068398171 0.20856971 -410.18945 0 1276900 -410.18945 -410.18945 0.09566623 0.059665739 0.12543017 0.10190278 -410.18945 0 1277000 -410.18945 -410.18945 0.017198134 0.0076153395 0.036647874 0.0073311879 -410.18945 0 1277099 -410.18945 -410.18945 -0.0096316484 -0.0071787359 -0.01153385 -0.010182359 -410.18945 0 Loop time of 0.820442 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 = -410.18575438 -410.18945197 -410.18945197 Force two-norm initial, final = 0.773673 1.45563e-05 Force max component initial, final = 0.711147 9.87963e-06 Final line search alpha, max atom move = 1 9.87963e-06 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69596 | 0.69596 | 0.69596 | 0.0 | 84.83 Neigh | 0.031752 | 0.031752 | 0.031752 | 0.0 | 3.87 Comm | 0.023724 | 0.023724 | 0.023724 | 0.0 | 2.89 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.10 Other | | 0.06807 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22780 ave 22780 max 22780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22780 Ave neighs/atom = 196.379 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 : 1277099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277099 -410.10917 -410.10917 218.73166 -251.80709 -39.985205 947.98726 -410.10917 0 1277100 -410.10943 -410.10943 -269.51505 -366.97059 -280.29357 -161.28099 -410.10943 0 1277200 -410.1136 -410.1136 -5.369186 -27.195553 -11.400065 22.48806 -410.1136 0 1277300 -410.11361 -410.11361 -0.34268619 1.6985449 -2.6722419 -0.054361519 -410.11361 0 1277400 -410.11361 -410.11361 0.016472557 0.10728211 -0.0071681066 -0.050696336 -410.11361 0 1277500 -410.11361 -410.11361 0.065834931 0.033938159 0.11469455 0.048872087 -410.11361 0 1277600 -410.11361 -410.11361 0.024527044 0.0087743358 0.049201077 0.01560572 -410.11361 0 1277700 -410.11361 -410.11361 0.0061525485 0.017048255 0.00012056491 0.0012888253 -410.11361 0 1277800 -410.11361 -410.11361 0.00035976633 0.00021831883 0.00063245497 0.0002285252 -410.11361 0 1277844 -410.11361 -410.11361 3.4176747e-05 5.1203594e-06 -1.4636159e-05 0.00011204604 -410.11361 0 Loop time of 0.845512 on 1 procs for 745 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.109169973 -410.11361143 -410.11361143 Force two-norm initial, final = 0.883725 1.13664e-07 Force max component initial, final = 0.812044 9.5959e-08 Final line search alpha, max atom move = 1 9.5959e-08 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70041 | 0.70041 | 0.70041 | 0.0 | 82.84 Neigh | 0.051244 | 0.051244 | 0.051244 | 0.0 | 6.06 Comm | 0.025381 | 0.025381 | 0.025381 | 0.0 | 3.00 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.08 Other | | 0.06762 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22780 ave 22780 max 22780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22780 Ave neighs/atom = 196.379 Neighbor list builds = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277844 -410.03216 -410.03216 211.27591 -324.23256 -29.148895 987.20918 -410.03216 0 1277900 -410.03659 -410.03659 -32.719567 13.577196 -27.213087 -84.52281 -410.03659 0 1278000 -410.03669 -410.03669 2.612234 2.0268224 -2.8406104 8.6504902 -410.03669 0 1278100 -410.03669 -410.03669 0.99627159 0.97238898 2.3102881 -0.29386228 -410.03669 0 1278200 -410.03669 -410.03669 -0.013497552 -0.033724955 -0.033457435 0.026689733 -410.03669 0 1278300 -410.03669 -410.03669 -0.0054236978 0.00013904695 -0.0093355713 -0.0070745691 -410.03669 0 1278400 -410.03669 -410.03669 -4.4767038e-05 -5.9658867e-05 -7.8366932e-05 3.724684e-06 -410.03669 0 1278476 -410.03669 -410.03669 -9.788616e-06 -1.0040017e-05 -1.1318815e-05 -8.0070158e-06 -410.03669 0 Loop time of 0.810018 on 1 procs for 632 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.032162546 -410.036689658 -410.036689658 Force two-norm initial, final = 0.931765 1.76994e-08 Force max component initial, final = 0.845821 9.69914e-09 Final line search alpha, max atom move = 1 9.69914e-09 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68202 | 0.68202 | 0.68202 | 0.0 | 84.20 Neigh | 0.033582 | 0.033582 | 0.033582 | 0.0 | 4.15 Comm | 0.021598 | 0.021598 | 0.021598 | 0.0 | 2.67 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.08 Other | | 0.07206 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22808 ave 22808 max 22808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22808 Ave neighs/atom = 196.621 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 : 1278476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278476 -410.06745 -410.06745 -87.560964 -43.18157 161.87972 -381.38104 -410.06745 0 1278500 -410.0681 -410.0681 -54.343483 -65.782863 16.830356 -114.07794 -410.0681 0 1278600 -410.06814 -410.06814 6.4150481 3.9986206 1.8846143 13.361909 -410.06814 0 1278700 -410.06815 -410.06815 0.10158418 -0.47257184 -0.42300726 1.2003316 -410.06815 0 1278800 -410.06815 -410.06815 0.19113728 0.27820271 0.20211267 0.093096463 -410.06815 0 1278900 -410.06815 -410.06815 -0.00080312598 0.00027784277 -0.00079440261 -0.0018928181 -410.06815 0 1278976 -410.06815 -410.06815 -0.00070454651 0.0043430086 -0.0042172622 -0.0022393859 -410.06815 0 Loop time of 0.66242 on 1 procs for 500 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.067454007 -410.068146878 -410.068146878 Force two-norm initial, final = 0.371126 5.8979e-06 Force max component initial, final = 0.326827 3.72156e-06 Final line search alpha, max atom move = 1 3.72156e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54977 | 0.54977 | 0.54977 | 0.0 | 82.99 Neigh | 0.036612 | 0.036612 | 0.036612 | 0.0 | 5.53 Comm | 0.018027 | 0.018027 | 0.018027 | 0.0 | 2.72 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.08 Other | | 0.05742 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23000 ave 23000 max 23000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23000 Ave neighs/atom = 198.276 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 : 1278976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278976 -409.99261 -409.99261 195.53181 -324.9877 -6.9278869 918.51101 -409.99261 0 1279000 -409.99611 -409.99611 -212.13358 -222.44751 -179.81955 -234.13367 -409.99611 0 1279100 -409.99645 -409.99645 -3.0746943 11.365119 -6.0553413 -14.533861 -409.99645 0 1279200 -409.99645 -409.99645 0.2388059 -0.28334514 0.57354435 0.42621848 -409.99645 0 1279300 -409.99645 -409.99645 -0.14540117 -0.25634944 -0.33198269 0.15212863 -409.99645 0 1279400 -409.99646 -409.99646 0.12602203 0.27412467 0.14465541 -0.040714006 -409.99646 0 1279500 -409.99646 -409.99646 0.024643234 0.0796005 0.019783354 -0.025454151 -409.99646 0 1279600 -409.99646 -409.99646 0.071053596 0.0056368534 0.14123518 0.06628876 -409.99646 0 1279700 -409.99646 -409.99646 0.011993314 0.019194064 0.013300657 0.0034852206 -409.99646 0 1279772 -409.99646 -409.99646 -0.00083776828 -0.0039512789 -0.0020084028 0.0034463769 -409.99646 0 Loop time of 1.10042 on 1 procs for 796 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.992612371 -409.996455045 -409.996455045 Force two-norm initial, final = 0.87224 4.99301e-06 Force max component initial, final = 0.787053 3.3873e-06 Final line search alpha, max atom move = 1 3.3873e-06 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88903 | 0.88903 | 0.88903 | 0.0 | 80.79 Neigh | 0.0466 | 0.0466 | 0.0466 | 0.0 | 4.23 Comm | 0.057153 | 0.057153 | 0.057153 | 0.0 | 5.19 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.07 Other | | 0.1066 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23020 ave 23020 max 23020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23020 Ave neighs/atom = 198.448 Neighbor list builds = 75 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279772 -409.927 -409.927 139.62104 -359.91928 -38.591122 817.37352 -409.927 0 1279800 -409.92987 -409.92987 5.0777491 8.5517754 1.3739168 5.3075551 -409.92987 0 1279900 -409.93006 -409.93006 -1.9712887 -2.9993347 -2.7216835 -0.19284778 -409.93006 0 1280000 -409.93006 -409.93006 -0.045096273 -0.1634108 0.3125574 -0.28443541 -409.93006 0 1280100 -409.93006 -409.93006 -0.48309041 -0.59174958 -0.27963108 -0.57789057 -409.93006 0 1280200 -409.93006 -409.93006 0.001120342 0.00087262154 0.00081845367 0.0016699508 -409.93006 0 1280300 -409.93006 -409.93006 -9.5045861e-05 -3.7819504e-05 -9.0265998e-05 -0.00015705208 -409.93006 0 1280400 -409.93006 -409.93006 -3.9468758e-09 5.9266384e-08 -1.3193417e-06 1.2482347e-06 -409.93006 0 1280500 -409.93006 -409.93006 1.1164315e-08 3.635805e-08 -1.1732367e-08 8.8672628e-09 -409.93006 0 1280526 -409.93006 -409.93006 7.6637667e-09 9.2105839e-09 1.6470811e-09 1.2133635e-08 -409.93006 0 Loop time of 1.06188 on 1 procs for 754 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.926997 -409.930060607 -409.930060607 Force two-norm initial, final = 0.799187 1.38261e-11 Force max component initial, final = 0.700526 1.0397e-11 Final line search alpha, max atom move = 1 1.0397e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92565 | 0.92565 | 0.92565 | 0.0 | 87.17 Neigh | 0.036511 | 0.036511 | 0.036511 | 0.0 | 3.44 Comm | 0.025265 | 0.025265 | 0.025265 | 0.0 | 2.38 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 0.08 Other | | 0.07347 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280526 -409.86909 -409.86909 101.64469 -333.96049 -51.733614 690.62818 -409.86909 0 1280600 -409.87136 -409.87136 0.44001581 -0.83529406 0.12237989 2.0329616 -409.87136 0 1280700 -409.87136 -409.87136 0.25317865 2.3680092 -0.35752678 -1.2509464 -409.87136 0 1280800 -409.87136 -409.87136 0.24166485 0.31121668 0.18987724 0.22390064 -409.87136 0 1280900 -409.87136 -409.87136 -0.044299321 -0.11906229 -0.091386303 0.077550627 -409.87136 0 1281000 -409.87136 -409.87136 -0.017830396 0.004300688 -0.016439683 -0.041352192 -409.87136 0 1281100 -409.87136 -409.87136 -0.00026393691 -0.00048174924 -0.00031951288 9.4513857e-06 -409.87136 0 1281200 -409.87136 -409.87136 0.0002625291 0.00016671535 0.00010472669 0.00051614526 -409.87136 0 1281300 -409.87136 -409.87136 8.7613683e-09 -5.2530856e-08 1.574261e-07 -7.8611135e-08 -409.87136 0 1281400 -409.87136 -409.87136 -1.1285317e-09 -6.1559423e-10 1.5901245e-09 -4.3601254e-09 -409.87136 0 1281468 -409.87136 -409.87136 -7.4719996e-10 -2.6003743e-09 1.636261e-09 -1.2774866e-09 -409.87136 0 Loop time of 1.25943 on 1 procs for 942 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.869092766 -409.871362 -409.871362 Force two-norm initial, final = 0.687739 4.07741e-12 Force max component initial, final = 0.591986 2.2297e-12 Final line search alpha, max atom move = 1 2.2297e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.109 | 1.109 | 1.109 | 0.0 | 88.06 Neigh | 0.020771 | 0.020771 | 0.020771 | 0.0 | 1.65 Comm | 0.030168 | 0.030168 | 0.030168 | 0.0 | 2.40 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00093722 | 0.00093722 | 0.00093722 | 0.0 | 0.07 Other | | 0.09839 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22996 ave 22996 max 22996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22996 Ave neighs/atom = 198.241 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 : 1281468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281468 -409.82079 -409.82079 72.554739 -281.73672 -54.569563 553.9705 -409.82079 0 1281500 -409.82222 -409.82222 -7.8038801 -14.314085 -12.232584 3.1350289 -409.82222 0 1281600 -409.8223 -409.8223 -1.0165299 0.53157303 -2.0615928 -1.5195698 -409.8223 0 1281700 -409.82231 -409.82231 -0.28124214 -0.38342555 -0.11042789 -0.34987298 -409.82231 0 1281800 -409.82231 -409.82231 -0.056911331 0.00069127364 -0.022788839 -0.14863643 -409.82231 0 1281900 -409.82231 -409.82231 0.0047745966 -0.018463709 0.0030089204 0.029778578 -409.82231 0 1281931 -409.82231 -409.82231 -0.0032473462 -0.0015388568 -0.0031375377 -0.0050656442 -409.82231 0 Loop time of 0.646145 on 1 procs for 463 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.820787501 -409.822305134 -409.822305134 Force two-norm initial, final = 0.558633 5.31469e-06 Force max component initial, final = 0.474905 4.34203e-06 Final line search alpha, max atom move = 1 4.34203e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54831 | 0.54831 | 0.54831 | 0.0 | 84.86 Neigh | 0.036521 | 0.036521 | 0.036521 | 0.0 | 5.65 Comm | 0.01614 | 0.01614 | 0.01614 | 0.0 | 2.50 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.07 Other | | 0.04464 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22988 ave 22988 max 22988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22988 Ave neighs/atom = 198.172 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 : 1281931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281931 -409.78351 -409.78351 34.883584 -223.84684 -65.423201 393.92079 -409.78351 0 1282000 -409.78433 -409.78433 -8.0452416 -1.3427553 -22.955216 0.16224686 -409.78433 0 1282100 -409.78434 -409.78434 0.065588053 -0.080822034 0.26677966 0.010806533 -409.78434 0 1282200 -409.78434 -409.78434 -0.24959216 -0.41841589 0.028493243 -0.35885383 -409.78434 0 1282300 -409.78434 -409.78434 -0.099931244 -0.049340344 -0.28736833 0.036914946 -409.78434 0 1282400 -409.78434 -409.78434 -0.029201525 -0.076795736 -0.096909089 0.08610025 -409.78434 0 1282500 -409.78434 -409.78434 -0.0017177398 -0.0013315574 -0.0010587645 -0.0027628977 -409.78434 0 1282600 -409.78434 -409.78434 -2.9488213e-05 -5.4870079e-05 8.1040088e-06 -4.1698568e-05 -409.78434 0 1282689 -409.78434 -409.78434 4.1389875e-08 1.7703133e-07 2.9125614e-08 -8.1987323e-08 -409.78434 0 Loop time of 1.07375 on 1 procs for 758 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.783509427 -409.784338514 -409.784338514 Force two-norm initial, final = 0.410814 1.65726e-09 Force max component initial, final = 0.337731 4.43891e-10 Final line search alpha, max atom move = 1 4.43891e-10 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88993 | 0.88993 | 0.88993 | 0.0 | 82.88 Neigh | 0.041935 | 0.041935 | 0.041935 | 0.0 | 3.91 Comm | 0.02548 | 0.02548 | 0.02548 | 0.0 | 2.37 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.07 Other | | 0.1155 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22984 ave 22984 max 22984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22984 Ave neighs/atom = 198.138 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 : 1282689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282689 -409.75804 -409.75804 22.37768 -140.65321 -56.628695 264.41495 -409.75804 0 1282700 -409.75837 -409.75837 -21.496365 -34.621974 -13.599269 -16.267852 -409.75837 0 1282800 -409.75842 -409.75842 -0.20394888 1.4249854 -1.159523 -0.87730906 -409.75842 0 1282900 -409.75842 -409.75842 0.53303141 1.2135969 -0.12053023 0.50602758 -409.75842 0 1283000 -409.75842 -409.75842 -0.01081137 0.043483416 -0.069380005 -0.0065375215 -409.75842 0 1283100 -409.75842 -409.75842 -1.4172307e-05 -6.0996561e-05 4.5310019e-05 -2.6830377e-05 -409.75842 0 1283200 -409.75842 -409.75842 3.6092953e-05 3.6203018e-05 -6.0121278e-06 7.8087967e-05 -409.75842 0 1283300 -409.75842 -409.75842 -4.4595489e-07 -4.8318634e-07 -5.4128787e-07 -3.1339046e-07 -409.75842 0 1283400 -409.75842 -409.75842 1.1967095e-08 1.4114759e-08 1.332805e-08 8.4584775e-09 -409.75842 0 1283500 -409.75842 -409.75842 -1.291839e-09 -3.0242143e-10 8.3332275e-10 -4.4064184e-09 -409.75842 0 1283505 -409.75842 -409.75842 4.8872787e-09 6.1772465e-09 6.3976502e-09 2.0869394e-09 -409.75842 0 Loop time of 1.11443 on 1 procs for 816 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.758037812 -409.758417349 -409.758417349 Force two-norm initial, final = 0.273983 8.06148e-12 Force max component initial, final = 0.226711 5.48565e-12 Final line search alpha, max atom move = 1 5.48565e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97748 | 0.97748 | 0.97748 | 0.0 | 87.71 Neigh | 0.012234 | 0.012234 | 0.012234 | 0.0 | 1.10 Comm | 0.045772 | 0.045772 | 0.045772 | 0.0 | 4.11 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.02 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.07 Other | | 0.07792 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22976 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 198.069 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 : 1283505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283505 -409.74487 -409.74487 8.6732571 -55.470459 -48.476973 129.9672 -409.74487 0 1283600 -409.74497 -409.74497 -0.71686569 -1.6317399 -0.55703328 0.038176147 -409.74497 0 1283700 -409.74497 -409.74497 -0.33756689 -0.49025004 -0.47012106 -0.052329572 -409.74497 0 1283800 -409.74497 -409.74497 -0.0020797878 -0.0048981153 -0.0036171071 0.002275859 -409.74497 0 1283900 -409.74497 -409.74497 1.0969293e-07 0.00010249243 -7.1358516e-05 -3.0804833e-05 -409.74497 0 1284000 -409.74497 -409.74497 -6.0957556e-07 8.9617268e-07 2.3774298e-07 -2.9626423e-06 -409.74497 0 1284027 -409.74497 -409.74497 2.8083003e-08 -3.1659191e-07 3.7536323e-07 2.5477691e-08 -409.74497 0 Loop time of 0.689538 on 1 procs for 522 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.744871859 -409.744971616 -409.744971616 Force two-norm initial, final = 0.134946 4.53457e-10 Force max component initial, final = 0.111439 3.21864e-10 Final line search alpha, max atom move = 1 3.21864e-10 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59863 | 0.59863 | 0.59863 | 0.0 | 86.82 Neigh | 0.0063665 | 0.0063665 | 0.0063665 | 0.0 | 0.92 Comm | 0.016095 | 0.016095 | 0.016095 | 0.0 | 2.33 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.07 Other | | 0.06781 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22956 ave 22956 max 22956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22956 Ave neighs/atom = 197.897 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 : 1284027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284027 -409.74421 -409.74421 -5.46208 30.346445 -40.906413 -5.8262727 -409.74421 0 1284100 -409.74422 -409.74422 0.76962397 0.17015086 1.4638691 0.674852 -409.74422 0 1284200 -409.74422 -409.74422 0.11579077 0.39673882 -0.21355849 0.16419199 -409.74422 0 1284300 -409.74422 -409.74422 0.01631195 0.053909046 -0.10186746 0.096894268 -409.74422 0 1284342 -409.74422 -409.74422 0.067388639 0.090622303 0.085961157 0.025582457 -409.74422 0 Loop time of 0.420386 on 1 procs for 315 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.744211598 -409.744218641 -409.744218641 Force two-norm initial, final = 0.0452671 0.000113599 Force max component initial, final = 0.0350755 7.77022e-05 Final line search alpha, max atom move = 1 7.77022e-05 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37063 | 0.37063 | 0.37063 | 0.0 | 88.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092895 | 0.0092895 | 0.0092895 | 0.0 | 2.21 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.08 Other | | 0.04007 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22940 ave 22940 max 22940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22940 Ave neighs/atom = 197.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284342 -409.75609 -409.75609 -18.552942 116.36492 -33.274121 -138.74962 -409.75609 0 1284400 -409.7562 -409.7562 0.82507057 -0.68140631 -3.6616963 6.8183143 -409.7562 0 1284500 -409.7562 -409.7562 0.37234043 0.27309238 0.14028605 0.70364287 -409.7562 0 1284600 -409.7562 -409.7562 -0.044494773 -0.050008699 -0.079204676 -0.0042709425 -409.7562 0 1284700 -409.7562 -409.7562 -6.9211565e-05 -0.0083403847 0.01015624 -0.0020234898 -409.7562 0 1284800 -409.7562 -409.7562 1.1928397e-05 -3.592627e-06 4.6429176e-05 -7.0513567e-06 -409.7562 0 1284900 -409.7562 -409.7562 -2.5145426e-09 -5.6648059e-08 2.6954755e-08 2.2149676e-08 -409.7562 0 1284934 -409.7562 -409.7562 7.4128476e-09 -2.9394594e-09 1.2092208e-08 1.3085794e-08 -409.7562 0 Loop time of 0.796055 on 1 procs for 592 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.756092699 -409.756197391 -409.756197391 Force two-norm initial, final = 0.163157 1.81561e-11 Force max component initial, final = 0.118971 1.12209e-11 Final line search alpha, max atom move = 1 1.12209e-11 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70111 | 0.70111 | 0.70111 | 0.0 | 88.07 Neigh | 0.0082514 | 0.0082514 | 0.0082514 | 0.0 | 1.04 Comm | 0.029029 | 0.029029 | 0.029029 | 0.0 | 3.65 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.08 Other | | 0.05691 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22936 ave 22936 max 22936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22936 Ave neighs/atom = 197.724 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 : 1284934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284934 -409.78039 -409.78039 -29.430599 201.89546 -25.299794 -264.88746 -409.78039 0 1285000 -409.78077 -409.78077 0.22882616 0.50458079 2.0791938 -1.8972961 -409.78077 0 1285100 -409.78077 -409.78077 -4.1861427 -4.1989456 -4.4634073 -3.8960751 -409.78077 0 1285200 -409.78077 -409.78077 0.98446329 2.1349776 0.71096113 0.10745115 -409.78077 0 1285300 -409.78077 -409.78077 -0.011886347 -0.041762402 -0.10789599 0.11399935 -409.78077 0 1285400 -409.78077 -409.78077 -0.00071696713 -0.00075805817 -0.000990235 -0.00040260823 -409.78077 0 1285478 -409.78077 -409.78077 -1.4918612e-06 8.9674349e-08 -1.0615073e-05 6.0498153e-06 -409.78077 0 Loop time of 0.766113 on 1 procs for 544 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.780387829 -409.780769362 -409.780769362 Force two-norm initial, final = 0.297114 1.77604e-08 Force max component initial, final = 0.227123 9.10182e-09 Final line search alpha, max atom move = 1 9.10182e-09 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64474 | 0.64474 | 0.64474 | 0.0 | 84.16 Neigh | 0.010007 | 0.010007 | 0.010007 | 0.0 | 1.31 Comm | 0.027094 | 0.027094 | 0.027094 | 0.0 | 3.54 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.01 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.07 Other | | 0.0836 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22940 ave 22940 max 22940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22940 Ave neighs/atom = 197.759 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285478 -409.81677 -409.81677 -36.424074 286.84234 -16.151498 -379.96307 -409.81677 0 1285500 -409.81753 -409.81753 -13.188507 -16.765025 -2.1401311 -20.660365 -409.81753 0 1285600 -409.81758 -409.81758 8.3387508 7.9745365 8.0864916 8.9552244 -409.81758 0 1285700 -409.81758 -409.81758 -0.28337901 -0.37761446 -0.60377694 0.13125436 -409.81758 0 1285800 -409.81758 -409.81758 0.14184498 0.12991309 0.14127513 0.15434673 -409.81758 0 1285900 -409.81758 -409.81758 0.0084136763 -0.044912709 0.015262208 0.05489153 -409.81758 0 1286000 -409.81758 -409.81758 0.0013087581 0.0023598143 7.416418e-05 0.0014922959 -409.81758 0 1286100 -409.81758 -409.81758 0.00023308451 0.00040317825 0.0002770789 1.8996389e-05 -409.81758 0 1286200 -409.81758 -409.81758 -3.1713517e-06 -3.1115883e-06 -3.3262106e-06 -3.0762564e-06 -409.81758 0 1286300 -409.81758 -409.81758 -5.7782046e-08 -1.2370481e-07 -1.7062493e-07 1.209836e-07 -409.81758 0 1286361 -409.81758 -409.81758 -5.9597151e-09 -1.1429246e-08 3.9675289e-09 -1.0417428e-08 -409.81758 0 Loop time of 1.18432 on 1 procs for 883 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.816773224 -409.817584925 -409.817584925 Force two-norm initial, final = 0.424316 1.56188e-11 Force max component initial, final = 0.325778 9.79694e-12 Final line search alpha, max atom move = 1 9.79694e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99802 | 0.99802 | 0.99802 | 0.0 | 84.27 Neigh | 0.057019 | 0.057019 | 0.057019 | 0.0 | 4.81 Comm | 0.031275 | 0.031275 | 0.031275 | 0.0 | 2.64 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.08 Other | | 0.09691 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22924 ave 22924 max 22924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22924 Ave neighs/atom = 197.621 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286361 -409.86466 -409.86466 -38.27497 370.27742 -5.3428432 -479.75949 -409.86466 0 1286400 -409.86593 -409.86593 7.9414137 -32.372901 -13.515401 69.712543 -409.86593 0 1286500 -409.86601 -409.86601 -0.11567648 -1.2236898 1.9915795 -1.1149191 -409.86601 0 1286600 -409.86601 -409.86601 1.032446 0.84786623 0.96834279 1.2811291 -409.86601 0 1286700 -409.86601 -409.86601 -0.66194488 -0.81245446 -0.824097 -0.34928318 -409.86601 0 1286800 -409.86601 -409.86601 0.11816428 0.22040504 0.10643327 0.02765453 -409.86601 0 1286900 -409.86601 -409.86601 0.0095999319 0.0049065864 0.014246266 0.0096469435 -409.86601 0 1287000 -409.86601 -409.86601 0.0035668831 -0.003481592 0.01628497 -0.0021027286 -409.86601 0 1287100 -409.86601 -409.86601 -1.5758594e-05 0.00017886928 -0.00015485409 -7.1290969e-05 -409.86601 0 1287200 -409.86601 -409.86601 -4.9043461e-07 -1.609942e-06 -9.0765453e-07 1.0462927e-06 -409.86601 0 1287300 -409.86601 -409.86601 -4.6455868e-09 -8.2624973e-09 -2.9279091e-09 -2.746354e-09 -409.86601 0 1287400 -409.86601 -409.86601 -3.2910157e-09 -3.1920411e-09 -2.0886602e-09 -4.5923459e-09 -409.86601 0 1287415 -409.86601 -409.86601 -2.1696406e-09 -3.2453451e-10 -4.976908e-09 -1.2074791e-09 -409.86601 0 Loop time of 1.18825 on 1 procs for 1054 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.864663795 -409.866009858 -409.866009858 Force two-norm initial, final = 0.540184 4.54855e-12 Force max component initial, final = 0.411316 4.26694e-12 Final line search alpha, max atom move = 1 4.26694e-12 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0253 | 1.0253 | 1.0253 | 0.0 | 86.29 Neigh | 0.026909 | 0.026909 | 0.026909 | 0.0 | 2.26 Comm | 0.034143 | 0.034143 | 0.034143 | 0.0 | 2.87 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.02 Modify | 0.0010808 | 0.0010808 | 0.0010808 | 0.0 | 0.09 Other | | 0.1005 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22964 ave 22964 max 22964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22964 Ave neighs/atom = 197.966 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 : 1287415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287415 -409.9227 -409.9227 -70.062347 402.17545 -0.82135279 -611.54113 -409.9227 0 1287500 -409.92477 -409.92477 -6.5010314 -11.079179 15.508519 -23.932434 -409.92477 0 1287600 -409.92478 -409.92478 0.82783224 0.2424444 2.8632973 -0.62224494 -409.92478 0 1287700 -409.92478 -409.92478 0.62592619 0.32382267 0.73788022 0.81607568 -409.92478 0 1287800 -409.92478 -409.92478 -0.61549116 -0.63880176 -0.12038069 -1.087291 -409.92478 0 1287900 -409.92478 -409.92478 -0.049129657 0.064586887 -0.22345101 0.011475149 -409.92478 0 1288000 -409.92478 -409.92478 3.172512e-06 2.3746157e-05 -1.9105814e-05 4.8771924e-06 -409.92478 0 1288004 -409.92478 -409.92478 9.7173258e-06 -7.3124538e-05 0.00011450612 -1.2229602e-05 -409.92478 0 Loop time of 0.678063 on 1 procs for 589 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.922702348 -409.924777874 -409.924777874 Force two-norm initial, final = 0.652575 1.19244e-07 Force max component initial, final = 0.524258 9.81611e-08 Final line search alpha, max atom move = 1 9.81611e-08 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58496 | 0.58496 | 0.58496 | 0.0 | 86.27 Neigh | 0.015093 | 0.015093 | 0.015093 | 0.0 | 2.23 Comm | 0.019575 | 0.019575 | 0.019575 | 0.0 | 2.89 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.09 Other | | 0.05766 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22984 ave 22984 max 22984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22984 Ave neighs/atom = 198.138 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 : 1288004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288004 -409.98893 -409.98893 -99.79021 415.43084 1.9055525 -716.70702 -409.98893 0 1288100 -409.99167 -409.99167 -56.518033 -30.040582 -64.35151 -75.162006 -409.99167 0 1288200 -409.9917 -409.9917 1.0614488 1.1531053 1.4751333 0.55610779 -409.9917 0 1288300 -409.9917 -409.9917 -0.060394442 0.045584629 0.048186462 -0.27495442 -409.9917 0 1288400 -409.9917 -409.9917 0.0037138694 0.010981627 0.022567143 -0.022407161 -409.9917 0 1288500 -409.9917 -409.9917 0.00037300969 0.00029201406 0.00056687972 0.00026013528 -409.9917 0 1288600 -409.9917 -409.9917 1.0421778e-06 -6.161727e-07 3.7801777e-06 -3.7471529e-08 -409.9917 0 1288700 -409.9917 -409.9917 8.6083325e-09 1.326947e-08 6.0456567e-08 -4.790104e-08 -409.9917 0 1288800 -409.9917 -409.9917 9.1839813e-10 1.4594861e-09 -2.9202481e-10 1.5877331e-09 -409.9917 0 1288826 -409.9917 -409.9917 -6.9096914e-09 -1.7224527e-08 1.2214863e-08 -1.571941e-08 -409.9917 0 Loop time of 0.969368 on 1 procs for 822 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.988925345 -409.991697227 -409.991697227 Force two-norm initial, final = 0.739131 2.26301e-11 Force max component initial, final = 0.614348 1.47582e-11 Final line search alpha, max atom move = 1 1.47582e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81934 | 0.81934 | 0.81934 | 0.0 | 84.52 Neigh | 0.03874 | 0.03874 | 0.03874 | 0.0 | 4.00 Comm | 0.028805 | 0.028805 | 0.028805 | 0.0 | 2.97 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.09 Other | | 0.08145 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22764 ave 22764 max 22764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22764 Ave neighs/atom = 196.241 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 : 1288826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288826 -410.06006 -410.06006 -158.19279 347.02782 -9.2401107 -812.36607 -410.06006 0 1288900 -410.06353 -410.06353 -4.8045786 3.6492373 -7.4257187 -10.637254 -410.06353 0 1289000 -410.06355 -410.06355 0.27711197 -0.56549875 0.86002813 0.53680651 -410.06355 0 1289100 -410.06355 -410.06355 -0.090798331 0.066206836 -0.38678643 0.048184604 -410.06355 0 1289154 -410.06355 -410.06355 -0.030070141 -0.015895329 -0.058542066 -0.015773029 -410.06355 0 Loop time of 0.445337 on 1 procs for 328 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 = -410.060057222 -410.063551645 -410.063551645 Force two-norm initial, final = 0.790362 9.15161e-05 Force max component initial, final = 0.696255 5.01697e-05 Final line search alpha, max atom move = 1 5.01697e-05 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35548 | 0.35548 | 0.35548 | 0.0 | 79.82 Neigh | 0.04033 | 0.04033 | 0.04033 | 0.0 | 9.06 Comm | 0.014013 | 0.014013 | 0.014013 | 0.0 | 3.15 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.09 Other | | 0.03505 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4860 ave 4860 max 4860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22664 ave 22664 max 22664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22664 Ave neighs/atom = 195.379 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289154 -410.13362 -410.13362 -186.81723 303.24982 -1.6590354 -862.04249 -410.13362 0 1289200 -410.13734 -410.13734 29.871261 39.64401 20.512738 29.457036 -410.13734 0 1289300 -410.13751 -410.13751 -7.9791419 -5.0723313 -8.8270261 -10.038068 -410.13751 0 1289400 -410.13751 -410.13751 0.47109908 -0.85152829 0.58885577 1.6759697 -410.13751 0 1289500 -410.13751 -410.13751 -0.10089812 -0.038348169 1.195425 -1.4597712 -410.13751 0 1289600 -410.13751 -410.13751 0.18755081 0.29493124 0.12675339 0.14096779 -410.13751 0 1289700 -410.13751 -410.13751 -0.0027766404 -0.0047428996 -0.0016693934 -0.0019176283 -410.13751 0 1289800 -410.13751 -410.13751 1.1741105e-05 7.8775421e-05 -6.1267011e-05 1.7714906e-05 -410.13751 0 1289873 -410.13751 -410.13751 9.6221157e-07 1.1859953e-07 1.9167268e-06 8.5130836e-07 -410.13751 0 Loop time of 0.935811 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 = -410.133617766 -410.137508746 -410.137508746 Force two-norm initial, final = 0.817881 2.53872e-09 Force max component initial, final = 0.738699 1.64223e-09 Final line search alpha, max atom move = 1 1.64223e-09 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78109 | 0.78109 | 0.78109 | 0.0 | 83.47 Neigh | 0.045396 | 0.045396 | 0.045396 | 0.0 | 4.85 Comm | 0.028013 | 0.028013 | 0.028013 | 0.0 | 2.99 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.09 Other | | 0.08029 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22768 ave 22768 max 22768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22768 Ave neighs/atom = 196.276 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 : 1289873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289873 -410.2065 -410.2065 -250.97949 153.95792 -18.611807 -888.28459 -410.2065 0 1289900 -410.2102 -410.2102 -28.422273 -9.8201025 -28.023136 -47.423582 -410.2102 0 1290000 -410.21046 -410.21046 35.019521 18.957095 20.251813 65.849653 -410.21046 0 1290100 -410.21049 -410.21049 7.5613628 4.9713867 4.9921826 12.720519 -410.21049 0 1290200 -410.2105 -410.2105 3.8843623 0.65502802 0.81700303 10.181056 -410.2105 0 1290300 -410.2105 -410.2105 1.6987817 2.5348103 2.8922923 -0.33075735 -410.2105 0 1290400 -410.2105 -410.2105 0.25660528 -0.11980952 0.39728155 0.49234382 -410.2105 0 1290500 -410.2105 -410.2105 0.045360483 -0.0068452055 0.09314948 0.049777176 -410.2105 0 1290600 -410.2105 -410.2105 0.012041449 0.049820078 -0.015631612 0.0019358804 -410.2105 0 1290700 -410.2105 -410.2105 0.00012990186 -0.00018779755 0.00024237221 0.00033513091 -410.2105 0 1290800 -410.2105 -410.2105 7.552236e-09 7.3537511e-06 -5.1709278e-06 -2.1601666e-06 -410.2105 0 1290900 -410.2105 -410.2105 3.7425273e-07 8.8782175e-07 1.0935577e-06 -8.5862122e-07 -410.2105 0 1291000 -410.2105 -410.2105 -1.1257841e-08 3.3923808e-08 1.3069e-08 -8.0766332e-08 -410.2105 0 1291100 -410.2105 -410.2105 -1.3185062e-08 1.8722929e-08 -3.2735617e-08 -2.5542498e-08 -410.2105 0 1291200 -410.2105 -410.2105 3.5540347e-09 4.674167e-09 -3.6689741e-09 9.6569112e-09 -410.2105 0 1291278 -410.2105 -410.2105 -1.0072737e-09 -7.9114397e-10 3.6353375e-09 -5.8660145e-09 -410.2105 0 Loop time of 1.91011 on 1 procs for 1405 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.206495531 -410.21050274 -410.21050274 Force two-norm initial, final = 0.80814 6.1621e-12 Force max component initial, final = 0.761025 5.02636e-12 Final line search alpha, max atom move = 1 5.02636e-12 Iterations, force evaluations = 1405 2810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5351 | 1.5351 | 1.5351 | 0.0 | 80.37 Neigh | 0.15407 | 0.15407 | 0.15407 | 0.0 | 8.07 Comm | 0.059713 | 0.059713 | 0.059713 | 0.0 | 3.13 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.02 Modify | 0.0016129 | 0.0016129 | 0.0016129 | 0.0 | 0.08 Other | | 0.1593 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 Neighbor list builds = 272 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 : 1291278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291278 -410.27454 -410.27454 -284.11928 19.684295 -1.085305 -870.95684 -410.27454 0 1291300 -410.27785 -410.27785 10.867089 16.484382 16.690212 -0.5733266 -410.27785 0 1291400 -410.27809 -410.27809 -4.1155778 -7.2268053 -4.31961 -0.80031816 -410.27809 0 1291500 -410.2781 -410.2781 -3.7159983 -2.0729035 -3.2079279 -5.8671634 -410.2781 0 1291600 -410.27811 -410.27811 -0.48035303 -0.4603514 -0.0079620101 -0.97274568 -410.27811 0 1291700 -410.27811 -410.27811 0.11251633 0.0802513 0.15622383 0.10107385 -410.27811 0 1291800 -410.27811 -410.27811 0.14137046 0.092813636 0.11131491 0.21998285 -410.27811 0 1291900 -410.27811 -410.27811 -0.014832665 -0.034701525 0.01976845 -0.029564918 -410.27811 0 1292000 -410.27811 -410.27811 0.00013839694 8.8469142e-05 0.0013378359 -0.0010111142 -410.27811 0 1292097 -410.27811 -410.27811 0.00037090263 -0.00069432839 0.001213859 0.00059317724 -410.27811 0 Loop time of 1.06561 on 1 procs for 819 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.274540841 -410.278107226 -410.278107226 Force two-norm initial, final = 0.778132 1.34051e-06 Force max component initial, final = 0.745987 1.03941e-06 Final line search alpha, max atom move = 1 1.03941e-06 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88336 | 0.88336 | 0.88336 | 0.0 | 82.90 Neigh | 0.058786 | 0.058786 | 0.058786 | 0.0 | 5.52 Comm | 0.032015 | 0.032015 | 0.032015 | 0.0 | 3.00 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.09 Other | | 0.09038 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22800 ave 22800 max 22800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22800 Ave neighs/atom = 196.552 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 : 1292097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292097 -410.33151 -410.33151 -264.95648 -69.459652 32.114664 -757.52446 -410.33151 0 1292100 -410.33191 -410.33191 415.71413 316.50734 -47.988187 978.62325 -410.33191 0 1292200 -410.33401 -410.33401 6.1531902 -0.35321538 7.5651955 11.247591 -410.33401 0 1292300 -410.33401 -410.33401 -1.3808868 -2.0532017 1.9617171 -4.0511757 -410.33401 0 1292400 -410.33401 -410.33401 0.26522747 0.46403012 0.20154794 0.13010434 -410.33401 0 1292500 -410.33401 -410.33401 -0.13107513 -0.14237298 0.22432236 -0.47517477 -410.33401 0 1292600 -410.33401 -410.33401 -0.012533811 -0.028972921 -0.0023659043 -0.0062626078 -410.33401 0 1292700 -410.33401 -410.33401 0.036824069 0.019938847 0.072330853 0.018202508 -410.33401 0 1292800 -410.33401 -410.33401 0.0023209096 -0.0021166727 -0.013572047 0.022651448 -410.33401 0 1292900 -410.33401 -410.33401 0.0018637553 0.0030959195 0.00114414 0.0013512063 -410.33401 0 1293000 -410.33401 -410.33401 0.00090344655 0.0013037519 0.0010364569 0.00037013081 -410.33401 0 1293100 -410.33401 -410.33401 7.6298603e-06 -3.5004874e-05 5.3305651e-05 4.5888034e-06 -410.33401 0 1293200 -410.33401 -410.33401 -4.2646613e-08 -8.9191399e-08 5.4923563e-08 -9.3672005e-08 -410.33401 0 1293300 -410.33401 -410.33401 2.1631362e-09 5.2784283e-09 5.2816776e-10 6.8281247e-10 -410.33401 0 1293342 -410.33401 -410.33401 7.9851645e-09 3.8592372e-09 2.0843093e-08 -7.468369e-10 -410.33401 0 Loop time of 1.5286 on 1 procs for 1245 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 = -410.33151208 -410.334014431 -410.334014431 Force two-norm initial, final = 0.677029 1.83946e-11 Force max component initial, final = 0.648661 1.78429e-11 Final line search alpha, max atom move = 1 1.78429e-11 Iterations, force evaluations = 1245 2490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3156 | 1.3156 | 1.3156 | 0.0 | 86.07 Neigh | 0.034585 | 0.034585 | 0.034585 | 0.0 | 2.26 Comm | 0.043946 | 0.043946 | 0.043946 | 0.0 | 2.87 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.02 Modify | 0.0013237 | 0.0013237 | 0.0013237 | 0.0 | 0.09 Other | | 0.1329 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 Neighbor list builds = 59 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293342 -410.37174 -410.37174 -202.05547 -163.76645 73.789339 -516.18929 -410.37174 0 1293400 -410.37285 -410.37285 -7.56719 -2.392148 -6.1380711 -14.171351 -410.37285 0 1293500 -410.37289 -410.37289 -1.4581014 -0.15670074 -2.9418863 -1.2757171 -410.37289 0 1293600 -410.37289 -410.37289 -1.3997938 -1.9263185 0.040079631 -2.3131425 -410.37289 0 1293700 -410.37289 -410.37289 -1.1356036 -1.5947908 -1.1748106 -0.63720946 -410.37289 0 1293800 -410.37289 -410.37289 0.014276172 0.015385054 0.02624945 0.0011940131 -410.37289 0 1293889 -410.37289 -410.37289 0.00048771533 -0.0010505806 0.002324596 0.00018913064 -410.37289 0 Loop time of 1.05263 on 1 procs for 547 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.371744335 -410.372886948 -410.372886948 Force two-norm initial, final = 0.484095 3.65709e-06 Force max component initial, final = 0.441911 1.9896e-06 Final line search alpha, max atom move = 1 1.9896e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88007 | 0.88007 | 0.88007 | 0.0 | 83.61 Neigh | 0.050917 | 0.050917 | 0.050917 | 0.0 | 4.84 Comm | 0.050934 | 0.050934 | 0.050934 | 0.0 | 4.84 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.06 Other | | 0.06991 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293889 -410.38927 -410.38927 -119.39278 -246.28287 118.39873 -230.29419 -410.38927 0 1293900 -410.38945 -410.38945 51.795029 120.42248 42.985993 -8.0233804 -410.38945 0 1294000 -410.38952 -410.38952 5.262149 12.917394 5.7102132 -2.8411596 -410.38952 0 1294100 -410.38952 -410.38952 -0.61166866 -0.33258482 1.5854653 -3.0878864 -410.38952 0 1294200 -410.38952 -410.38952 0.27538964 0.36159925 0.2802347 0.18433497 -410.38952 0 1294295 -410.38952 -410.38952 0.014689345 0.0078602302 0.019405856 0.016801948 -410.38952 0 Loop time of 0.528368 on 1 procs for 406 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.389272162 -410.389517515 -410.389517515 Force two-norm initial, final = 0.310678 2.30497e-05 Force max component initial, final = 0.210812 1.66073e-05 Final line search alpha, max atom move = 1 1.66073e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43698 | 0.43698 | 0.43698 | 0.0 | 82.70 Neigh | 0.030214 | 0.030214 | 0.030214 | 0.0 | 5.72 Comm | 0.015977 | 0.015977 | 0.015977 | 0.0 | 3.02 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.09 Other | | 0.04462 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22816 ave 22816 max 22816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22816 Ave neighs/atom = 196.69 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 : 1294295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294295 -410.3821 -410.3821 -5.1350724 -259.37775 170.67546 73.297074 -410.3821 0 1294300 -410.38218 -410.38218 47.019145 -99.67147 188.87247 51.856434 -410.38218 0 1294400 -410.38222 -410.38222 0.81605987 1.0267823 0.028882117 1.3925152 -410.38222 0 1294500 -410.38222 -410.38222 0.75370044 0.83034336 0.64744799 0.78330997 -410.38222 0 1294600 -410.38222 -410.38222 -1.1378541 -0.35918726 -1.1155839 -1.938791 -410.38222 0 1294700 -410.38222 -410.38222 1.9520462 3.3387703 0.3886667 2.1287016 -410.38222 0 1294800 -410.38222 -410.38222 -0.068598272 -0.053431491 0.11807225 -0.27043557 -410.38222 0 1294900 -410.38222 -410.38222 0.036024427 0.017472322 0.058656543 0.031944417 -410.38222 0 1295000 -410.38222 -410.38222 -0.062638201 -0.080255157 -0.070421943 -0.037237502 -410.38222 0 1295100 -410.38222 -410.38222 -0.00164883 -0.0028762879 -0.001484678 -0.00058552415 -410.38222 0 1295200 -410.38222 -410.38222 -0.0025405349 -0.0065158 0.0013262676 -0.0024320722 -410.38222 0 1295300 -410.38222 -410.38222 -0.00050621185 0.00022173003 -0.00071035855 -0.001030007 -410.38222 0 1295302 -410.38222 -410.38222 -0.00028009498 -0.00061137399 -0.00021668667 -1.2224281e-05 -410.38222 0 Loop time of 1.05995 on 1 procs for 1007 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.382104299 -410.382221796 -410.382221796 Force two-norm initial, final = 0.275701 7.60321e-07 Force max component initial, final = 0.222003 5.23384e-07 Final line search alpha, max atom move = 1 5.23384e-07 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9356 | 0.9356 | 0.9356 | 0.0 | 88.27 Neigh | 0.0061362 | 0.0061362 | 0.0061362 | 0.0 | 0.58 Comm | 0.029382 | 0.029382 | 0.029382 | 0.0 | 2.77 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.02 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.09 Other | | 0.08762 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22836 ave 22836 max 22836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22836 Ave neighs/atom = 196.862 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 : 1295302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295302 -410.35327 -410.35327 102.60616 -255.49446 215.5531 347.75984 -410.35327 0 1295400 -410.35396 -410.35396 4.1306981 0.9193452 -2.9339668 14.406716 -410.35396 0 1295500 -410.35397 -410.35397 4.3521984 2.4634033 0.56921766 10.023974 -410.35397 0 1295600 -410.35397 -410.35397 1.1719622 0.64394938 0.038126169 2.8338111 -410.35397 0 1295700 -410.35397 -410.35397 -0.36227762 -0.19624741 -0.038469937 -0.85211552 -410.35397 0 1295800 -410.35397 -410.35397 -0.31566825 -0.15260829 0.02814234 -0.82253879 -410.35397 0 1295900 -410.35397 -410.35397 -0.27936426 -0.11979144 0.064569068 -0.78287041 -410.35397 0 1296000 -410.35397 -410.35397 -0.091619104 -0.0040529747 0.11341198 -0.38421632 -410.35397 0 1296100 -410.35397 -410.35397 0.25635009 0.29717903 0.4443264 0.027544848 -410.35397 0 1296200 -410.35397 -410.35397 -0.024311203 -0.031322295 -0.03955031 -0.0020610029 -410.35397 0 1296265 -410.35397 -410.35397 -0.00019438067 -5.5274817e-05 -0.00060685735 7.8990168e-05 -410.35397 0 Loop time of 1.11332 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 = -410.35327241 -410.353971179 -410.353971179 Force two-norm initial, final = 0.425826 7.74149e-07 Force max component initial, final = 0.297651 5.19363e-07 Final line search alpha, max atom move = 1 5.19363e-07 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89642 | 0.89642 | 0.89642 | 0.0 | 80.52 Neigh | 0.096091 | 0.096091 | 0.096091 | 0.0 | 8.63 Comm | 0.034683 | 0.034683 | 0.034683 | 0.0 | 3.12 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 0.08 Other | | 0.085 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22664 ave 22664 max 22664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22664 Ave neighs/atom = 195.379 Neighbor list builds = 198 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296265 -410.30896 -410.30896 177.30871 -274.41756 248.84241 557.50129 -410.30896 0 1296300 -410.3104 -410.3104 -82.521635 -67.98533 -52.540768 -127.03881 -410.3104 0 1296400 -410.31049 -410.31049 -8.7643934 -4.8677578 1.2970866 -22.722509 -410.31049 0 1296500 -410.3105 -410.3105 -14.005548 -11.085492 -8.8214262 -22.109726 -410.3105 0 1296600 -410.3105 -410.3105 -0.60281225 -0.39889892 -0.053414069 -1.3561238 -410.3105 0 1296700 -410.3105 -410.3105 -0.34597057 -0.22984104 -0.037184887 -0.77088579 -410.3105 0 1296800 -410.3105 -410.3105 -0.31736596 -0.21308553 -0.041442856 -0.69756949 -410.3105 0 1296900 -410.3105 -410.3105 -0.39595876 -0.25842217 -0.018861095 -0.91059302 -410.3105 0 1297000 -410.3105 -410.3105 0.18232274 0.18835169 0.29249012 0.066126418 -410.3105 0 1297100 -410.3105 -410.3105 0.053866507 0.066990989 0.13418662 -0.039578091 -410.3105 0 1297200 -410.3105 -410.3105 0.0074285924 0.0065173187 0.0071307879 0.0086376706 -410.3105 0 1297259 -410.3105 -410.3105 0.0013255795 0.0024240626 0.0065412998 -0.0049886239 -410.3105 0 Loop time of 1.19617 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 = -410.308959093 -410.31050184 -410.31050184 Force two-norm initial, final = 0.593893 8.02952e-06 Force max component initial, final = 0.477202 5.59882e-06 Final line search alpha, max atom move = 1 5.59882e-06 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91931 | 0.91931 | 0.91931 | 0.0 | 76.85 Neigh | 0.1483 | 0.1483 | 0.1483 | 0.0 | 12.40 Comm | 0.039613 | 0.039613 | 0.039613 | 0.0 | 3.31 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.0014205 | 0.0014205 | 0.0014205 | 0.0 | 0.12 Other | | 0.08733 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22640 ave 22640 max 22640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22640 Ave neighs/atom = 195.172 Neighbor list builds = 320 Dangerous builds = 276 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297259 -410.25531 -410.25531 200.8368 -350.66261 269.5593 683.61372 -410.25531 0 1297300 -410.2574 -410.2574 5.9395615 -13.094809 5.6153619 25.298132 -410.2574 0 1297400 -410.25749 -410.25749 3.2902493 -1.3441537 -6.7173624 17.932264 -410.25749 0 1297500 -410.2575 -410.2575 4.8502633 2.2549728 1.5608601 10.734957 -410.2575 0 1297600 -410.2575 -410.2575 1.4787538 0.46803238 -0.10620532 4.0744345 -410.2575 0 1297700 -410.2575 -410.2575 0.11606572 0.055774144 0.023117313 0.26930571 -410.2575 0 1297800 -410.2575 -410.2575 0.20939314 0.17722807 0.74029236 -0.28934102 -410.2575 0 1297857 -410.2575 -410.2575 0.035755652 0.082888734 0.039938665 -0.015560442 -410.2575 0 Loop time of 0.793814 on 1 procs for 598 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.255311913 -410.257503815 -410.257503815 Force two-norm initial, final = 0.721266 0.000107129 Force max component initial, final = 0.585212 7.09911e-05 Final line search alpha, max atom move = 1 7.09911e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58706 | 0.58706 | 0.58706 | 0.0 | 73.95 Neigh | 0.12137 | 0.12137 | 0.12137 | 0.0 | 15.29 Comm | 0.027106 | 0.027106 | 0.027106 | 0.0 | 3.41 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.07 Other | | 0.05756 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22860 ave 22860 max 22860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22860 Ave neighs/atom = 197.069 Neighbor list builds = 249 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 : 1297857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297857 -410.1985 -410.1985 241.64752 -307.22734 281.25324 750.91666 -410.1985 0 1297900 -410.20093 -410.20093 32.406669 40.921598 0.020075568 56.278334 -410.20093 0 1298000 -410.20101 -410.20101 -3.6146935 -3.5813223 -1.4444608 -5.8182975 -410.20101 0 1298100 -410.20102 -410.20102 0.81302345 0.033069959 1.6149067 0.79109373 -410.20102 0 1298200 -410.20102 -410.20102 -0.12041164 0.13666068 -0.30076261 -0.19713298 -410.20102 0 1298300 -410.20102 -410.20102 -0.014627531 0.025448712 -0.056262522 -0.013068781 -410.20102 0 1298400 -410.20102 -410.20102 0.00015652893 0.00082693495 -0.00010052271 -0.00025682544 -410.20102 0 1298500 -410.20102 -410.20102 5.5820308e-07 -1.8975465e-06 2.1021431e-06 1.4700126e-06 -410.20102 0 1298600 -410.20102 -410.20102 -6.0558432e-09 -4.3922561e-08 3.7801848e-08 -1.2046816e-08 -410.20102 0 1298700 -410.20102 -410.20102 1.3256492e-10 -6.2261425e-09 4.2989167e-10 6.1939456e-09 -410.20102 0 1298706 -410.20102 -410.20102 -4.3768923e-09 -5.4135369e-09 -2.1102079e-09 -5.6069322e-09 -410.20102 0 Loop time of 0.935523 on 1 procs for 849 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.19849943 -410.201015807 -410.201015807 Force two-norm initial, final = 0.761357 7.51375e-12 Force max component initial, final = 0.642916 4.80001e-12 Final line search alpha, max atom move = 1 4.80001e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80644 | 0.80644 | 0.80644 | 0.0 | 86.20 Neigh | 0.02404 | 0.02404 | 0.02404 | 0.0 | 2.57 Comm | 0.026963 | 0.026963 | 0.026963 | 0.0 | 2.88 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.09 Other | | 0.07707 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22848 ave 22848 max 22848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22848 Ave neighs/atom = 196.966 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 : 1298706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298706 -410.14419 -410.14419 266.9764 -243.76166 287.90099 756.78987 -410.14419 0 1298800 -410.14662 -410.14662 22.336126 20.661511 30.558331 15.788535 -410.14662 0 1298900 -410.14663 -410.14663 -0.42842174 -1.0976374 -0.71701406 0.52938629 -410.14663 0 1299000 -410.14663 -410.14663 -0.0081420857 0.023398173 0.068705507 -0.11652994 -410.14663 0 1299071 -410.14663 -410.14663 0.064975623 0.077512151 0.016427801 0.10098692 -410.14663 0 Loop time of 0.396881 on 1 procs for 365 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.144189998 -410.146633942 -410.146633942 Force two-norm initial, final = 0.749407 0.000110537 Force max component initial, final = 0.648074 8.64742e-05 Final line search alpha, max atom move = 1 8.64742e-05 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32868 | 0.32868 | 0.32868 | 0.0 | 82.82 Neigh | 0.024917 | 0.024917 | 0.024917 | 0.0 | 6.28 Comm | 0.012179 | 0.012179 | 0.012179 | 0.0 | 3.07 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.08 Other | | 0.03073 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22836 ave 22836 max 22836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22836 Ave neighs/atom = 196.862 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 : 1299071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299071 -410.09661 -410.09661 208.31502 -258.20041 193.78744 689.35803 -410.09661 0 1299100 -410.09838 -410.09838 176.87435 120.92124 110.18933 299.51248 -410.09838 0 1299200 -410.09851 -410.09851 -1.1996983 -1.7078404 -2.1189492 0.22769462 -410.09851 0 1299300 -410.09852 -410.09852 0.18786495 0.018992741 -0.4505621 0.99516422 -410.09852 0 1299400 -410.09852 -410.09852 -0.09520549 -0.12742358 -0.019105246 -0.13908765 -410.09852 0 1299500 -410.09852 -410.09852 -0.076392865 -0.10309653 -0.090885802 -0.035196266 -410.09852 0 1299600 -410.09852 -410.09852 0.0039451579 -0.00018155805 0.00092059968 0.011096432 -410.09852 0 1299631 -410.09852 -410.09852 0.00026480516 0.00076571758 0.00086260236 -0.00083390448 -410.09852 0 Loop time of 0.61937 on 1 procs for 560 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.09660674 -410.098515522 -410.098515522 Force two-norm initial, final = 0.673279 1.44459e-06 Force max component initial, final = 0.590466 7.38909e-07 Final line search alpha, max atom move = 1 7.38909e-07 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52999 | 0.52999 | 0.52999 | 0.0 | 85.57 Neigh | 0.019888 | 0.019888 | 0.019888 | 0.0 | 3.21 Comm | 0.018029 | 0.018029 | 0.018029 | 0.0 | 2.91 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.09 Other | | 0.0508 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22844 ave 22844 max 22844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22844 Ave neighs/atom = 196.931 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 : 1299631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299631 -410.05802 -410.05802 163.82232 -217.95402 132.79962 576.62135 -410.05802 0 1299700 -410.05928 -410.05928 -11.173387 -18.769063 -16.202831 1.4517322 -410.05928 0 1299800 -410.0593 -410.0593 1.0752264 6.104189 -5.0021998 2.12369 -410.0593 0 1299900 -410.05931 -410.05931 0.17606875 0.42597496 0.096875042 0.00535626 -410.05931 0 1300000 -410.05931 -410.05931 0.23941889 0.17618622 0.4650525 0.077017945 -410.05931 0 1300100 -410.05931 -410.05931 0.017707434 0.024674814 0.033895595 -0.005448109 -410.05931 0 1300200 -410.05931 -410.05931 0.00279249 -0.0010481004 0.002693639 0.0067319315 -410.05931 0 1300300 -410.05931 -410.05931 0.0026393913 0.0054465729 0.0024137479 5.7853164e-05 -410.05931 0 1300400 -410.05931 -410.05931 -1.6147802e-06 -2.1350604e-05 -5.1761771e-05 6.8268035e-05 -410.05931 0 1300500 -410.05931 -410.05931 2.1351725e-08 -8.5556832e-08 1.2348485e-07 2.6127163e-08 -410.05931 0 1300600 -410.05931 -410.05931 -5.2870232e-09 -5.1404276e-09 -1.3513349e-08 2.7927065e-09 -410.05931 0 1300700 -410.05931 -410.05931 2.0599052e-08 2.3644069e-08 2.8448005e-08 9.7050818e-09 -410.05931 0 1300800 -410.05931 -410.05931 4.8177343e-09 3.1178418e-09 3.598936e-09 7.7364252e-09 -410.05931 0 1300809 -410.05931 -410.05931 2.6410325e-09 3.7295318e-09 1.6673516e-09 2.5262141e-09 -410.05931 0 Loop time of 1.31574 on 1 procs for 1178 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.058021054 -410.059307614 -410.059307614 Force two-norm initial, final = 0.557185 5.00223e-12 Force max component initial, final = 0.493994 3.19611e-12 Final line search alpha, max atom move = 1 3.19611e-12 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1349 | 1.1349 | 1.1349 | 0.0 | 86.25 Neigh | 0.030658 | 0.030658 | 0.030658 | 0.0 | 2.33 Comm | 0.037872 | 0.037872 | 0.037872 | 0.0 | 2.88 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.02 Modify | 0.0011451 | 0.0011451 | 0.0011451 | 0.0 | 0.09 Other | | 0.111 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22844 ave 22844 max 22844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22844 Ave neighs/atom = 196.931 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 : 1300809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300809 -410.0294 -410.0294 115.21291 -159.63911 89.313589 415.96424 -410.0294 0 1300900 -410.03009 -410.03009 -1.9173715 1.5327578 -3.7178905 -3.5669817 -410.03009 0 1301000 -410.03009 -410.03009 -0.30410075 -0.67695798 1.3044436 -1.5397878 -410.03009 0 1301100 -410.03009 -410.03009 -0.013769561 -0.1088548 0.055602713 0.011943402 -410.03009 0 1301200 -410.03009 -410.03009 -0.053356437 -0.090944211 -0.035773572 -0.033351527 -410.03009 0 1301241 -410.03009 -410.03009 0.020781703 -0.041096036 0.032128458 0.071312687 -410.03009 0 Loop time of 0.497654 on 1 procs for 432 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 = -410.02939676 -410.030091123 -410.030091123 Force two-norm initial, final = 0.402023 7.91649e-05 Force max component initial, final = 0.35641 6.10987e-05 Final line search alpha, max atom move = 1 6.10987e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41875 | 0.41875 | 0.41875 | 0.0 | 84.14 Neigh | 0.022689 | 0.022689 | 0.022689 | 0.0 | 4.56 Comm | 0.014842 | 0.014842 | 0.014842 | 0.0 | 2.98 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.08 Other | | 0.04084 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22844 ave 22844 max 22844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22844 Ave neighs/atom = 196.931 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 : 1301241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301241 -410.0114 -410.0114 63.678645 -96.529844 43.257257 244.30852 -410.0114 0 1301300 -410.01166 -410.01166 0.64712246 4.5219789 -0.26149501 -2.3191166 -410.01166 0 1301400 -410.01166 -410.01166 -0.6744238 -1.3104948 0.22424667 -0.93702329 -410.01166 0 1301500 -410.01166 -410.01166 -0.14055679 -0.2153995 -0.65428631 0.44801544 -410.01166 0 1301600 -410.01166 -410.01166 -0.005969326 0.0098570835 -0.0071111017 -0.02065396 -410.01166 0 1301672 -410.01166 -410.01166 0.0044029262 -0.0046503553 0.003272204 0.01458693 -410.01166 0 Loop time of 0.448927 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 = -410.011404135 -410.011663887 -410.011663887 Force two-norm initial, final = 0.236186 1.70727e-05 Force max component initial, final = 0.209353 1.24993e-05 Final line search alpha, max atom move = 1 1.24993e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38659 | 0.38659 | 0.38659 | 0.0 | 86.12 Neigh | 0.012782 | 0.012782 | 0.012782 | 0.0 | 2.85 Comm | 0.012914 | 0.012914 | 0.012914 | 0.0 | 2.88 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.09 Other | | 0.03617 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22824 ave 22824 max 22824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22824 Ave neighs/atom = 196.759 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301672 -410.00482 -410.00482 16.092343 -20.334641 -5.6514534 74.263124 -410.00482 0 1301700 -410.00485 -410.00485 2.2891063 2.1750531 2.9376001 1.7546656 -410.00485 0 1301800 -410.00486 -410.00486 1.0680717 0.76110565 0.21831882 2.2247905 -410.00486 0 1301900 -410.00486 -410.00486 -0.17956038 -0.47367602 -0.37243572 0.3074306 -410.00486 0 1302000 -410.00486 -410.00486 -0.016132567 -0.1097139 -0.099875901 0.1611921 -410.00486 0 1302100 -410.00486 -410.00486 0.22502389 0.3179739 0.027739215 0.32935856 -410.00486 0 1302200 -410.00486 -410.00486 0.0034054659 0.00063440546 0.0037020704 0.0058799218 -410.00486 0 1302300 -410.00486 -410.00486 1.1605498e-05 -0.00020677973 7.9553798e-05 0.00016204242 -410.00486 0 1302400 -410.00486 -410.00486 6.8761703e-06 -5.046365e-05 4.3588885e-05 2.7503276e-05 -410.00486 0 1302473 -410.00486 -410.00486 2.4997643e-08 3.3373696e-08 5.9866192e-09 3.5632613e-08 -410.00486 0 Loop time of 0.81742 on 1 procs for 801 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.004824073 -410.004855459 -410.004855459 Force two-norm initial, final = 0.0698078 4.26825e-11 Force max component initial, final = 0.0636417 3.05358e-11 Final line search alpha, max atom move = 1 3.05358e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72164 | 0.72164 | 0.72164 | 0.0 | 88.28 Neigh | 0.0035541 | 0.0035541 | 0.0035541 | 0.0 | 0.43 Comm | 0.023259 | 0.023259 | 0.023259 | 0.0 | 2.85 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.09 Other | | 0.06811 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22816 ave 22816 max 22816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22816 Ave neighs/atom = 196.69 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302473 -410.00991 -410.00991 -1.3675228 78.200428 -29.359212 -52.943784 -410.00991 0 1302500 -410.00993 -410.00993 6.5696537 10.298252 5.1462042 4.264505 -410.00993 0 1302600 -410.00993 -410.00993 -0.83841837 -0.43175667 -0.17131552 -1.9121829 -410.00993 0 1302700 -410.00993 -410.00993 -0.40909919 0.20931633 -0.22106103 -1.2155529 -410.00993 0 1302800 -410.00993 -410.00993 -0.023413253 -0.032813263 -0.015906732 -0.021519765 -410.00993 0 1302900 -410.00993 -410.00993 0.0019519004 0.0026687182 0.0017926315 0.0013943516 -410.00993 0 1303000 -410.00993 -410.00993 1.6107332e-05 -3.3370003e-05 0.00010278406 -2.1092064e-05 -410.00993 0 1303100 -410.00993 -410.00993 2.9294663e-06 3.3359874e-06 4.5352904e-06 9.1712125e-07 -410.00993 0 1303200 -410.00993 -410.00993 2.7518844e-09 4.9757662e-09 -4.4686623e-09 7.7485492e-09 -410.00993 0 1303217 -410.00993 -410.00993 -1.3743818e-08 8.5238624e-08 -1.7023641e-07 4.3766329e-08 -410.00993 0 Loop time of 0.814363 on 1 procs for 744 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.00991069 -410.009934975 -410.009934975 Force two-norm initial, final = 0.0870607 1.74083e-10 Force max component initial, final = 0.0670169 1.45895e-10 Final line search alpha, max atom move = 1 1.45895e-10 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71401 | 0.71401 | 0.71401 | 0.0 | 87.68 Neigh | 0.0067227 | 0.0067227 | 0.0067227 | 0.0 | 0.83 Comm | 0.023227 | 0.023227 | 0.023227 | 0.0 | 2.85 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.09 Other | | 0.06951 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 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 : 1303217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303217 -410.02654 -410.02654 -9.20686 176.15484 -40.259612 -163.51581 -410.02654 0 1303300 -410.02672 -410.02672 3.8963526 -0.69106498 5.090918 7.2892048 -410.02672 0 1303400 -410.02672 -410.02672 -0.011252307 -0.018773314 0.0002953333 -0.015278939 -410.02672 0 1303500 -410.02672 -410.02672 0.024822614 -0.027151179 0.068806935 0.032812088 -410.02672 0 1303600 -410.02672 -410.02672 0.020501742 0.03368543 -0.007480118 0.035299914 -410.02672 0 1303700 -410.02672 -410.02672 -0.004534755 -0.0024062481 -0.0053409851 -0.0058570318 -410.02672 0 1303734 -410.02672 -410.02672 0.013320869 0.0022567827 0.041995353 -0.0042895282 -410.02672 0 Loop time of 0.528852 on 1 procs for 517 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.026542021 -410.026716442 -410.026716442 Force two-norm initial, final = 0.21554 3.84006e-05 Force max component initial, final = 0.150962 3.59905e-05 Final line search alpha, max atom move = 1 3.59905e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45982 | 0.45982 | 0.45982 | 0.0 | 86.95 Neigh | 0.01057 | 0.01057 | 0.01057 | 0.0 | 2.00 Comm | 0.015059 | 0.015059 | 0.015059 | 0.0 | 2.85 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.09 Other | | 0.04282 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 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 : 1303734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303734 -410.05419 -410.05419 -12.862884 273.45652 -49.814606 -262.23056 -410.05419 0 1303800 -410.05463 -410.05463 5.2499452 3.3472463 10.620298 1.7822914 -410.05463 0 1303900 -410.05464 -410.05464 -0.098321789 -0.5027968 0.036611139 0.1712203 -410.05464 0 1304000 -410.05464 -410.05464 -0.006584019 0.017358876 0.024163964 -0.061274898 -410.05464 0 1304100 -410.05464 -410.05464 -0.021593199 -0.020299298 -0.012028463 -0.032451837 -410.05464 0 1304200 -410.05464 -410.05464 -0.00022042969 -0.00028540878 -0.00019246906 -0.00018341124 -410.05464 0 1304300 -410.05464 -410.05464 7.4016147e-07 -5.5083898e-06 -3.6616403e-06 1.1390514e-05 -410.05464 0 1304400 -410.05464 -410.05464 1.8488339e-08 -3.5895661e-07 5.1017432e-07 -9.5752688e-08 -410.05464 0 1304500 -410.05464 -410.05464 -4.2940625e-09 -7.1152423e-10 -9.6545507e-09 -2.5161126e-09 -410.05464 0 1304600 -410.05464 -410.05464 -7.7506402e-10 -2.628756e-10 -9.3484108e-10 -1.1274754e-09 -410.05464 0 1304628 -410.05464 -410.05464 -9.6918576e-10 -8.4207709e-10 -2.0490681e-09 -1.6412067e-11 -410.05464 0 Loop time of 0.91505 on 1 procs for 894 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.054188915 -410.054638561 -410.054638561 Force two-norm initial, final = 0.338372 2.13405e-12 Force max component initial, final = 0.234344 1.75606e-12 Final line search alpha, max atom move = 1 1.75606e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79605 | 0.79605 | 0.79605 | 0.0 | 87.00 Neigh | 0.016335 | 0.016335 | 0.016335 | 0.0 | 1.79 Comm | 0.026256 | 0.026256 | 0.026256 | 0.0 | 2.87 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.08 Other | | 0.07546 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22808 ave 22808 max 22808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22808 Ave neighs/atom = 196.621 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304628 -410.09184 -410.09184 -20.847326 355.93824 -60.808871 -357.67135 -410.09184 0 1304700 -410.09265 -410.09265 -1.3576477 -4.520521 -8.5186741 8.9662519 -410.09265 0 1304800 -410.09266 -410.09266 0.33811388 3.9713654 1.0494905 -4.0065143 -410.09266 0 1304900 -410.09266 -410.09266 0.14087459 0.19931545 -0.12200379 0.34531212 -410.09266 0 1305000 -410.09266 -410.09266 0.0021000732 -0.00079763866 0.014068207 -0.0069703485 -410.09266 0 1305065 -410.09266 -410.09266 -0.00014244662 -0.0023552585 0.0011742961 0.00075362252 -410.09266 0 Loop time of 0.469963 on 1 procs for 437 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.091836463 -410.092656076 -410.092656076 Force two-norm initial, final = 0.450177 3.28795e-06 Force max component initial, final = 0.306505 2.01779e-06 Final line search alpha, max atom move = 1 2.01779e-06 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39966 | 0.39966 | 0.39966 | 0.0 | 85.04 Neigh | 0.01796 | 0.01796 | 0.01796 | 0.0 | 3.82 Comm | 0.01398 | 0.01398 | 0.01398 | 0.0 | 2.97 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.08 Other | | 0.03787 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22816 ave 22816 max 22816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22816 Ave neighs/atom = 196.69 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 : 1305065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305065 -410.13727 -410.13727 -73.609253 361.12441 -108.9067 -473.04546 -410.13727 0 1305100 -410.1385 -410.1385 8.4906917 13.635732 21.740873 -9.9045299 -410.1385 0 1305200 -410.13858 -410.13858 0.28090961 0.87024817 -0.28877599 0.26125665 -410.13858 0 1305300 -410.13859 -410.13859 -0.4405798 0.35270756 -0.67923583 -0.99521112 -410.13859 0 1305400 -410.13859 -410.13859 -0.23966061 -0.1679308 -0.40541843 -0.1456326 -410.13859 0 1305500 -410.13859 -410.13859 -0.00015492066 0.078527684 -0.084239442 0.0052469956 -410.13859 0 1305600 -410.13859 -410.13859 -0.016606401 0.00095447987 -0.037191599 -0.013582084 -410.13859 0 1305628 -410.13859 -410.13859 -0.0018371722 0.011548944 0.00078604844 -0.017846509 -410.13859 0 Loop time of 0.657962 on 1 procs for 563 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.137266618 -410.13858535 -410.13858535 Force two-norm initial, final = 0.537445 2.15996e-05 Force max component initial, final = 0.40536 1.52952e-05 Final line search alpha, max atom move = 1 1.52952e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54563 | 0.54563 | 0.54563 | 0.0 | 82.93 Neigh | 0.037451 | 0.037451 | 0.037451 | 0.0 | 5.69 Comm | 0.020201 | 0.020201 | 0.020201 | 0.0 | 3.07 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.09 Other | | 0.054 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1305628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305628 -410.18736 -410.18736 -167.24651 295.37283 -216.94581 -580.16653 -410.18736 0 1305700 -410.18917 -410.18917 -11.432594 5.456834 4.8444286 -44.599045 -410.18917 0 1305800 -410.18919 -410.18919 0.41987229 6.897328 5.8455109 -11.483222 -410.18919 0 1305900 -410.18922 -410.18922 4.8848537 5.6282612 5.443258 3.5830417 -410.18922 0 1306000 -410.18922 -410.18922 -0.23593746 -0.51788916 -0.20868832 0.018765101 -410.18922 0 1306100 -410.18922 -410.18922 -0.27505937 0.15373086 -1.1011162 0.12220727 -410.18922 0 1306200 -410.18922 -410.18922 0.13646361 -0.033241092 0.29581268 0.14681925 -410.18922 0 1306300 -410.18922 -410.18922 0.011818596 0.032976957 -0.020243164 0.022721995 -410.18922 0 1306400 -410.18922 -410.18922 0.00038673661 -0.0023167999 0.0013638151 0.0021131946 -410.18922 0 1306500 -410.18922 -410.18922 3.0090384e-08 -5.476588e-08 -2.8537118e-07 4.3040821e-07 -410.18922 0 1306600 -410.18922 -410.18922 1.5006326e-08 1.4236659e-08 1.2947282e-08 1.7835037e-08 -410.18922 0 1306700 -410.18922 -410.18922 -2.0376278e-09 -2.845102e-09 -1.0702414e-09 -2.1975399e-09 -410.18922 0 1306713 -410.18922 -410.18922 4.5547286e-09 7.29414e-09 1.53497e-09 4.835076e-09 -410.18922 0 Loop time of 1.29342 on 1 procs for 1085 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.187361848 -410.189223763 -410.189223763 Force two-norm initial, final = 0.610895 8.91546e-12 Force max component initial, final = 0.497115 6.24736e-12 Final line search alpha, max atom move = 1 6.24736e-12 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0397 | 1.0397 | 1.0397 | 0.0 | 80.39 Neigh | 0.10865 | 0.10865 | 0.10865 | 0.0 | 8.40 Comm | 0.040953 | 0.040953 | 0.040953 | 0.0 | 3.17 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.02 Modify | 0.0010464 | 0.0010464 | 0.0010464 | 0.0 | 0.08 Other | | 0.1028 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22840 ave 22840 max 22840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22840 Ave neighs/atom = 196.897 Neighbor list builds = 216 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306713 -410.2392 -410.2392 -190.44936 282.01517 -220.30691 -633.05632 -410.2392 0 1306800 -410.24127 -410.24127 25.470963 29.863464 34.914882 11.634543 -410.24127 0 1306900 -410.24132 -410.24132 13.401745 16.195385 18.009036 6.0008131 -410.24132 0 1307000 -410.24133 -410.24133 1.6177297 2.8159355 3.5393764 -1.5021228 -410.24133 0 1307100 -410.24133 -410.24133 -0.81424059 -1.0565189 -0.60197737 -0.7842255 -410.24133 0 1307200 -410.24133 -410.24133 -0.10477053 0.11107523 0.02993199 -0.45531882 -410.24133 0 1307300 -410.24133 -410.24133 0.31958532 0.46251438 0.32863201 0.16760958 -410.24133 0 1307367 -410.24133 -410.24133 0.011288795 0.024220073 0.040370548 -0.030724237 -410.24133 0 Loop time of 0.828809 on 1 procs for 654 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.239196064 -410.241329761 -410.241329761 Force two-norm initial, final = 0.646748 5.56794e-05 Force max component initial, final = 0.542349 3.45854e-05 Final line search alpha, max atom move = 1 3.45854e-05 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58997 | 0.58997 | 0.58997 | 0.0 | 71.18 Neigh | 0.15042 | 0.15042 | 0.15042 | 0.0 | 18.15 Comm | 0.030128 | 0.030128 | 0.030128 | 0.0 | 3.64 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.07 Other | | 0.05754 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22628 ave 22628 max 22628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22628 Ave neighs/atom = 195.069 Neighbor list builds = 324 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1307367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307367 -410.28912 -410.28912 -185.4393 276.56681 -211.76758 -621.11713 -410.28912 0 1307400 -410.29092 -410.29092 78.473016 19.179683 -5.2435563 221.48292 -410.29092 0 1307500 -410.29112 -410.29112 11.259657 0.4464517 -13.855522 47.188042 -410.29112 0 1307600 -410.29114 -410.29114 10.764902 5.8243288 1.9667172 24.503661 -410.29114 0 1307700 -410.29115 -410.29115 3.7123598 2.3083795 1.2850653 7.5436347 -410.29115 0 1307800 -410.29115 -410.29115 4.0730315 2.490215 1.1632774 8.5656019 -410.29115 0 1307900 -410.29115 -410.29115 1.2055989 0.61500701 0.014142681 2.987647 -410.29115 0 1308000 -410.29115 -410.29115 0.31161528 0.1403497 -0.046576645 0.84107279 -410.29115 0 1308100 -410.29115 -410.29115 -0.75604351 -0.85687892 -1.2311926 -0.180059 -410.29115 0 1308200 -410.29115 -410.29115 0.067523759 0.10695474 0.1408572 -0.045240659 -410.29115 0 1308300 -410.29115 -410.29115 0.032487954 -0.0043333105 0.06706317 0.034734001 -410.29115 0 1308400 -410.29115 -410.29115 0.0089475284 0.0025277837 0.0075213997 0.016793402 -410.29115 0 1308500 -410.29115 -410.29115 0.045082675 0.041851765 0.075940858 0.017455401 -410.29115 0 1308600 -410.29115 -410.29115 0.0020536771 -0.0032376137 0.0020608578 0.0073377872 -410.29115 0 1308700 -410.29115 -410.29115 0.00019550909 0.00041426983 0.0047964958 -0.0046242383 -410.29115 0 1308800 -410.29115 -410.29115 -2.9921787e-05 5.988906e-05 -6.6205631e-05 -8.3448789e-05 -410.29115 0 1308900 -410.29115 -410.29115 -4.143493e-05 0.0001470964 -0.00023330855 -3.8092643e-05 -410.29115 0 1309000 -410.29115 -410.29115 -4.359816e-05 -6.1956031e-05 -8.5389136e-05 1.6550688e-05 -410.29115 0 1309100 -410.29115 -410.29115 -3.139153e-06 -1.3039915e-06 -2.9869526e-06 -5.1265147e-06 -410.29115 0 1309109 -410.29115 -410.29115 6.4551694e-06 7.4777444e-06 7.5315126e-06 4.356251e-06 -410.29115 0 Loop time of 2.2233 on 1 procs for 1742 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.289122577 -410.291148517 -410.291148517 Force two-norm initial, final = 0.632263 1.37891e-08 Force max component initial, final = 0.532025 6.45112e-09 Final line search alpha, max atom move = 1 6.45112e-09 Iterations, force evaluations = 1742 3484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7807 | 1.7807 | 1.7807 | 0.0 | 80.09 Neigh | 0.18878 | 0.18878 | 0.18878 | 0.0 | 8.49 Comm | 0.087198 | 0.087198 | 0.087198 | 0.0 | 3.92 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.02 Modify | 0.0017354 | 0.0017354 | 0.0017354 | 0.0 | 0.08 Other | | 0.1645 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22645 ave 22645 max 22645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22645 Ave neighs/atom = 195.216 Neighbor list builds = 400 Dangerous builds = 371 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309109 -410.33217 -410.33217 -151.1544 241.13326 -195.55034 -499.04613 -410.33217 0 1309200 -410.33355 -410.33355 10.740798 1.8294621 -15.405813 45.798746 -410.33355 0 1309300 -410.33359 -410.33359 7.9073469 1.8806548 -9.9064239 31.74781 -410.33359 0 1309400 -410.3336 -410.3336 1.0678837 0.7290601 0.41203405 2.0625569 -410.3336 0 1309500 -410.3336 -410.3336 1.5231856 0.99008138 0.42849438 3.1509811 -410.3336 0 1309600 -410.3336 -410.3336 0.38369661 0.22223166 0.019273596 0.90958457 -410.3336 0 1309700 -410.3336 -410.3336 0.38994212 0.25819977 0.12226903 0.78935756 -410.3336 0 1309800 -410.3336 -410.3336 0.85349039 0.52652567 0.14647584 1.8874697 -410.3336 0 1309900 -410.3336 -410.3336 -0.22666092 -0.14386788 -0.051225631 -0.48488925 -410.3336 0 1310000 -410.3336 -410.3336 -0.25733807 -0.14248416 0.0079422155 -0.63747225 -410.3336 0 1310100 -410.3336 -410.3336 -0.27041933 -0.14812986 0.013227932 -0.67635605 -410.3336 0 1310200 -410.3336 -410.3336 0.0055543236 0.0041426596 0.00324785 0.0092724613 -410.3336 0 1310300 -410.3336 -410.3336 4.3162391e-05 -2.9316854e-05 -0.00017267873 0.00033148275 -410.3336 0 1310400 -410.3336 -410.3336 -0.00022367824 -0.00022762361 -0.00031649155 -0.00012691956 -410.3336 0 1310500 -410.3336 -410.3336 -2.2664568e-06 -3.130516e-07 2.9139078e-06 -9.4002267e-06 -410.3336 0 1310600 -410.3336 -410.3336 -6.5318198e-08 -6.1748547e-08 -1.0675003e-07 -2.7456012e-08 -410.3336 0 1310682 -410.3336 -410.3336 1.0094085e-08 1.7154462e-08 1.8308814e-08 -5.1810227e-09 -410.3336 0 Loop time of 1.84102 on 1 procs for 1573 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.332169721 -410.333601575 -410.333601575 Force two-norm initial, final = 0.522757 2.60994e-11 Force max component initial, final = 0.427393 1.56803e-11 Final line search alpha, max atom move = 1 1.56803e-11 Iterations, force evaluations = 1573 3146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4196 | 1.4196 | 1.4196 | 0.0 | 77.11 Neigh | 0.22082 | 0.22082 | 0.22082 | 0.0 | 11.99 Comm | 0.06117 | 0.06117 | 0.06117 | 0.0 | 3.32 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.02 Modify | 0.0014751 | 0.0014751 | 0.0014751 | 0.0 | 0.08 Other | | 0.1377 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22652 ave 22652 max 22652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22652 Ave neighs/atom = 195.276 Neighbor list builds = 470 Dangerous builds = 441 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310682 -410.36253 -410.36253 -93.569431 208.7813 -167.07724 -322.41236 -410.36253 0 1310700 -410.36306 -410.36306 -11.706778 -26.665569 -30.053491 21.598725 -410.36306 0 1310800 -410.36317 -410.36317 -17.143488 -20.972863 -26.593051 -3.8645501 -410.36317 0 1310900 -410.36318 -410.36318 -2.8749466 -3.8988963 -5.1578055 0.43186199 -410.36318 0 1311000 -410.36318 -410.36318 -3.1071878 -4.7458079 -6.4775653 1.9018098 -410.36318 0 1311100 -410.36318 -410.36318 -1.0465638 -1.4903057 -1.9789315 0.32954579 -410.36318 0 1311200 -410.36318 -410.36318 -0.2820368 -0.76791042 -1.1950702 1.1168702 -410.36318 0 1311300 -410.36318 -410.36318 -0.40596345 0.085648018 0.10540252 -1.4089409 -410.36318 0 1311400 -410.36318 -410.36318 0.019564779 0.040114369 -0.0032869794 0.021866947 -410.36318 0 1311500 -410.36318 -410.36318 0.0082095784 -0.0046301963 0.018377524 0.010881407 -410.36318 0 1311600 -410.36318 -410.36318 0.0029324174 0.0070614037 -0.000917349 0.0026531977 -410.36318 0 1311700 -410.36318 -410.36318 0.0029017293 -0.00087888999 0.0066918206 0.0028922573 -410.36318 0 1311800 -410.36318 -410.36318 -1.0606791e-05 -0.0007797489 9.1764871e-05 0.00065616365 -410.36318 0 1311900 -410.36318 -410.36318 -1.8337262e-06 -8.5073333e-07 -2.1175046e-06 -2.5329408e-06 -410.36318 0 1312000 -410.36318 -410.36318 4.3141294e-07 5.5716002e-07 9.1527123e-08 6.4555169e-07 -410.36318 0 1312089 -410.36318 -410.36318 -2.4538397e-08 -2.9155289e-08 -1.8338245e-08 -2.6121657e-08 -410.36318 0 Loop time of 1.62027 on 1 procs for 1407 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.362533225 -410.363184398 -410.363184398 Force two-norm initial, final = 0.371544 3.71171e-11 Force max component initial, final = 0.276086 2.49593e-11 Final line search alpha, max atom move = 1 2.49593e-11 Iterations, force evaluations = 1407 2814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2875 | 1.2875 | 1.2875 | 0.0 | 79.46 Neigh | 0.15231 | 0.15231 | 0.15231 | 0.0 | 9.40 Comm | 0.052747 | 0.052747 | 0.052747 | 0.0 | 3.26 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.02 Modify | 0.0013247 | 0.0013247 | 0.0013247 | 0.0 | 0.08 Other | | 0.1262 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22696 ave 22696 max 22696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22696 Ave neighs/atom = 195.655 Neighbor list builds = 320 Dangerous builds = 275 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312089 -410.37354 -410.37354 -46.721445 146.81866 -142.51947 -144.46352 -410.37354 0 1312100 -410.37365 -410.37365 -7.7291896 0.50326637 -10.572893 -13.117942 -410.37365 0 1312200 -410.37366 -410.37366 -0.49215013 0.70917392 -1.0377967 -1.1478276 -410.37366 0 1312300 -410.37366 -410.37366 0.088964146 0.15668852 0.95317411 -0.84297018 -410.37366 0 1312400 -410.37366 -410.37366 -0.016572275 -0.018204306 -0.019853206 -0.011659314 -410.37366 0 1312500 -410.37366 -410.37366 -0.0068102578 0.0054430961 -0.020599985 -0.0052738844 -410.37366 0 1312600 -410.37366 -410.37366 -0.00015832386 -0.0037322681 -0.00073733206 0.0039946286 -410.37366 0 1312700 -410.37366 -410.37366 0.00028962264 0.0012801129 -0.0011743404 0.00076309541 -410.37366 0 1312800 -410.37366 -410.37366 -1.8629856e-06 -1.9635042e-06 -8.7395452e-07 -2.7514981e-06 -410.37366 0 1312900 -410.37366 -410.37366 1.9942361e-09 -3.4155526e-07 4.1175467e-07 -6.4216699e-08 -410.37366 0 1313000 -410.37366 -410.37366 7.632853e-10 4.0055582e-09 -6.240625e-09 4.5249227e-09 -410.37366 0 1313019 -410.37366 -410.37366 -1.3585857e-09 7.1727778e-10 -2.2706266e-09 -2.5224084e-09 -410.37366 0 Loop time of 0.966938 on 1 procs for 930 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.373544615 -410.373662423 -410.373662423 Force two-norm initial, final = 0.217977 4.40134e-12 Force max component initial, final = 0.125714 2.15989e-12 Final line search alpha, max atom move = 1 2.15989e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83973 | 0.83973 | 0.83973 | 0.0 | 86.84 Neigh | 0.016518 | 0.016518 | 0.016518 | 0.0 | 1.71 Comm | 0.028008 | 0.028008 | 0.028008 | 0.0 | 2.90 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.09 Other | | 0.08162 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 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 : 1313019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313019 -410.36138 -410.36138 0.59608492 42.098885 -102.10879 61.798163 -410.36138 0 1313100 -410.36148 -410.36148 2.7183743 3.2843784 1.4179939 3.4527504 -410.36148 0 1313200 -410.36148 -410.36148 0.055916941 0.20576399 -0.17829736 0.14028419 -410.36148 0 1313300 -410.36148 -410.36148 -0.0019070468 0.018019314 0.014719455 -0.038459909 -410.36148 0 1313400 -410.36148 -410.36148 -0.018232044 -0.016339641 -0.068975693 0.030619203 -410.36148 0 1313500 -410.36148 -410.36148 -0.0010233215 -0.00099502142 -0.0012803791 -0.00079456387 -410.36148 0 1313600 -410.36148 -410.36148 5.786012e-05 2.0561651e-05 3.4687596e-05 0.00011833111 -410.36148 0 1313694 -410.36148 -410.36148 -1.9482716e-06 -2.0221229e-07 -1.0679037e-06 -4.5746987e-06 -410.36148 0 Loop time of 0.699635 on 1 procs for 675 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.36138367 -410.361477791 -410.361477791 Force two-norm initial, final = 0.116141 6.94928e-09 Force max component initial, final = 0.0874281 3.91684e-09 Final line search alpha, max atom move = 1 3.91684e-09 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61562 | 0.61562 | 0.61562 | 0.0 | 87.99 Neigh | 0.0031676 | 0.0031676 | 0.0031676 | 0.0 | 0.45 Comm | 0.019921 | 0.019921 | 0.019921 | 0.0 | 2.85 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.09 Other | | 0.06018 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313694 -410.32685 -410.32685 65.234371 -73.541362 -60.250886 329.49536 -410.32685 0 1313700 -410.32743 -410.32743 -7.5286125 -13.606198 -16.967951 7.9883116 -410.32743 0 1313800 -410.32759 -410.32759 17.720244 12.430902 17.080097 23.649733 -410.32759 0 1313900 -410.32759 -410.32759 -0.82823166 -0.37103461 -0.85105598 -1.2626044 -410.32759 0 1314000 -410.32759 -410.32759 -0.59083025 -0.54446384 -0.8330651 -0.39496181 -410.32759 0 1314100 -410.32759 -410.32759 0.60850878 1.0512263 -0.10856432 0.88286441 -410.32759 0 1314200 -410.32759 -410.32759 -0.11572699 0.091904881 -0.260916 -0.17816987 -410.32759 0 1314300 -410.32759 -410.32759 0.01646892 0.021837902 0.020913663 0.0066551952 -410.32759 0 1314400 -410.32759 -410.32759 -0.02541295 -0.036446023 -0.021625708 -0.01816712 -410.32759 0 1314500 -410.32759 -410.32759 -0.00094398345 -0.00053870709 -0.0018338387 -0.00045940458 -410.32759 0 1314600 -410.32759 -410.32759 -0.00087988078 -0.0046900238 3.8516466e-05 0.002011865 -410.32759 0 1314700 -410.32759 -410.32759 -0.00035259344 -0.00059175396 -0.00064351754 0.00017749117 -410.32759 0 1314800 -410.32759 -410.32759 -5.0608289e-05 0.00016163174 -0.00012086144 -0.00019259516 -410.32759 0 1314900 -410.32759 -410.32759 -1.3269163e-09 -3.5009796e-07 -1.9472299e-07 5.408402e-07 -410.32759 0 1315000 -410.32759 -410.32759 4.2751114e-09 -5.4054596e-09 6.9753199e-08 -5.1522405e-08 -410.32759 0 1315065 -410.32759 -410.32759 -7.508363e-09 -6.8339624e-11 -5.5598058e-09 -1.6896944e-08 -410.32759 0 Loop time of 1.43995 on 1 procs for 1371 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.326846236 -410.327592636 -410.327592636 Force two-norm initial, final = 0.314351 1.52991e-11 Force max component initial, final = 0.282122 1.44662e-11 Final line search alpha, max atom move = 1 1.44662e-11 Iterations, force evaluations = 1371 2742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2536 | 1.2536 | 1.2536 | 0.0 | 87.06 Neigh | 0.020414 | 0.020414 | 0.020414 | 0.0 | 1.42 Comm | 0.04172 | 0.04172 | 0.04172 | 0.0 | 2.90 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.02 Modify | 0.0012803 | 0.0012803 | 0.0012803 | 0.0 | 0.09 Other | | 0.1226 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 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 : 1315065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315065 -410.27413 -410.27413 126.42584 -171.2641 -30.43824 580.97987 -410.27413 0 1315100 -410.27595 -410.27595 44.808579 15.63591 56.886771 61.903056 -410.27595 0 1315200 -410.27602 -410.27602 1.626659 7.2465941 2.2195813 -4.5861985 -410.27602 0 1315300 -410.27602 -410.27602 -0.31745098 0.29823951 -0.91165846 -0.33893399 -410.27602 0 1315400 -410.27602 -410.27602 -0.038946778 -0.066600483 -0.060511899 0.010272049 -410.27602 0 1315500 -410.27602 -410.27602 -0.065682438 -0.04710374 -0.040062964 -0.10988061 -410.27602 0 1315600 -410.27602 -410.27602 -0.0033967327 0.0021939786 -0.014220687 0.0018365106 -410.27602 0 1315700 -410.27602 -410.27602 -0.0033651699 -0.02363159 -0.00061388999 0.01414997 -410.27602 0 1315800 -410.27602 -410.27602 0.0032900844 0.0054614376 0.0011518341 0.0032569816 -410.27602 0 1315900 -410.27602 -410.27602 -1.4955716e-05 -0.00029465255 0.00011832395 0.00013146145 -410.27602 0 1316000 -410.27602 -410.27602 -2.8511496e-06 -5.5505774e-06 -2.0167007e-07 -2.8012014e-06 -410.27602 0 1316100 -410.27602 -410.27602 1.1388816e-07 1.1161251e-07 8.7349547e-08 1.4270243e-07 -410.27602 0 1316200 -410.27602 -410.27602 -7.6480812e-09 -9.0978834e-09 -1.2535202e-08 -1.3111582e-09 -410.27602 0 1316300 -410.27602 -410.27602 1.1721803e-10 -6.8861597e-10 -5.9966002e-10 1.6399301e-09 -410.27602 0 1316329 -410.27602 -410.27602 1.3044348e-10 5.893403e-13 -2.226929e-10 6.13434e-10 -410.27602 0 Loop time of 1.38277 on 1 procs for 1264 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.274128738 -410.276018634 -410.276018634 Force two-norm initial, final = 0.548627 1.03079e-12 Force max component initial, final = 0.49748 5.25191e-13 Final line search alpha, max atom move = 1 5.25191e-13 Iterations, force evaluations = 1264 2528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1927 | 1.1927 | 1.1927 | 0.0 | 86.26 Neigh | 0.029495 | 0.029495 | 0.029495 | 0.0 | 2.13 Comm | 0.040591 | 0.040591 | 0.040591 | 0.0 | 2.94 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.02 Modify | 0.0012333 | 0.0012333 | 0.0012333 | 0.0 | 0.09 Other | | 0.1185 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22784 ave 22784 max 22784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22784 Ave neighs/atom = 196.414 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 : 1316329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316329 -410.20825 -410.20825 184.99264 -202.8058 -11.560688 769.3444 -410.20825 0 1316400 -410.21135 -410.21135 -3.6742073 1.7286488 -2.8537958 -9.897475 -410.21135 0 1316500 -410.21137 -410.21137 -4.9960987 -6.0275502 -2.3007119 -6.6600339 -410.21137 0 1316600 -410.21137 -410.21137 -0.063238303 0.10588686 -0.11466298 -0.18093879 -410.21137 0 1316700 -410.21137 -410.21137 0.00025477331 -0.012732293 -0.0038641168 0.017360729 -410.21137 0 1316800 -410.21137 -410.21137 0.00020864973 0.0020615688 -0.0014130177 -2.2601818e-05 -410.21137 0 1316900 -410.21137 -410.21137 2.6966466e-08 1.6475589e-07 -1.6638176e-07 8.2525271e-08 -410.21137 0 1316935 -410.21137 -410.21137 -1.7549834e-08 -1.1715802e-08 -2.568652e-08 -1.5247179e-08 -410.21137 0 Loop time of 0.631377 on 1 procs for 606 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.208249226 -410.211367299 -410.211367299 Force two-norm initial, final = 0.718315 9.41361e-11 Force max component initial, final = 0.658847 2.20002e-11 Final line search alpha, max atom move = 1 2.20002e-11 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53947 | 0.53947 | 0.53947 | 0.0 | 85.44 Neigh | 0.020782 | 0.020782 | 0.020782 | 0.0 | 3.29 Comm | 0.018594 | 0.018594 | 0.018594 | 0.0 | 2.94 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.08 Other | | 0.0519 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22772 ave 22772 max 22772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22772 Ave neighs/atom = 196.31 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316935 -410.13608 -410.13608 226.79196 -227.70896 13.683607 894.40123 -410.13608 0 1317000 -410.14005 -410.14005 -18.810021 -30.994197 15.770015 -41.205883 -410.14005 0 1317100 -410.14007 -410.14007 -0.0039059149 -0.40091835 -0.092498406 0.48169901 -410.14007 0 1317200 -410.14007 -410.14007 1.3240633 0.6344254 2.198069 1.1396956 -410.14007 0 1317300 -410.14007 -410.14007 0.016359789 0.031334382 0.022917649 -0.0051726654 -410.14007 0 1317400 -410.14007 -410.14007 0.001908942 -0.001946098 0.0053946834 0.0022782405 -410.14007 0 1317500 -410.14007 -410.14007 3.1713821e-05 3.610065e-05 3.317766e-05 2.5863154e-05 -410.14007 0 1317550 -410.14007 -410.14007 -4.6966493e-07 -3.9500537e-07 -5.2880856e-07 -4.8518087e-07 -410.14007 0 Loop time of 0.661773 on 1 procs for 615 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.136083731 -410.140070807 -410.140070807 Force two-norm initial, final = 0.831231 9.49986e-10 Force max component initial, final = 0.766079 4.53005e-10 Final line search alpha, max atom move = 1 4.53005e-10 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56222 | 0.56222 | 0.56222 | 0.0 | 84.96 Neigh | 0.023751 | 0.023751 | 0.023751 | 0.0 | 3.59 Comm | 0.019863 | 0.019863 | 0.019863 | 0.0 | 3.00 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.09 Other | | 0.0552 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 Neighbor list builds = 49 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317550 -410.06247 -410.06247 202.43322 -325.0478 -2.4755571 934.82301 -410.06247 0 1317600 -410.06649 -410.06649 -39.663663 8.573672 -25.608845 -101.95582 -410.06649 0 1317700 -410.06662 -410.06662 -0.69355375 -0.26299534 -1.0143959 -0.80326997 -410.06662 0 1317800 -410.06662 -410.06662 -0.21121319 0.8491345 -1.267429 -0.21534504 -410.06662 0 1317900 -410.06662 -410.06662 -0.3679275 -0.54911197 0.014170713 -0.56884125 -410.06662 0 1318000 -410.06662 -410.06662 -0.0044339512 -0.0053452089 -0.0025516227 -0.0054050222 -410.06662 0 1318100 -410.06662 -410.06662 -5.1412929e-07 -1.7810672e-05 1.3908535e-05 2.3597495e-06 -410.06662 0 1318200 -410.06662 -410.06662 -6.2716109e-07 -8.9300986e-08 -1.3564648e-06 -4.3571751e-07 -410.06662 0 1318300 -410.06662 -410.06662 -4.4001875e-09 -3.4191975e-09 -4.1963291e-09 -5.5850358e-09 -410.06662 0 1318333 -410.06662 -410.06662 1.9929238e-10 -1.6403804e-10 -2.5064573e-09 3.2683725e-09 -410.06662 0 Loop time of 0.853848 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 = -410.062469705 -410.066622864 -410.066622864 Force two-norm initial, final = 0.887206 4.84465e-12 Force max component initial, final = 0.800872 2.79947e-12 Final line search alpha, max atom move = 1 2.79947e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70927 | 0.70927 | 0.70927 | 0.0 | 83.07 Neigh | 0.04972 | 0.04972 | 0.04972 | 0.0 | 5.82 Comm | 0.026022 | 0.026022 | 0.026022 | 0.0 | 3.05 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.09 Other | | 0.06793 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23000 ave 23000 max 23000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23000 Ave neighs/atom = 198.276 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 : 1318333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318333 -410.10016 -410.10016 -120.95366 -45.699683 134.14672 -451.30801 -410.10016 0 1318400 -410.10103 -410.10103 7.6738751 3.0009726 1.5265553 18.494097 -410.10103 0 1318500 -410.10105 -410.10105 -0.68415783 -2.2353325 -0.29129978 0.47415877 -410.10105 0 1318600 -410.10105 -410.10105 -0.15753203 -0.32171337 -0.26877531 0.11789259 -410.10105 0 1318700 -410.10105 -410.10105 0.0043755647 0.022069412 -0.0017215667 -0.0072211515 -410.10105 0 1318766 -410.10105 -410.10105 0.00075314329 0.00289397 -0.00131766 0.00068311988 -410.10105 0 Loop time of 0.459936 on 1 procs for 433 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.100163614 -410.101051699 -410.101051699 Force two-norm initial, final = 0.420696 4.25417e-06 Force max component initial, final = 0.386718 2.47958e-06 Final line search alpha, max atom move = 1 2.47958e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.386 | 0.386 | 0.386 | 0.0 | 83.92 Neigh | 0.023206 | 0.023206 | 0.023206 | 0.0 | 5.05 Comm | 0.013761 | 0.013761 | 0.013761 | 0.0 | 2.99 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.08 Other | | 0.03651 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23024 ave 23024 max 23024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23024 Ave neighs/atom = 198.483 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318766 -410.02843 -410.02843 225.51325 -306.92981 57.69813 925.77142 -410.02843 0 1318800 -410.03198 -410.03198 10.686762 12.993556 0.95791618 18.108813 -410.03198 0 1318900 -410.03218 -410.03218 1.2848822 3.739456 0.082815994 0.032374479 -410.03218 0 1319000 -410.03218 -410.03218 -0.78543617 -0.97227929 -0.55842855 -0.82560068 -410.03218 0 1319100 -410.03218 -410.03218 -0.26198606 -0.27231827 -0.36298253 -0.15065736 -410.03218 0 1319200 -410.03218 -410.03218 -0.0088635034 -0.0080579132 -0.010112128 -0.0084204692 -410.03218 0 1319300 -410.03218 -410.03218 1.5420508e-05 -9.1068521e-05 -0.00034917258 0.00048650263 -410.03218 0 1319400 -410.03218 -410.03218 3.0874284e-06 1.6494455e-06 1.3096995e-06 6.3031402e-06 -410.03218 0 1319500 -410.03218 -410.03218 -1.4842015e-08 -4.9380422e-08 -4.6355379e-07 4.6840817e-07 -410.03218 0 1319600 -410.03218 -410.03218 -4.035924e-09 -2.323399e-08 -9.6770829e-09 2.0803301e-08 -410.03218 0 1319656 -410.03218 -410.03218 1.5564393e-09 3.1837665e-09 -1.5689691e-09 3.0545205e-09 -410.03218 0 Loop time of 0.971009 on 1 procs for 890 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.028429085 -410.032184819 -410.032184819 Force two-norm initial, final = 0.872563 5.48372e-12 Force max component initial, final = 0.793188 2.72907e-12 Final line search alpha, max atom move = 1 2.72907e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82901 | 0.82901 | 0.82901 | 0.0 | 85.38 Neigh | 0.032075 | 0.032075 | 0.032075 | 0.0 | 3.30 Comm | 0.028571 | 0.028571 | 0.028571 | 0.0 | 2.94 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.08 Other | | 0.08038 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22924 ave 22924 max 22924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22924 Ave neighs/atom = 197.621 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319656 -409.96479 -409.96479 168.67414 -344.29299 18.19069 832.12473 -409.96479 0 1319700 -409.96777 -409.96777 -15.52703 -47.817327 3.6925021 -2.4562639 -409.96777 0 1319800 -409.96786 -409.96786 4.1929342 4.3943145 7.595498 0.58899008 -409.96786 0 1319900 -409.96786 -409.96786 1.6183721 2.5104202 0.58461718 1.7600788 -409.96786 0 1320000 -409.96786 -409.96786 -0.13633922 -0.01206176 -0.61975624 0.22280036 -409.96786 0 1320100 -409.96786 -409.96786 -0.0038418669 0.013434286 -0.040186796 0.01522691 -409.96786 0 1320200 -409.96786 -409.96786 1.6588258e-05 -0.00025083213 0.00023615794 6.4438968e-05 -409.96786 0 1320279 -409.96786 -409.96786 -6.7293029e-07 -6.3354455e-07 -6.5213113e-07 -7.3311521e-07 -409.96786 0 Loop time of 0.677146 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 = -409.964794709 -409.967862448 -409.967862448 Force two-norm initial, final = 0.803614 1.88798e-09 Force max component initial, final = 0.713101 6.28137e-10 Final line search alpha, max atom move = 1 6.28137e-10 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57556 | 0.57556 | 0.57556 | 0.0 | 85.00 Neigh | 0.025606 | 0.025606 | 0.025606 | 0.0 | 3.78 Comm | 0.019883 | 0.019883 | 0.019883 | 0.0 | 2.94 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.09 Other | | 0.05537 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22892 ave 22892 max 22892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22892 Ave neighs/atom = 197.345 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 : 1320279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320279 -409.90863 -409.90863 121.83252 -326.3462 -11.949606 703.79336 -409.90863 0 1320300 -409.91073 -409.91073 -62.96186 -83.356176 -121.11853 15.589129 -409.91073 0 1320400 -409.91086 -409.91086 4.1061614 2.6180268 4.3887097 5.3117476 -409.91086 0 1320500 -409.91086 -409.91086 -2.2908807 -0.77670191 -4.5545268 -1.5414134 -409.91086 0 1320600 -409.91086 -409.91086 -0.10847286 0.14642343 -0.35752316 -0.11431886 -409.91086 0 1320700 -409.91086 -409.91086 -0.0079531176 -0.0079110475 0.0051136018 -0.021061907 -409.91086 0 1320800 -409.91086 -409.91086 -0.0033384391 -0.0045532607 -0.0032674705 -0.0021945862 -409.91086 0 1320900 -409.91086 -409.91086 -6.7673572e-05 -0.00032087044 0.00061338772 -0.000495538 -409.91086 0 1321000 -409.91086 -409.91086 1.174902e-05 1.1073059e-05 1.1794232e-05 1.2379768e-05 -409.91086 0 1321100 -409.91086 -409.91086 6.4254377e-09 8.6374998e-09 1.0414628e-08 2.2418516e-10 -409.91086 0 1321197 -409.91086 -409.91086 -9.8151103e-10 5.3762872e-10 -1.0080835e-09 -2.4740784e-09 -409.91086 0 Loop time of 1.00537 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 = -409.908626049 -409.910859293 -409.910859293 Force two-norm initial, final = 0.692494 3.04782e-12 Force max component initial, final = 0.603225 2.12018e-12 Final line search alpha, max atom move = 1 2.12018e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8701 | 0.8701 | 0.8701 | 0.0 | 86.55 Neigh | 0.020359 | 0.020359 | 0.020359 | 0.0 | 2.03 Comm | 0.029135 | 0.029135 | 0.029135 | 0.0 | 2.90 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.09 Other | | 0.0847 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22900 ave 22900 max 22900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22900 Ave neighs/atom = 197.414 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 : 1321197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321197 -409.86139 -409.86139 79.958963 -276.78101 -36.106334 552.76423 -409.86139 0 1321200 -409.86171 -409.86171 -184.61151 329.91602 -457.30528 -426.44527 -409.86171 0 1321300 -409.86287 -409.86287 3.1643329 3.2787164 3.9891093 2.2251731 -409.86287 0 1321400 -409.86287 -409.86287 0.3836558 0.82717998 -0.17436072 0.49814815 -409.86287 0 1321500 -409.86288 -409.86288 0.21742962 0.0058187678 0.50664414 0.13982596 -409.86288 0 1321600 -409.86288 -409.86288 0.0005656096 0.00060721248 0.00076769957 0.00032191674 -409.86288 0 1321700 -409.86288 -409.86288 5.0770164e-06 3.3921116e-05 8.5074849e-05 -0.00010376492 -409.86288 0 1321800 -409.86288 -409.86288 1.8473304e-06 1.9455079e-06 1.4978643e-06 2.0986191e-06 -409.86288 0 1321900 -409.86288 -409.86288 -5.0940419e-09 -6.0447018e-08 7.8180693e-08 -3.30158e-08 -409.86288 0 1322000 -409.86288 -409.86288 7.9204848e-09 1.1547056e-08 9.5562155e-09 2.6581827e-09 -409.86288 0 1322039 -409.86288 -409.86288 -1.1761128e-09 -1.0059901e-09 -2.388374e-09 -1.3397432e-10 -409.86288 0 Loop time of 0.910343 on 1 procs for 842 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.86139453 -409.862875016 -409.862875016 Force two-norm initial, final = 0.553879 2.49012e-12 Force max component initial, final = 0.473837 2.04749e-12 Final line search alpha, max atom move = 1 2.04749e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78463 | 0.78463 | 0.78463 | 0.0 | 86.19 Neigh | 0.022861 | 0.022861 | 0.022861 | 0.0 | 2.51 Comm | 0.026474 | 0.026474 | 0.026474 | 0.0 | 2.91 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.09 Other | | 0.0754 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22932 ave 22932 max 22932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22932 Ave neighs/atom = 197.69 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 : 1322039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322039 -409.82471 -409.82471 42.457667 -218.28575 -50.791964 396.45071 -409.82471 0 1322100 -409.82553 -409.82553 3.0635096 -3.3934876 17.63653 -5.0525133 -409.82553 0 1322200 -409.82554 -409.82554 0.47232956 0.77828084 0.18834242 0.45036544 -409.82554 0 1322300 -409.82554 -409.82554 -0.030696151 -0.025468831 -0.013627132 -0.052992491 -409.82554 0 1322400 -409.82554 -409.82554 0.0053775686 0.005630952 0.0071942876 0.0033074662 -409.82554 0 1322500 -409.82554 -409.82554 -0.0058869872 -0.0061848479 -0.006437729 -0.0050383846 -409.82554 0 1322600 -409.82554 -409.82554 -0.00022683542 -0.00022943687 -0.00023425204 -0.00021681735 -409.82554 0 1322700 -409.82554 -409.82554 -8.9473533e-06 -8.7285011e-06 -9.209628e-06 -8.9039306e-06 -409.82554 0 1322800 -409.82554 -409.82554 -1.6828565e-08 6.8855988e-09 -1.3236174e-07 7.4990444e-08 -409.82554 0 1322847 -409.82554 -409.82554 1.8961111e-08 6.0248789e-09 1.8120607e-08 3.2737848e-08 -409.82554 0 Loop time of 0.83904 on 1 procs for 808 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.824713735 -409.825537676 -409.825537676 Force two-norm initial, final = 0.408258 3.34328e-11 Force max component initial, final = 0.339875 2.80629e-11 Final line search alpha, max atom move = 1 2.80629e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72809 | 0.72809 | 0.72809 | 0.0 | 86.78 Neigh | 0.017639 | 0.017639 | 0.017639 | 0.0 | 2.10 Comm | 0.023931 | 0.023931 | 0.023931 | 0.0 | 2.85 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.09 Other | | 0.06846 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22944 ave 22944 max 22944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22944 Ave neighs/atom = 197.793 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 : 1322847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322847 -409.79966 -409.79966 16.2678 -143.2899 -57.117776 249.21108 -409.79966 0 1322900 -409.8 -409.8 14.468273 12.051417 11.615929 19.737473 -409.8 0 1323000 -409.80001 -409.80001 -0.37456333 -0.28709309 -0.82826547 -0.0083314259 -409.80001 0 1323100 -409.80001 -409.80001 -0.17364973 -0.26385254 -0.23825516 -0.018841482 -409.80001 0 1323200 -409.80001 -409.80001 0.00019871536 0.0026633015 -0.0013846935 -0.00068246199 -409.80001 0 1323300 -409.80001 -409.80001 0.00033855559 0.00046047297 0.00061374128 -5.8547491e-05 -409.80001 0 1323400 -409.80001 -409.80001 4.202033e-07 3.347055e-07 2.4814488e-07 6.7775953e-07 -409.80001 0 1323500 -409.80001 -409.80001 1.0208364e-08 -8.2617687e-09 1.7691547e-08 2.1195313e-08 -409.80001 0 1323533 -409.80001 -409.80001 -3.1275081e-09 -3.3427958e-09 1.9888037e-09 -8.0285323e-09 -409.80001 0 Loop time of 0.808539 on 1 procs for 686 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.799655255 -409.800009925 -409.800009925 Force two-norm initial, final = 0.263558 9.41355e-12 Force max component initial, final = 0.213661 6.88274e-12 Final line search alpha, max atom move = 1 6.88274e-12 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70605 | 0.70605 | 0.70605 | 0.0 | 87.32 Neigh | 0.01525 | 0.01525 | 0.01525 | 0.0 | 1.89 Comm | 0.021953 | 0.021953 | 0.021953 | 0.0 | 2.72 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.08 Other | | 0.0645 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22988 ave 22988 max 22988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22988 Ave neighs/atom = 198.172 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323533 -409.78674 -409.78674 6.6111179 -56.047176 -46.853752 122.73428 -409.78674 0 1323600 -409.78683 -409.78683 -0.46548794 -0.28731788 0.27576355 -1.3849095 -409.78683 0 1323700 -409.78683 -409.78683 0.42256396 -0.076184545 0.43571696 0.90815946 -409.78683 0 1323800 -409.78683 -409.78683 -0.041744736 -0.030663804 0.03621765 -0.13078805 -409.78683 0 1323900 -409.78683 -409.78683 0.00032927184 0.0041389864 0.0027362675 -0.0058874384 -409.78683 0 1324000 -409.78683 -409.78683 -4.0236516e-06 0.0019881174 -0.0013808918 -0.00061929648 -409.78683 0 1324100 -409.78683 -409.78683 5.9499671e-06 1.9180145e-05 7.0284235e-06 -8.3586669e-06 -409.78683 0 1324200 -409.78683 -409.78683 3.2383258e-07 1.7823475e-07 5.4780408e-07 2.4545892e-07 -409.78683 0 1324300 -409.78683 -409.78683 -6.0736632e-08 -7.5996478e-08 -5.3058696e-08 -5.315472e-08 -409.78683 0 1324400 -409.78683 -409.78683 1.3457007e-09 9.7498272e-10 5.93216e-10 2.4689035e-09 -409.78683 0 1324500 -409.78683 -409.78683 -6.5708122e-09 -7.4287956e-09 -4.7372628e-09 -7.5463783e-09 -409.78683 0 1324546 -409.78683 -409.78683 2.9547315e-09 2.0942472e-09 5.4523592e-09 1.317588e-09 -409.78683 0 Loop time of 1.19031 on 1 procs for 1013 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.786735737 -409.786828425 -409.786828425 Force two-norm initial, final = 0.129095 5.3077e-12 Force max component initial, final = 0.10523 4.67492e-12 Final line search alpha, max atom move = 1 4.67492e-12 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0373 | 1.0373 | 1.0373 | 0.0 | 87.14 Neigh | 0.0089333 | 0.0089333 | 0.0089333 | 0.0 | 0.75 Comm | 0.040011 | 0.040011 | 0.040011 | 0.0 | 3.36 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.00098753 | 0.00098753 | 0.00098753 | 0.0 | 0.08 Other | | 0.1029 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22964 ave 22964 max 22964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22964 Ave neighs/atom = 197.966 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 : 1324546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324546 -409.78622 -409.78622 -7.0625375 31.529114 -42.170547 -10.54618 -409.78622 0 1324600 -409.78623 -409.78623 -0.53214914 0.085272346 -0.23510448 -1.4466153 -409.78623 0 1324700 -409.78623 -409.78623 -0.015569615 -0.029423715 -0.38506683 0.3677817 -409.78623 0 1324800 -409.78623 -409.78623 -0.10261792 0.0011056702 -0.17013767 -0.13882176 -409.78623 0 1324900 -409.78623 -409.78623 -0.05898143 -0.054357119 -0.096168111 -0.02641906 -409.78623 0 1325000 -409.78623 -409.78623 -0.008974249 -0.012259448 -0.0087473628 -0.0059159362 -409.78623 0 1325100 -409.78623 -409.78623 -8.2088857e-05 -8.5704581e-05 -0.0001317343 -2.8827695e-05 -409.78623 0 1325200 -409.78623 -409.78623 -3.4549547e-08 -5.459352e-08 -3.1374946e-08 -1.7680174e-08 -409.78623 0 1325300 -409.78623 -409.78623 4.9411688e-09 4.6088858e-09 6.1414769e-09 4.0731437e-09 -409.78623 0 1325377 -409.78623 -409.78623 3.7706402e-10 1.5565668e-09 1.1445811e-09 -1.5699558e-09 -409.78623 0 Loop time of 0.85224 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 = -409.786219219 -409.78622626 -409.78622626 Force two-norm initial, final = 0.047256 2.3319e-12 Force max component initial, final = 0.0361569 1.34607e-12 Final line search alpha, max atom move = 1 1.34607e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75635 | 0.75635 | 0.75635 | 0.0 | 88.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023509 | 0.023509 | 0.023509 | 0.0 | 2.76 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.09 Other | | 0.07147 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22952 ave 22952 max 22952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22952 Ave neighs/atom = 197.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325377 -409.79813 -409.79813 -19.054127 119.22232 -36.429608 -139.9551 -409.79813 0 1325400 -409.79824 -409.79824 -4.8837621 -3.4395899 -6.2327499 -4.9789463 -409.79824 0 1325500 -409.79824 -409.79824 -0.32539653 0.68390358 -0.37590411 -1.2841891 -409.79824 0 1325600 -409.79824 -409.79824 -0.073296585 -0.033782483 -0.15714908 -0.028958189 -409.79824 0 1325700 -409.79824 -409.79824 0.0010857486 -0.028042989 0.0029671527 0.028333082 -409.79824 0 1325800 -409.79824 -409.79824 -0.00022386174 -0.00029525706 0.00044012908 -0.00081645722 -409.79824 0 1325832 -409.79824 -409.79824 -0.0023759223 -0.0033461753 -0.0013991619 -0.0023824298 -409.79824 0 Loop time of 0.487736 on 1 procs for 455 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.798134821 -409.79824195 -409.79824195 Force two-norm initial, final = 0.165949 3.74021e-06 Force max component initial, final = 0.119996 2.86867e-06 Final line search alpha, max atom move = 1 2.86867e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42655 | 0.42655 | 0.42655 | 0.0 | 87.45 Neigh | 0.0063577 | 0.0063577 | 0.0063577 | 0.0 | 1.30 Comm | 0.013791 | 0.013791 | 0.013791 | 0.0 | 2.83 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.08 Other | | 0.04052 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22940 ave 22940 max 22940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22940 Ave neighs/atom = 197.759 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 : 1325832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325832 -409.82232 -409.82232 -28.604294 206.57583 -30.134414 -262.2543 -409.82232 0 1325900 -409.8227 -409.8227 6.2000472 5.1139488 3.1292046 10.356988 -409.8227 0 1326000 -409.8227 -409.8227 -1.6638976 -1.3316551 0.13288822 -3.7929258 -409.8227 0 1326100 -409.8227 -409.8227 0.077742863 -0.18143634 0.60746682 -0.19280189 -409.8227 0 1326200 -409.8227 -409.8227 0.026150469 -0.17249246 0.14461433 0.10632954 -409.8227 0 1326300 -409.8227 -409.8227 -0.0058245478 0.0038731106 -0.033283929 0.011937175 -409.8227 0 1326400 -409.8227 -409.8227 -0.0031248728 -0.0026754163 0.00090432687 -0.0076035289 -409.8227 0 1326500 -409.8227 -409.8227 -0.00019032032 -0.00031051812 -0.00014537567 -0.00011506717 -409.8227 0 1326600 -409.8227 -409.8227 -1.5911694e-07 -3.469657e-07 -2.2959271e-07 9.920758e-08 -409.8227 0 1326685 -409.8227 -409.8227 -1.1869037e-08 -3.2080014e-08 3.677947e-09 -7.2050452e-09 -409.8227 0 Loop time of 0.91103 on 1 procs for 853 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.822324066 -409.822704377 -409.822704377 Force two-norm initial, final = 0.297936 2.88141e-11 Force max component initial, final = 0.224849 2.74995e-11 Final line search alpha, max atom move = 1 2.74995e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79479 | 0.79479 | 0.79479 | 0.0 | 87.24 Neigh | 0.01428 | 0.01428 | 0.01428 | 0.0 | 1.57 Comm | 0.025758 | 0.025758 | 0.025758 | 0.0 | 2.83 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.09 Other | | 0.07524 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22940 ave 22940 max 22940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22940 Ave neighs/atom = 197.759 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326685 -409.8584 -409.8584 -34.118042 293.23671 -22.692352 -372.89848 -409.8584 0 1326700 -409.85914 -409.85914 -29.470445 -9.9433754 15.235499 -93.703458 -409.85914 0 1326800 -409.8592 -409.8592 -0.34955937 -3.6255046 0.99879166 1.5780348 -409.8592 0 1326900 -409.8592 -409.8592 0.166173 0.11033436 0.08728454 0.30090009 -409.8592 0 1327000 -409.8592 -409.8592 0.036360947 0.069159537 0.035159098 0.0047642048 -409.8592 0 1327100 -409.8592 -409.8592 -0.0062549652 -0.0052990567 -0.0095783517 -0.0038874871 -409.8592 0 1327147 -409.8592 -409.8592 0.00065913406 -0.0020693937 -0.0020246084 0.0060714043 -409.8592 0 Loop time of 0.510583 on 1 procs for 462 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.85840069 -409.85919878 -409.85919878 Force two-norm initial, final = 0.422719 6.94074e-06 Force max component initial, final = 0.319697 5.20579e-06 Final line search alpha, max atom move = 1 5.20579e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43508 | 0.43508 | 0.43508 | 0.0 | 85.21 Neigh | 0.017674 | 0.017674 | 0.017674 | 0.0 | 3.46 Comm | 0.015011 | 0.015011 | 0.015011 | 0.0 | 2.94 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.08 Other | | 0.04229 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22924 ave 22924 max 22924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22924 Ave neighs/atom = 197.621 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327147 -409.90567 -409.90567 -40.182078 370.51043 -15.044008 -476.01266 -409.90567 0 1327200 -409.90695 -409.90695 -9.4190381 -17.624737 -4.7059647 -5.9264126 -409.90695 0 1327300 -409.90699 -409.90699 -0.073129412 -0.64936172 0.16892039 0.26105309 -409.90699 0 1327400 -409.90699 -409.90699 0.33359513 0.14364918 0.3804371 0.47669911 -409.90699 0 1327500 -409.90699 -409.90699 3.3809421e-05 -0.0017625429 -0.0031985328 0.0050625039 -409.90699 0 1327577 -409.90699 -409.90699 1.1765281e-05 2.9717273e-05 -1.3673816e-05 1.9252385e-05 -409.90699 0 Loop time of 0.511159 on 1 procs for 430 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.905666877 -409.906990758 -409.906990758 Force two-norm initial, final = 0.537389 3.26128e-08 Force max component initial, final = 0.408075 2.54679e-08 Final line search alpha, max atom move = 1 2.54679e-08 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42633 | 0.42633 | 0.42633 | 0.0 | 83.40 Neigh | 0.027156 | 0.027156 | 0.027156 | 0.0 | 5.31 Comm | 0.015323 | 0.015323 | 0.015323 | 0.0 | 3.00 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.09 Other | | 0.04181 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22956 ave 22956 max 22956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22956 Ave neighs/atom = 197.897 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 : 1327577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327577 -409.96252 -409.96252 -67.956715 406.17783 -12.071671 -597.97631 -409.96252 0 1327600 -409.96437 -409.96437 -4.9321182 -6.3155077 -11.437785 2.956938 -409.96437 0 1327700 -409.96452 -409.96452 -2.0544491 5.5770493 -5.6889528 -6.0514437 -409.96452 0 1327800 -409.96452 -409.96452 0.88200233 3.4344839 -0.48455017 -0.30392675 -409.96452 0 1327900 -409.96452 -409.96452 0.74928243 1.406844 0.53126007 0.30974325 -409.96452 0 1328000 -409.96452 -409.96452 0.00811172 0.028890508 0.02567566 -0.030231008 -409.96452 0 1328050 -409.96452 -409.96452 0.00017639804 0.00014159125 -0.00067544646 0.0010630493 -409.96452 0 Loop time of 0.517038 on 1 procs for 473 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.962520357 -409.964521118 -409.964521118 Force two-norm initial, final = 0.644078 1.51701e-06 Force max component initial, final = 0.512594 9.11429e-07 Final line search alpha, max atom move = 1 9.11429e-07 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44303 | 0.44303 | 0.44303 | 0.0 | 85.69 Neigh | 0.016652 | 0.016652 | 0.016652 | 0.0 | 3.22 Comm | 0.014991 | 0.014991 | 0.014991 | 0.0 | 2.90 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.02 Modify | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.09 Other | | 0.04183 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22984 ave 22984 max 22984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22984 Ave neighs/atom = 198.138 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 : 1328050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328050 -410.02664 -410.02664 -111.78487 392.20367 -20.831606 -706.72668 -410.02664 0 1328100 -410.02923 -410.02923 -2.487535 0.60162499 8.6520385 -16.716269 -410.02923 0 1328200 -410.02932 -410.02932 3.5774179 4.5167494 1.7968178 4.4186866 -410.02932 0 1328300 -410.02932 -410.02932 -0.06084966 -0.57591486 1.2601768 -0.86681095 -410.02932 0 1328400 -410.02932 -410.02932 -0.047400915 -0.3916304 0.029391815 0.22003584 -410.02932 0 1328500 -410.02932 -410.02932 -0.0031390136 -0.0056859258 -0.0042710325 0.0005399175 -410.02932 0 1328600 -410.02932 -410.02932 -0.00024979633 -0.00035645875 -3.4335333e-05 -0.00035859492 -410.02932 0 1328700 -410.02932 -410.02932 1.9057506e-06 1.4336165e-05 -1.013236e-05 1.5134474e-06 -410.02932 0 1328800 -410.02932 -410.02932 -1.2046185e-07 -1.130078e-07 -1.3164106e-07 -1.1673669e-07 -410.02932 0 1328900 -410.02932 -410.02932 7.239615e-10 -2.1271662e-09 6.3671097e-09 -2.068059e-09 -410.02932 0 1329000 -410.02932 -410.02932 7.9049569e-10 -1.1213019e-09 5.0535804e-10 2.9874309e-09 -410.02932 0 1329014 -410.02932 -410.02932 -1.3126399e-09 -4.3125777e-09 3.0769063e-09 -2.7022483e-09 -410.02932 0 Loop time of 1.10181 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 = -410.026639983 -410.029318384 -410.029318384 Force two-norm initial, final = 0.721464 5.35221e-12 Force max component initial, final = 0.605754 3.69483e-12 Final line search alpha, max atom move = 1 3.69483e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93106 | 0.93106 | 0.93106 | 0.0 | 84.50 Neigh | 0.046705 | 0.046705 | 0.046705 | 0.0 | 4.24 Comm | 0.032554 | 0.032554 | 0.032554 | 0.0 | 2.95 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.08 Other | | 0.09037 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22764 ave 22764 max 22764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22764 Ave neighs/atom = 196.241 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329014 -410.09455 -410.09455 -166.98376 322.86663 -32.011046 -791.80685 -410.09455 0 1329100 -410.09782 -410.09782 -1.7599573 -3.6986954 0.834968 -2.4161445 -410.09782 0 1329200 -410.09786 -410.09786 -1.1723483 -5.6401746 1.784648 0.33848169 -410.09786 0 1329300 -410.09786 -410.09786 0.16094972 0.086127242 0.22496886 0.17175306 -410.09786 0 1329400 -410.09786 -410.09786 0.29814007 0.11132969 0.41643982 0.3666507 -410.09786 0 1329478 -410.09786 -410.09786 -0.018522837 -0.016718053 -0.020782143 -0.018068313 -410.09786 0 Loop time of 0.533795 on 1 procs for 464 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.094551534 -410.09785587 -410.09785587 Force two-norm initial, final = 0.765422 2.76237e-05 Force max component initial, final = 0.678588 1.78088e-05 Final line search alpha, max atom move = 1 1.78088e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44314 | 0.44314 | 0.44314 | 0.0 | 83.02 Neigh | 0.030605 | 0.030605 | 0.030605 | 0.0 | 5.73 Comm | 0.016308 | 0.016308 | 0.016308 | 0.0 | 3.06 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.09 Other | | 0.04316 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22741 ave 22741 max 22741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22741 Ave neighs/atom = 196.043 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 : 1329478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329478 -410.16392 -410.16392 -200.08537 279.11366 -52.358852 -827.01093 -410.16392 0 1329500 -410.16718 -410.16718 -15.599616 -72.536434 -12.939269 38.676856 -410.16718 0 1329600 -410.16753 -410.16753 -9.2443576 -8.1106695 -2.8359638 -16.78644 -410.16753 0 1329700 -410.16753 -410.16753 -0.1488333 -0.0031505349 -0.47814722 0.034797846 -410.16753 0 1329800 -410.16753 -410.16753 0.69059124 0.66467473 1.2742217 0.13287731 -410.16753 0 1329900 -410.16753 -410.16753 0.13930228 -0.051058579 0.23945679 0.22950864 -410.16753 0 1330000 -410.16753 -410.16753 -0.011374505 -0.021810883 0.023462313 -0.035774947 -410.16753 0 1330088 -410.16753 -410.16753 -0.0071048985 0.02113169 -0.021393505 -0.02105288 -410.16753 0 Loop time of 0.72648 on 1 procs for 610 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.163923918 -410.167534801 -410.167534801 Force two-norm initial, final = 0.782533 4.03038e-05 Force max component initial, final = 0.708629 1.83287e-05 Final line search alpha, max atom move = 1 1.83287e-05 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5972 | 0.5972 | 0.5972 | 0.0 | 82.20 Neigh | 0.047908 | 0.047908 | 0.047908 | 0.0 | 6.59 Comm | 0.022154 | 0.022154 | 0.022154 | 0.0 | 3.05 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.09 Other | | 0.05844 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22760 ave 22760 max 22760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22760 Ave neighs/atom = 196.207 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 : 1330088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330088 -410.23164 -410.23164 -233.93206 153.95791 -43.30906 -812.44501 -410.23164 0 1330100 -410.23452 -410.23452 16.041171 9.6781718 2.9208943 35.524446 -410.23452 0 1330200 -410.23505 -410.23505 -1.1596645 -0.80179381 -2.8749663 0.19776659 -410.23505 0 1330300 -410.23506 -410.23506 -2.2142807 -1.4344396 -2.9266933 -2.2817092 -410.23506 0 1330400 -410.23506 -410.23506 -0.18764107 -0.10098704 -0.31172024 -0.15021595 -410.23506 0 1330500 -410.23506 -410.23506 0.047306421 0.024506064 0.039255875 0.078157326 -410.23506 0 1330600 -410.23506 -410.23506 -0.065723004 -0.10684429 -0.045646912 -0.044677811 -410.23506 0 1330700 -410.23506 -410.23506 -0.076768638 -0.010308415 -0.091729453 -0.12826804 -410.23506 0 1330800 -410.23506 -410.23506 -0.026125337 -0.017942665 -0.022817409 -0.037615937 -410.23506 0 1330900 -410.23506 -410.23506 -2.0205368e-05 0.00010924385 -0.0010512281 0.00088136813 -410.23506 0 1330970 -410.23506 -410.23506 -4.8869458e-05 -2.4146288e-05 -7.547108e-05 -4.6991007e-05 -410.23506 0 Loop time of 0.985388 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 = -410.23163811 -410.235056648 -410.235056648 Force two-norm initial, final = 0.742624 8.94459e-08 Force max component initial, final = 0.695996 6.46416e-08 Final line search alpha, max atom move = 1 6.46416e-08 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84819 | 0.84819 | 0.84819 | 0.0 | 86.08 Neigh | 0.02556 | 0.02556 | 0.02556 | 0.0 | 2.59 Comm | 0.02855 | 0.02855 | 0.02855 | 0.0 | 2.90 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.09 Other | | 0.08206 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 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 : 1330970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330970 -410.29218 -410.29218 -242.73972 50.08241 -16.215158 -762.08642 -410.29218 0 1331000 -410.2948 -410.2948 -5.1908087 1.1660641 16.63786 -33.37635 -410.2948 0 1331100 -410.29494 -410.29494 -8.9350387 -14.888209 -7.92656 -3.990347 -410.29494 0 1331200 -410.29495 -410.29495 0.31970812 1.2385493 1.3512619 -1.6306869 -410.29495 0 1331300 -410.29495 -410.29495 0.33344328 0.35642154 0.50543843 0.13846986 -410.29495 0 1331400 -410.29495 -410.29495 -0.1308537 0.083647317 -0.19093206 -0.28527635 -410.29495 0 1331500 -410.29495 -410.29495 -0.07306269 -0.0018180495 -0.11297251 -0.10439751 -410.29495 0 1331600 -410.29495 -410.29495 -0.0070494396 -0.01271974 0.0029701057 -0.011398684 -410.29495 0 1331700 -410.29495 -410.29495 9.055411e-06 7.2684598e-05 -0.00014151352 9.5995158e-05 -410.29495 0 1331800 -410.29495 -410.29495 -1.1049442e-07 -3.2497199e-07 1.966577e-08 -2.6177034e-08 -410.29495 0 1331900 -410.29495 -410.29495 -6.5205189e-09 -1.4404164e-08 -2.2048853e-09 -2.9525073e-09 -410.29495 0 1332000 -410.29495 -410.29495 9.9344213e-10 5.7695067e-10 -2.7937072e-09 5.1970829e-09 -410.29495 0 1332053 -410.29495 -410.29495 3.5668246e-09 7.2544968e-10 7.2590682e-09 2.7159559e-09 -410.29495 0 Loop time of 1.24493 on 1 procs for 1083 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.292182461 -410.294953353 -410.294953353 Force two-norm initial, final = 0.682823 7.2576e-12 Force max component initial, final = 0.652699 6.21584e-12 Final line search alpha, max atom move = 1 6.21584e-12 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.043 | 1.043 | 1.043 | 0.0 | 83.78 Neigh | 0.061735 | 0.061735 | 0.061735 | 0.0 | 4.96 Comm | 0.037298 | 0.037298 | 0.037298 | 0.0 | 3.00 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.02 Modify | 0.0010865 | 0.0010865 | 0.0010865 | 0.0 | 0.09 Other | | 0.1016 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 Neighbor list builds = 124 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332053 -410.33905 -410.33905 -221.60032 -43.746105 15.319482 -636.37435 -410.33905 0 1332100 -410.34071 -410.34071 -9.1155231 -6.8744363 5.4268753 -25.899008 -410.34071 0 1332200 -410.34079 -410.34079 0.13650223 0.12301268 0.76262292 -0.4761289 -410.34079 0 1332300 -410.34079 -410.34079 0.12573484 0.16172915 -0.57979877 0.79527415 -410.34079 0 1332400 -410.34079 -410.34079 -0.13387371 -0.073734921 -0.19851843 -0.12936779 -410.34079 0 1332500 -410.34079 -410.34079 -0.070314887 0.057714066 -0.19659754 -0.072061191 -410.34079 0 1332600 -410.34079 -410.34079 -0.036670858 -0.003405801 -0.073199074 -0.033407698 -410.34079 0 1332700 -410.34079 -410.34079 -0.012138875 0.0053505557 -0.030111625 -0.011655556 -410.34079 0 1332800 -410.34079 -410.34079 -0.00022289077 -0.00043223118 -0.00070384178 0.00046740066 -410.34079 0 1332900 -410.34079 -410.34079 -8.6115094e-07 -4.8103984e-06 3.8180613e-06 -1.5911157e-06 -410.34079 0 1333000 -410.34079 -410.34079 -2.7350686e-08 4.4510346e-08 -1.3282899e-08 -1.1327951e-07 -410.34079 0 1333100 -410.34079 -410.34079 -3.0794026e-08 1.0888289e-08 -9.7847628e-09 -9.3485604e-08 -410.34079 0 1333133 -410.34079 -410.34079 1.6526087e-08 1.0078059e-08 2.3556169e-08 1.5944034e-08 -410.34079 0 Loop time of 1.13392 on 1 procs for 1080 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.339050372 -410.340788489 -410.340788489 Force two-norm initial, final = 0.566992 2.87076e-11 Force max component initial, final = 0.544912 2.01662e-11 Final line search alpha, max atom move = 1 2.01662e-11 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98001 | 0.98001 | 0.98001 | 0.0 | 86.43 Neigh | 0.028216 | 0.028216 | 0.028216 | 0.0 | 2.49 Comm | 0.032582 | 0.032582 | 0.032582 | 0.0 | 2.87 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.02 Modify | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 0.09 Other | | 0.09188 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 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 : 1333133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333133 -410.36729 -410.36729 -158.39311 -142.33899 54.583574 -387.42392 -410.36729 0 1333200 -410.36789 -410.36789 -0.77654413 -7.2592736 -3.3739371 8.3035783 -410.36789 0 1333300 -410.3679 -410.3679 2.1712305 2.8257698 0.048686387 3.6392354 -410.3679 0 1333400 -410.3679 -410.3679 0.12409462 0.060371512 -0.023936069 0.33584842 -410.3679 0 1333500 -410.3679 -410.3679 -0.0059611706 -0.016012987 0.0080503012 -0.0099208263 -410.3679 0 1333600 -410.3679 -410.3679 0.00011746053 0.0020000335 -0.0004537283 -0.0011939236 -410.3679 0 1333665 -410.3679 -410.3679 0.0010473294 0.00078074907 0.0030178206 -0.00065658152 -410.3679 0 Loop time of 0.567554 on 1 procs for 532 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.367285633 -410.367900716 -410.367900716 Force two-norm initial, final = 0.367487 2.74129e-06 Force max component initial, final = 0.331682 2.58312e-06 Final line search alpha, max atom move = 1 2.58312e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48676 | 0.48676 | 0.48676 | 0.0 | 85.77 Neigh | 0.017833 | 0.017833 | 0.017833 | 0.0 | 3.14 Comm | 0.016471 | 0.016471 | 0.016471 | 0.0 | 2.90 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.08 Other | | 0.04592 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 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 : 1333665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333665 -410.37251 -410.37251 -73.854414 -225.60754 98.605345 -94.561042 -410.37251 0 1333700 -410.37258 -410.37258 -0.58093035 -14.221903 7.4456092 5.0335026 -410.37258 0 1333800 -410.37258 -410.37258 -1.9087941 -3.137016 1.2171918 -3.8065581 -410.37258 0 1333900 -410.37258 -410.37258 0.2116373 0.071297241 0.1459094 0.41770525 -410.37258 0 1334000 -410.37258 -410.37258 0.018349276 0.060863677 -0.023439966 0.017624117 -410.37258 0 1334100 -410.37258 -410.37258 0.00012741667 -0.00030244623 -0.00016628596 0.00085098219 -410.37258 0 1334200 -410.37258 -410.37258 7.6981159e-05 0.00014350857 8.4243942e-05 3.1909631e-06 -410.37258 0 1334300 -410.37258 -410.37258 4.1661577e-07 7.4048128e-08 3.2554732e-07 8.5025187e-07 -410.37258 0 1334400 -410.37258 -410.37258 -8.8470104e-09 -5.9960033e-08 4.0390904e-08 -6.9719021e-09 -410.37258 0 1334500 -410.37258 -410.37258 3.8968199e-10 -1.4022709e-09 -1.4066187e-10 2.7119787e-09 -410.37258 0 1334551 -410.37258 -410.37258 -8.4951603e-10 -1.5313441e-09 -1.6024202e-09 5.8521614e-10 -410.37258 0 Loop time of 0.895619 on 1 procs for 886 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.37250812 -410.372580352 -410.372580352 Force two-norm initial, final = 0.227219 2.2892e-12 Force max component initial, final = 0.193125 1.37148e-12 Final line search alpha, max atom move = 1 1.37148e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79062 | 0.79062 | 0.79062 | 0.0 | 88.28 Neigh | 0.006649 | 0.006649 | 0.006649 | 0.0 | 0.74 Comm | 0.024826 | 0.024826 | 0.024826 | 0.0 | 2.77 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.09 Other | | 0.07255 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22800 ave 22800 max 22800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22800 Ave neighs/atom = 196.552 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 : 1334551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334551 -410.35391 -410.35391 28.71239 -248.76993 133.34174 201.56536 -410.35391 0 1334600 -410.35422 -410.35422 -0.77585928 19.201513 1.4246496 -22.953741 -410.35422 0 1334700 -410.35423 -410.35423 2.4567225 2.7154846 -0.059997861 4.7146809 -410.35423 0 1334800 -410.35423 -410.35423 -0.4961396 -0.7642542 -0.34446518 -0.37969942 -410.35423 0 1334900 -410.35423 -410.35423 -0.023213285 0.0070539737 -0.029893279 -0.046800549 -410.35423 0 1334960 -410.35423 -410.35423 -0.0091690887 -0.047982973 0.020420986 5.4721149e-05 -410.35423 0 Loop time of 0.452453 on 1 procs for 409 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.353914467 -410.3542302 -410.3542302 Force two-norm initial, final = 0.304972 4.50427e-05 Force max component initial, final = 0.212942 4.1082e-05 Final line search alpha, max atom move = 1 4.1082e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39108 | 0.39108 | 0.39108 | 0.0 | 86.44 Neigh | 0.010141 | 0.010141 | 0.010141 | 0.0 | 2.24 Comm | 0.012912 | 0.012912 | 0.012912 | 0.0 | 2.85 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.09 Other | | 0.03784 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22820 ave 22820 max 22820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22820 Ave neighs/atom = 196.724 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 : 1334960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334960 -410.31568 -410.31568 128.75176 -241.26154 166.3783 461.13853 -410.31568 0 1335000 -410.31678 -410.31678 -6.8481057 -22.615876 -3.0243275 5.0958861 -410.31678 0 1335100 -410.31681 -410.31681 -5.0022983 -7.6286191 -11.441976 4.0637007 -410.31681 0 1335200 -410.31682 -410.31682 -1.709993 -2.4024554 -3.4909561 0.76343247 -410.31682 0 1335300 -410.31682 -410.31682 -0.98557741 -1.3695911 -1.9640057 0.37686458 -410.31682 0 1335400 -410.31682 -410.31682 -0.030133238 -0.10883163 -0.19679406 0.21522598 -410.31682 0 1335500 -410.31682 -410.31682 -0.37614289 -0.15703445 -0.63033128 -0.34106295 -410.31682 0 1335600 -410.31682 -410.31682 0.0049588086 0.0076643405 0.0060607998 0.0011512855 -410.31682 0 1335700 -410.31682 -410.31682 0.010114747 0.013024847 0.0080314206 0.0092879742 -410.31682 0 1335709 -410.31682 -410.31682 -0.0049073745 -0.012116436 0.01077986 -0.013385548 -410.31682 0 Loop time of 0.853036 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 = -410.315683969 -410.316821189 -410.316821189 Force two-norm initial, final = 0.486735 2.34314e-05 Force max component initial, final = 0.394737 1.14569e-05 Final line search alpha, max atom move = 1 1.14569e-05 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70443 | 0.70443 | 0.70443 | 0.0 | 82.58 Neigh | 0.053289 | 0.053289 | 0.053289 | 0.0 | 6.25 Comm | 0.026146 | 0.026146 | 0.026146 | 0.0 | 3.07 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.08 Other | | 0.06827 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22668 ave 22668 max 22668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22668 Ave neighs/atom = 195.414 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 : 1335709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335709 -410.26446 -410.26446 194.85237 -274.28037 208.95381 649.88366 -410.26446 0 1335800 -410.26645 -410.26645 37.411896 42.776212 70.24534 -0.78586419 -410.26645 0 1335900 -410.2665 -410.2665 12.141621 14.082798 23.077643 -0.73557823 -410.2665 0 1336000 -410.26651 -410.26651 6.4939382 8.4839318 16.331694 -5.3338107 -410.26651 0 1336100 -410.26652 -410.26652 2.5883248 4.8118328 4.4622399 -1.5090983 -410.26652 0 1336200 -410.26652 -410.26652 0.39423864 0.45015586 0.77113758 -0.03857751 -410.26652 0 1336300 -410.26652 -410.26652 1.1354783 1.3045601 2.0442959 0.057578955 -410.26652 0 1336400 -410.26652 -410.26652 0.63167507 0.69207767 1.1361418 0.066805717 -410.26652 0 1336500 -410.26652 -410.26652 -0.098901633 -0.14681563 -0.17822072 0.028331454 -410.26652 0 1336600 -410.26652 -410.26652 0.0043898488 -0.0030114402 -0.024274253 0.040455239 -410.26652 0 1336700 -410.26652 -410.26652 0.026639759 0.041314503 0.025070737 0.013534037 -410.26652 0 1336800 -410.26652 -410.26652 0.01402549 0.010459256 0.010746803 0.020870411 -410.26652 0 1336900 -410.26652 -410.26652 -0.00097277959 0.029092167 -0.031866317 -0.00014418806 -410.26652 0 1337000 -410.26652 -410.26652 -3.9012522e-05 -4.9144319e-05 -5.8078465e-05 -9.8147827e-06 -410.26652 0 1337100 -410.26652 -410.26652 -4.738886e-07 -9.0892283e-07 -3.35964e-07 -1.7677898e-07 -410.26652 0 1337200 -410.26652 -410.26652 9.5515478e-10 3.2712149e-09 2.2053295e-10 -6.2628354e-10 -410.26652 0 1337243 -410.26652 -410.26652 5.0477236e-09 9.6469728e-10 1.0021298e-08 4.1571751e-09 -410.26652 0 Loop time of 1.92097 on 1 procs for 1534 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.26446472 -410.266516799 -410.266516799 Force two-norm initial, final = 0.655252 9.40684e-12 Force max component initial, final = 0.556356 8.57897e-12 Final line search alpha, max atom move = 1 8.57897e-12 Iterations, force evaluations = 1534 3068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.46 | 1.46 | 1.46 | 0.0 | 76.00 Neigh | 0.2528 | 0.2528 | 0.2528 | 0.0 | 13.16 Comm | 0.064569 | 0.064569 | 0.064569 | 0.0 | 3.36 Output | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.02 Modify | 0.0014832 | 0.0014832 | 0.0014832 | 0.0 | 0.08 Other | | 0.1418 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22648 ave 22648 max 22648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22648 Ave neighs/atom = 195.241 Neighbor list builds = 484 Dangerous builds = 456 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337243 -410.20628 -410.20628 219.61388 -332.73838 234.61143 756.96859 -410.20628 0 1337300 -410.20885 -410.20885 36.072069 -11.954447 -9.5055013 129.67615 -410.20885 0 1337400 -410.20892 -410.20892 7.8011516 1.3770647 -9.7432997 31.76969 -410.20892 0 1337500 -410.20893 -410.20893 4.2363196 2.2139284 0.25015792 10.244873 -410.20893 0 1337600 -410.20894 -410.20894 1.6197654 0.86630701 0.097165134 3.895824 -410.20894 0 1337700 -410.20894 -410.20894 0.87132228 0.39648767 -0.12761265 2.3450918 -410.20894 0 1337800 -410.20894 -410.20894 0.20740867 0.09828339 -0.021312247 0.54525486 -410.20894 0 1337900 -410.20894 -410.20894 0.20476567 0.082839498 -0.058334983 0.58979249 -410.20894 0 1338000 -410.20894 -410.20894 -0.085768074 -0.37459424 0.63108685 -0.51379682 -410.20894 0 1338100 -410.20894 -410.20894 0.24897789 0.28563701 -0.12098109 0.58227774 -410.20894 0 1338200 -410.20894 -410.20894 0.0050999086 0.0098187364 0.0065222101 -0.0010412206 -410.20894 0 1338203 -410.20894 -410.20894 -0.032647493 -0.07152577 -0.040814303 0.014397594 -410.20894 0 Loop time of 1.18709 on 1 procs for 960 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.206280934 -410.208936901 -410.208936901 Force two-norm initial, final = 0.76371 7.22308e-05 Force max component initial, final = 0.64812 6.12708e-05 Final line search alpha, max atom move = 1 6.12708e-05 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91045 | 0.91045 | 0.91045 | 0.0 | 76.70 Neigh | 0.14905 | 0.14905 | 0.14905 | 0.0 | 12.56 Comm | 0.039303 | 0.039303 | 0.039303 | 0.0 | 3.31 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.08 Other | | 0.08716 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22856 ave 22856 max 22856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22856 Ave neighs/atom = 197.034 Neighbor list builds = 308 Dangerous builds = 275 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338203 -410.14712 -410.14712 251.26472 -288.86998 239.40758 803.25657 -410.14712 0 1338300 -410.14996 -410.14996 -0.56130415 -3.6202259 5.6082449 -3.6719314 -410.14996 0 1338400 -410.14997 -410.14997 -0.21774565 0.69798595 1.0502377 -2.4014606 -410.14997 0 1338500 -410.14997 -410.14997 -0.66018029 -0.30333851 -0.28007494 -1.3971274 -410.14997 0 1338600 -410.14997 -410.14997 -0.51202496 -0.045417615 -0.92573688 -0.56492037 -410.14997 0 1338700 -410.14997 -410.14997 -0.31716874 0.047917671 0.49838557 -1.4978095 -410.14997 0 1338800 -410.14997 -410.14997 -0.022945774 -0.025207117 -0.015033137 -0.02859707 -410.14997 0 1338814 -410.14997 -410.14997 -0.019560359 -0.015432366 -0.031066847 -0.012181863 -410.14997 0 Loop time of 0.856632 on 1 procs for 611 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.14712151 -410.149968374 -410.149968374 Force two-norm initial, final = 0.787786 4.10812e-05 Force max component initial, final = 0.687868 2.66055e-05 Final line search alpha, max atom move = 1 2.66055e-05 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74623 | 0.74623 | 0.74623 | 0.0 | 87.11 Neigh | 0.031063 | 0.031063 | 0.031063 | 0.0 | 3.63 Comm | 0.020997 | 0.020997 | 0.020997 | 0.0 | 2.45 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.07 Other | | 0.05762 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22864 ave 22864 max 22864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22864 Ave neighs/atom = 197.103 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 : 1338814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338814 -410.09191 -410.09191 235.83151 -261.75161 188.8358 780.41036 -410.09191 0 1338900 -410.09444 -410.09444 -27.427396 -58.45221 -10.375284 -13.454694 -410.09444 0 1339000 -410.09446 -410.09446 -0.29497292 -0.73412286 0.026744511 -0.17754042 -410.09446 0 1339100 -410.09446 -410.09446 -0.05805802 -0.047687282 0.19576471 -0.32225149 -410.09446 0 1339200 -410.09446 -410.09446 0.51321637 0.49484689 0.81349118 0.23131103 -410.09446 0 1339300 -410.09446 -410.09446 6.3021052e-05 0.001693132 0.0010837582 -0.002587827 -410.09446 0 1339400 -410.09446 -410.09446 5.3468923e-05 5.5324711e-05 5.5188398e-05 4.9893662e-05 -410.09446 0 1339475 -410.09446 -410.09446 1.2292529e-08 -8.7432342e-08 9.05766e-08 3.3733328e-08 -410.09446 0 Loop time of 0.713359 on 1 procs for 661 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.091913581 -410.094460439 -410.094460439 Force two-norm initial, final = 0.749722 7.21801e-10 Force max component initial, final = 0.668448 1.46586e-10 Final line search alpha, max atom move = 1 1.46586e-10 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61548 | 0.61548 | 0.61548 | 0.0 | 86.28 Neigh | 0.01833 | 0.01833 | 0.01833 | 0.0 | 2.57 Comm | 0.020338 | 0.020338 | 0.020338 | 0.0 | 2.85 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.09 Other | | 0.05843 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22836 ave 22836 max 22836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22836 Ave neighs/atom = 196.862 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 : 1339475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339475 -410.04402 -410.04402 184.21742 -273.09671 127.81278 697.93617 -410.04402 0 1339500 -410.04576 -410.04576 -92.921472 -82.492626 -185.38024 -10.891553 -410.04576 0 1339600 -410.04596 -410.04596 0.2445045 2.4534439 -2.6330486 0.91311813 -410.04596 0 1339700 -410.04596 -410.04596 -0.89696313 0.33407571 -2.9820875 -0.042877633 -410.04596 0 1339800 -410.04596 -410.04596 -0.37290863 -0.24309653 -0.72046993 -0.15515943 -410.04596 0 1339900 -410.04596 -410.04596 0.00043748603 -0.00026503703 0.00020786895 0.0013696262 -410.04596 0 1339918 -410.04596 -410.04596 0.00060434684 0.0011078093 0.0027968525 -0.0020916213 -410.04596 0 Loop time of 0.49883 on 1 procs for 443 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.044024938 -410.045956928 -410.045956928 Force two-norm initial, final = 0.673086 3.3199e-06 Force max component initial, final = 0.597934 2.3963e-06 Final line search alpha, max atom move = 1 2.3963e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41597 | 0.41597 | 0.41597 | 0.0 | 83.39 Neigh | 0.02754 | 0.02754 | 0.02754 | 0.0 | 5.52 Comm | 0.015101 | 0.015101 | 0.015101 | 0.0 | 3.03 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.08 Other | | 0.03971 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22844 ave 22844 max 22844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22844 Ave neighs/atom = 196.931 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 : 1339918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339918 -410.00534 -410.00534 150.31963 -219.06619 101.24538 568.77969 -410.00534 0 1340000 -410.00659 -410.00659 25.916785 31.014495 43.661885 3.0739745 -410.00659 0 1340100 -410.0066 -410.0066 0.30663221 -0.063783509 0.15985634 0.82382379 -410.0066 0 1340200 -410.0066 -410.0066 0.3996088 0.34480408 -0.20764508 1.0616674 -410.0066 0 1340300 -410.0066 -410.0066 -0.46985534 0.13695956 -0.51449213 -1.0320334 -410.0066 0 1340400 -410.0066 -410.0066 -0.030540178 0.30156513 -0.2190285 -0.17415716 -410.0066 0 1340500 -410.0066 -410.0066 0.087247415 0.12165957 0.053752876 0.086329796 -410.0066 0 1340563 -410.0066 -410.0066 0.012966301 0.061842614 0.014496682 -0.037440394 -410.0066 0 Loop time of 0.693218 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 = -410.005337114 -410.006599871 -410.006599871 Force two-norm initial, final = 0.547004 7.44003e-05 Force max component initial, final = 0.487366 5.30064e-05 Final line search alpha, max atom move = 1 5.30064e-05 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59471 | 0.59471 | 0.59471 | 0.0 | 85.79 Neigh | 0.021455 | 0.021455 | 0.021455 | 0.0 | 3.10 Comm | 0.020187 | 0.020187 | 0.020187 | 0.0 | 2.91 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.08 Other | | 0.0562 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22844 ave 22844 max 22844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22844 Ave neighs/atom = 196.931 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 : 1340563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340563 -409.97657 -409.97657 79.857934 -172.05095 38.911576 372.71318 -409.97657 0 1340600 -409.97715 -409.97715 2.6175527 3.8566129 4.7372946 -0.74124953 -409.97715 0 1340700 -409.97718 -409.97718 1.0166955 0.8985653 2.1346247 0.01689645 -409.97718 0 1340800 -409.97718 -409.97718 -0.15410162 0.00040719846 -0.89165805 0.42894601 -409.97718 0 1340900 -409.97718 -409.97718 0.55810492 0.61189031 0.42989404 0.63253042 -409.97718 0 1341000 -409.97718 -409.97718 0.0088637798 0.0062884801 0.0087187313 0.011584128 -409.97718 0 1341100 -409.97718 -409.97718 0.0054796345 0.006585793 0.0061563054 0.0036968053 -409.97718 0 1341131 -409.97718 -409.97718 -0.00066391216 -3.379139e-05 -0.0013812774 -0.00057666765 -409.97718 0 Loop time of 0.613326 on 1 procs for 568 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.976570403 -409.977183244 -409.977183244 Force two-norm initial, final = 0.366684 1.35402e-06 Force max component initial, final = 0.319406 1.18378e-06 Final line search alpha, max atom move = 1 1.18378e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52932 | 0.52932 | 0.52932 | 0.0 | 86.30 Neigh | 0.014942 | 0.014942 | 0.014942 | 0.0 | 2.44 Comm | 0.017696 | 0.017696 | 0.017696 | 0.0 | 2.89 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.09 Other | | 0.05068 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22856 ave 22856 max 22856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22856 Ave neighs/atom = 197.034 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 : 1341131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341131 -409.95851 -409.95851 32.526068 -101.53599 -4.0507009 203.16489 -409.95851 0 1341200 -409.95872 -409.95872 -1.4510261 7.2208971 -13.650809 2.076834 -409.95872 0 1341300 -409.95872 -409.95872 -0.016449229 -0.34904484 0.19347752 0.10621964 -409.95872 0 1341400 -409.95872 -409.95872 0.027233271 -0.02235701 0.030149839 0.073906985 -409.95872 0 1341500 -409.95872 -409.95872 -0.001346873 0.0012820219 -0.00294549 -0.0023771508 -409.95872 0 1341600 -409.95872 -409.95872 -0.00077871807 0.0010374248 -0.0023580514 -0.0010155277 -409.95872 0 1341700 -409.95872 -409.95872 -4.3622012e-05 -1.3616625e-05 -1.5231529e-05 -0.00010201788 -409.95872 0 1341800 -409.95872 -409.95872 -5.1774641e-08 -2.6441226e-07 1.8989058e-08 9.0099277e-08 -409.95872 0 1341900 -409.95872 -409.95872 -2.0631069e-08 -4.8782919e-08 -6.1084139e-08 4.7973851e-08 -409.95872 0 1341984 -409.95872 -409.95872 -1.972279e-09 1.6795255e-09 4.4189784e-10 -8.0382603e-09 -409.95872 0 Loop time of 0.928252 on 1 procs for 853 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.958509987 -409.958718175 -409.958718175 Force two-norm initial, final = 0.203208 8.02022e-12 Force max component initial, final = 0.174121 6.88876e-12 Final line search alpha, max atom move = 1 6.88876e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8097 | 0.8097 | 0.8097 | 0.0 | 87.23 Neigh | 0.011882 | 0.011882 | 0.011882 | 0.0 | 1.28 Comm | 0.026416 | 0.026416 | 0.026416 | 0.0 | 2.85 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.09 Other | | 0.07925 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22836 ave 22836 max 22836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22836 Ave neighs/atom = 196.862 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 : 1341984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341984 -409.95206 -409.95206 9.1897884 -16.157687 -20.459473 64.186525 -409.95206 0 1342000 -409.95208 -409.95208 3.8762448 5.445367 -3.5277338 9.7111012 -409.95208 0 1342100 -409.95209 -409.95209 0.17802714 0.10947323 0.18972032 0.23488785 -409.95209 0 1342200 -409.95209 -409.95209 -0.13893229 0.22204296 -0.7411696 0.10232976 -409.95209 0 1342300 -409.95209 -409.95209 0.030064867 0.023211203 0.0098463635 0.057137033 -409.95209 0 1342400 -409.95209 -409.95209 0.0014249394 0.00082609888 0.0019668992 0.00148182 -409.95209 0 1342500 -409.95209 -409.95209 -3.0822243e-05 -2.9299906e-05 -2.6200355e-05 -3.6966469e-05 -409.95209 0 1342600 -409.95209 -409.95209 1.0414114e-06 1.5551599e-06 5.2499443e-07 1.0440799e-06 -409.95209 0 1342700 -409.95209 -409.95209 -3.9797333e-09 1.0030265e-09 -5.9440913e-09 -6.9981352e-09 -409.95209 0 1342739 -409.95209 -409.95209 2.6200975e-09 -2.1374607e-09 4.4805064e-09 5.5172467e-09 -409.95209 0 Loop time of 0.808373 on 1 procs for 755 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.95205961 -409.952085791 -409.952085791 Force two-norm initial, final = 0.0630269 7.04728e-12 Force max component initial, final = 0.0550125 4.7286e-12 Final line search alpha, max atom move = 1 4.7286e-12 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71141 | 0.71141 | 0.71141 | 0.0 | 88.01 Neigh | 0.0044854 | 0.0044854 | 0.0044854 | 0.0 | 0.55 Comm | 0.022768 | 0.022768 | 0.022768 | 0.0 | 2.82 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.09 Other | | 0.0688 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22832 ave 22832 max 22832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22832 Ave neighs/atom = 196.828 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342739 -409.95749 -409.95749 -1.1309118 79.205986 -26.37955 -56.219171 -409.95749 0 1342800 -409.95751 -409.95751 -1.4414184 -2.0866791 -3.7826601 1.5450841 -409.95751 0 1342900 -409.95751 -409.95751 -1.7715427 -2.9276308 -1.4173377 -0.96965972 -409.95751 0 1343000 -409.95751 -409.95751 0.058045723 0.057320931 0.033417869 0.083398369 -409.95751 0 1343100 -409.95751 -409.95751 0.021031512 0.072408423 -0.18411744 0.17480356 -409.95751 0 1343200 -409.95751 -409.95751 -0.01680043 0.014482602 0.059207015 -0.12409091 -409.95751 0 1343300 -409.95751 -409.95751 -0.0087040591 -0.0082252908 -0.01175208 -0.0061348068 -409.95751 0 1343310 -409.95751 -409.95751 -0.00020506437 0.0022661094 -0.0013276384 -0.0015536641 -409.95751 0 Loop time of 0.629698 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 = -409.957485737 -409.957512433 -409.957512433 Force two-norm initial, final = 0.0887896 6.04214e-06 Force max component initial, final = 0.0678861 1.94213e-06 Final line search alpha, max atom move = 1 1.94213e-06 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54279 | 0.54279 | 0.54279 | 0.0 | 86.20 Neigh | 0.015116 | 0.015116 | 0.015116 | 0.0 | 2.40 Comm | 0.018271 | 0.018271 | 0.018271 | 0.0 | 2.90 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.09 Other | | 0.05285 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22816 ave 22816 max 22816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22816 Ave neighs/atom = 196.69 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 : 1343310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343310 -409.97466 -409.97466 -10.412246 174.30009 -34.143805 -171.39302 -409.97466 0 1343400 -409.97485 -409.97485 -16.366961 -17.19882 -17.558537 -14.343524 -409.97485 0 1343500 -409.97485 -409.97485 -0.30896679 -0.87210902 0.28813794 -0.34292928 -409.97485 0 1343600 -409.97485 -409.97485 0.072023139 -0.27294336 -0.75599479 1.2450076 -409.97485 0 1343700 -409.97485 -409.97485 0.026121951 0.057281241 0.036081298 -0.014996686 -409.97485 0 1343800 -409.97485 -409.97485 0.0014869625 -0.0026111545 0.0042862101 0.0027858319 -409.97485 0 1343900 -409.97485 -409.97485 0.00065031272 -0.00029736304 0.00067683167 0.0015714695 -409.97485 0 1344000 -409.97485 -409.97485 0.0004332608 0.00051926718 0.00083705528 -5.6540065e-05 -409.97485 0 1344100 -409.97485 -409.97485 9.4357814e-08 2.8585341e-07 1.5648137e-06 -1.5675937e-06 -409.97485 0 1344200 -409.97485 -409.97485 -2.1751099e-09 -2.7533188e-08 -1.611663e-08 3.7124488e-08 -409.97485 0 1344292 -409.97485 -409.97485 1.3517745e-09 2.8798024e-10 -8.195245e-10 4.5868677e-09 -409.97485 0 Loop time of 1.06032 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 = -409.974662652 -409.974849177 -409.974849177 Force two-norm initial, final = 0.218694 4.73017e-12 Force max component initial, final = 0.149389 3.93155e-12 Final line search alpha, max atom move = 1 3.93155e-12 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.928 | 0.928 | 0.928 | 0.0 | 87.52 Neigh | 0.011714 | 0.011714 | 0.011714 | 0.0 | 1.10 Comm | 0.029798 | 0.029798 | 0.029798 | 0.0 | 2.81 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.00097847 | 0.00097847 | 0.00097847 | 0.0 | 0.09 Other | | 0.08963 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22808 ave 22808 max 22808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22808 Ave neighs/atom = 196.621 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344292 -410.00312 -410.00312 -15.953121 268.7601 -41.374033 -275.24543 -410.00312 0 1344300 -410.00351 -410.00351 44.404555 11.613507 6.3296153 115.27054 -410.00351 0 1344400 -410.0036 -410.0036 0.46778865 -2.1742729 -6.623824 10.201463 -410.0036 0 1344500 -410.0036 -410.0036 -1.1398961 -0.45975314 -1.53267 -1.4272651 -410.0036 0 1344600 -410.0036 -410.0036 0.055243043 -0.39007825 -1.0662755 1.6220828 -410.0036 0 1344700 -410.0036 -410.0036 -0.081281785 -0.12156229 -0.048613302 -0.073669767 -410.0036 0 1344800 -410.0036 -410.0036 0.016493735 0.013066752 0.012487652 0.023926801 -410.0036 0 1344900 -410.0036 -410.0036 0.00020227924 -0.0012915837 0.0007244664 0.001173955 -410.0036 0 1345000 -410.0036 -410.0036 -8.3783476e-08 -5.5593794e-07 -3.0849169e-06 3.3895044e-06 -410.0036 0 1345100 -410.0036 -410.0036 2.3875693e-09 2.9427246e-09 9.284638e-09 -5.0646548e-09 -410.0036 0 1345116 -410.0036 -410.0036 3.7518245e-09 3.6870117e-08 -3.8375424e-08 1.2760781e-08 -410.0036 0 Loop time of 0.89504 on 1 procs for 824 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.003116263 -410.003596626 -410.003596626 Force two-norm initial, final = 0.343208 5.58218e-11 Force max component initial, final = 0.235902 3.28912e-11 Final line search alpha, max atom move = 1 3.28912e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77239 | 0.77239 | 0.77239 | 0.0 | 86.30 Neigh | 0.019936 | 0.019936 | 0.019936 | 0.0 | 2.23 Comm | 0.026057 | 0.026057 | 0.026057 | 0.0 | 2.91 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.09 Other | | 0.07565 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 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 : 1345116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345116 -410.04196 -410.04196 -20.262094 353.84504 -44.468509 -370.16281 -410.04196 0 1345200 -410.04282 -410.04282 -6.902158 -10.140886 -12.664006 2.0984181 -410.04282 0 1345300 -410.04283 -410.04283 1.5688115 0.47884574 0.57629885 3.65129 -410.04283 0 1345400 -410.04283 -410.04283 1.3394508 0.26921514 0.12851911 3.6206182 -410.04283 0 1345500 -410.04283 -410.04283 -0.017307935 -0.0019148879 0.15482356 -0.20483248 -410.04283 0 1345600 -410.04283 -410.04283 -0.72458512 -0.4694703 -0.65924743 -1.0450376 -410.04283 0 1345700 -410.04283 -410.04283 -0.0520974 -0.089780444 -0.017934171 -0.048577584 -410.04283 0 1345800 -410.04283 -410.04283 -0.0040200571 -0.0051659021 -0.0044185153 -0.0024757539 -410.04283 0 1345900 -410.04283 -410.04283 -0.0007928997 -0.0010442171 -0.00022869121 -0.0011057908 -410.04283 0 1346000 -410.04283 -410.04283 -8.2370855e-05 -5.4513494e-05 -0.00012039034 -7.2208729e-05 -410.04283 0 1346100 -410.04283 -410.04283 -1.5108834e-06 3.3834579e-06 -1.2093766e-06 -6.7067315e-06 -410.04283 0 1346200 -410.04283 -410.04283 -2.7623753e-07 -2.4402149e-07 -2.3374784e-07 -3.5094325e-07 -410.04283 0 1346257 -410.04283 -410.04283 1.0082871e-08 1.3849971e-08 1.2350563e-08 4.0480791e-09 -410.04283 0 Loop time of 1.59158 on 1 procs for 1141 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.041962577 -410.042832267 -410.042832267 Force two-norm initial, final = 0.456053 1.69138e-11 Force max component initial, final = 0.317242 1.18667e-11 Final line search alpha, max atom move = 1 1.18667e-11 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3428 | 1.3428 | 1.3428 | 0.0 | 84.37 Neigh | 0.064743 | 0.064743 | 0.064743 | 0.0 | 4.07 Comm | 0.03996 | 0.03996 | 0.03996 | 0.0 | 2.51 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.0011384 | 0.0011384 | 0.0011384 | 0.0 | 0.07 Other | | 0.1427 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 Neighbor list builds = 132 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 : 1346257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346257 -410.08926 -410.08926 -53.670639 383.56064 -60.052595 -484.51996 -410.08926 0 1346300 -410.09057 -410.09057 -23.148205 -3.9663346 -12.391612 -53.086669 -410.09057 0 1346400 -410.09063 -410.09063 -6.3846845 -1.2311975 0.9029379 -18.825794 -410.09063 0 1346500 -410.09064 -410.09064 -2.3640233 -1.0202989 -1.1705925 -4.9011786 -410.09064 0 1346600 -410.09064 -410.09064 -1.1863289 -0.25184909 -0.17019477 -3.136943 -410.09064 0 1346700 -410.09064 -410.09064 -1.2301207 0.11287826 -2.4541539 -1.3490863 -410.09064 0 1346800 -410.09064 -410.09064 0.049661065 0.12681629 -0.2279174 0.2500843 -410.09064 0 1346900 -410.09064 -410.09064 -0.0015344707 -0.072300643 -0.0058427096 0.073539941 -410.09064 0 1347000 -410.09064 -410.09064 -0.00012378122 0.00029434868 -0.0005935667 -7.2125646e-05 -410.09064 0 1347012 -410.09064 -410.09064 -0.0019916472 -0.0013852501 -0.0035718862 -0.0010178052 -410.09064 0 Loop time of 1.75843 on 1 procs for 755 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.089260099 -410.090640297 -410.090640297 Force two-norm initial, final = 0.551591 3.40936e-06 Force max component initial, final = 0.415233 3.06118e-06 Final line search alpha, max atom move = 1 3.06118e-06 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3133 | 1.3133 | 1.3133 | 0.0 | 74.69 Neigh | 0.26614 | 0.26614 | 0.26614 | 0.0 | 15.13 Comm | 0.065461 | 0.065461 | 0.065461 | 0.0 | 3.72 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.00092959 | 0.00092959 | 0.00092959 | 0.0 | 0.05 Other | | 0.1124 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22800 ave 22800 max 22800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22800 Ave neighs/atom = 196.552 Neighbor list builds = 274 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347012 -410.14183 -410.14183 -131.04921 327.0069 -123.13699 -597.01756 -410.14183 0 1347100 -410.14376 -410.14376 14.790875 -3.8931946 -13.729585 61.995404 -410.14376 0 1347200 -410.1438 -410.1438 5.8560414 -0.87292403 -5.4268475 23.867896 -410.1438 0 1347300 -410.14381 -410.14381 1.1372011 0.53310943 0.077886738 2.8006072 -410.14381 0 1347400 -410.14381 -410.14381 1.001269 0.38931311 -0.014204344 2.6286983 -410.14381 0 1347500 -410.14381 -410.14381 0.33797033 0.078896024 -0.13559817 1.0706131 -410.14381 0 1347600 -410.14381 -410.14381 0.39229857 0.03050213 -0.29272252 1.4391161 -410.14381 0 1347700 -410.14381 -410.14381 0.20697598 0.059469305 -0.058119507 0.61957814 -410.14381 0 1347800 -410.14381 -410.14381 0.10034817 0.1103146 -0.14090821 0.33163812 -410.14381 0 1347900 -410.14381 -410.14381 -0.0057216195 -0.0012742118 -0.0092394623 -0.0066511845 -410.14381 0 1347945 -410.14381 -410.14381 0.0035617966 0.0045261784 0.0062114784 -5.2267111e-05 -410.14381 0 Loop time of 1.64213 on 1 procs for 933 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.141832357 -410.143807202 -410.143807202 Force two-norm initial, final = 0.616679 7.30792e-06 Force max component initial, final = 0.511608 5.3228e-06 Final line search alpha, max atom move = 1 5.3228e-06 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2212 | 1.2212 | 1.2212 | 0.0 | 74.37 Neigh | 0.20941 | 0.20941 | 0.20941 | 0.0 | 12.75 Comm | 0.047477 | 0.047477 | 0.047477 | 0.0 | 2.89 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.0010495 | 0.0010495 | 0.0010495 | 0.0 | 0.06 Other | | 0.1628 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22824 ave 22824 max 22824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22824 Ave neighs/atom = 196.759 Neighbor list builds = 360 Dangerous builds = 333 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347945 -410.19685 -410.19685 -186.55851 281.94118 -171.31798 -670.29873 -410.19685 0 1348000 -410.19912 -410.19912 44.117436 37.846118 -93.784233 188.29042 -410.19912 0 1348100 -410.19923 -410.19923 10.815185 3.6348935 -12.691326 41.501987 -410.19923 0 1348200 -410.19926 -410.19926 9.2736188 4.3510216 -5.3040229 28.773858 -410.19926 0 1348300 -410.19926 -410.19926 1.4448348 0.86424852 0.13635498 3.333901 -410.19926 0 1348400 -410.19926 -410.19926 1.4579582 0.85114213 0.043768834 3.4789637 -410.19926 0 1348500 -410.19926 -410.19926 0.35590371 0.20772118 0.0079226975 0.85206726 -410.19926 0 1348600 -410.19926 -410.19926 0.58702161 0.27045861 -0.2232463 1.7138525 -410.19926 0 1348700 -410.19926 -410.19926 -0.33602985 -0.36901902 -0.56160285 -0.077467686 -410.19926 0 1348800 -410.19926 -410.19926 -0.088029045 -0.091054082 -0.10851336 -0.064519695 -410.19926 0 1348900 -410.19926 -410.19926 -0.006055996 0.0036465756 -0.026313877 0.0044993139 -410.19926 0 1349000 -410.19926 -410.19926 -9.5756582e-05 -0.00035540579 0.00042312211 -0.00035498606 -410.19926 0 1349100 -410.19926 -410.19926 4.3195006e-06 2.0175554e-05 2.4658736e-05 -3.1875787e-05 -410.19926 0 1349200 -410.19926 -410.19926 4.8734955e-10 2.9278535e-08 -2.7973227e-08 1.5674061e-10 -410.19926 0 1349300 -410.19926 -410.19926 4.450371e-08 5.544411e-08 5.7009434e-08 2.1057586e-08 -410.19926 0 1349317 -410.19926 -410.19926 5.7816115e-09 -8.0759222e-09 4.1364329e-09 2.1284324e-08 -410.19926 0 Loop time of 2.5489 on 1 procs for 1372 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.196847959 -410.199259927 -410.199259927 Force two-norm initial, final = 0.666028 2.02564e-11 Force max component initial, final = 0.574326 1.82392e-11 Final line search alpha, max atom move = 1 1.82392e-11 Iterations, force evaluations = 1372 2744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9098 | 1.9098 | 1.9098 | 0.0 | 74.93 Neigh | 0.41068 | 0.41068 | 0.41068 | 0.0 | 16.11 Comm | 0.06006 | 0.06006 | 0.06006 | 0.0 | 2.36 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.01 Modify | 0.0014095 | 0.0014095 | 0.0014095 | 0.0 | 0.06 Other | | 0.1666 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22625 ave 22625 max 22625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22625 Ave neighs/atom = 195.043 Neighbor list builds = 428 Dangerous builds = 399 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349317 -410.25149 -410.25149 -190.12185 273.55431 -171.15399 -672.76588 -410.25149 0 1349400 -410.25381 -410.25381 20.811694 24.666781 36.72976 1.038542 -410.25381 0 1349500 -410.25388 -410.25388 12.999375 15.143784 22.522582 1.3317592 -410.25388 0 1349600 -410.2539 -410.2539 7.2316024 9.5492452 15.584558 -3.4389956 -410.2539 0 1349700 -410.2539 -410.2539 -4.3796807 -5.8314156 -9.6431807 2.335554 -410.2539 0 1349800 -410.2539 -410.2539 -0.47851844 -0.57760181 -0.92106426 0.063110748 -410.2539 0 1349900 -410.2539 -410.2539 -1.0685199 -1.3809183 -2.3321196 0.50747819 -410.2539 0 1350000 -410.2539 -410.2539 -0.45623314 -0.52942739 -0.82041122 -0.018860798 -410.2539 0 1350100 -410.2539 -410.2539 -0.28924872 -0.32458579 -0.4876622 -0.055498159 -410.2539 0 1350200 -410.2539 -410.2539 -0.16123543 -0.17002351 -0.23930226 -0.074380517 -410.2539 0 1350300 -410.2539 -410.2539 0.020487985 -0.063026126 0.10302863 0.021461447 -410.2539 0 1350400 -410.2539 -410.2539 -0.013395589 -0.006635575 -0.021926996 -0.011624195 -410.2539 0 1350500 -410.2539 -410.2539 0.00010642575 8.1474443e-05 9.4807626e-05 0.00014299519 -410.2539 0 1350600 -410.2539 -410.2539 2.18463e-07 5.8712986e-08 8.732181e-08 5.093542e-07 -410.2539 0 1350671 -410.2539 -410.2539 -6.5132327e-08 -4.473009e-08 -1.4663897e-07 -4.0279214e-09 -410.2539 0 Loop time of 2.79989 on 1 procs for 1354 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.251492271 -410.253902988 -410.253902988 Force two-norm initial, final = 0.66445 1.48807e-10 Force max component initial, final = 0.576336 1.25615e-10 Final line search alpha, max atom move = 1 1.25615e-10 Iterations, force evaluations = 1354 2708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.163 | 2.163 | 2.163 | 0.0 | 77.25 Neigh | 0.29508 | 0.29508 | 0.29508 | 0.0 | 10.54 Comm | 0.076214 | 0.076214 | 0.076214 | 0.0 | 2.72 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.01 Modify | 0.0015287 | 0.0015287 | 0.0015287 | 0.0 | 0.05 Other | | 0.2638 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22621 ave 22621 max 22621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22621 Ave neighs/atom = 195.009 Neighbor list builds = 480 Dangerous builds = 458 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350671 -410.30112 -410.30112 -161.4569 236.54546 -146.72337 -574.19279 -410.30112 0 1350700 -410.30285 -410.30285 0.020937697 7.4674827 6.2877881 -13.692458 -410.30285 0 1350800 -410.30296 -410.30296 10.580067 17.065206 24.497081 -9.8220878 -410.30296 0 1350900 -410.30297 -410.30297 1.2991467 2.3448361 3.2434471 -1.6908431 -410.30297 0 1351000 -410.30297 -410.30297 2.0654329 3.2523853 4.3721987 -1.4282854 -410.30297 0 1351100 -410.30297 -410.30297 -1.521937 -1.178644 -1.1413821 -2.245785 -410.30297 0 1351200 -410.30297 -410.30297 -0.48825613 0.65093429 -1.304591 -0.81111171 -410.30297 0 1351300 -410.30297 -410.30297 0.017292454 0.042578544 0.05739677 -0.048097953 -410.30297 0 1351400 -410.30297 -410.30297 -0.015570653 -0.03747697 -0.020045318 0.010810329 -410.30297 0 1351500 -410.30297 -410.30297 0.0022798655 0.00052161403 0.0040265992 0.0022913834 -410.30297 0 1351600 -410.30297 -410.30297 0.00027481829 0.00017612511 0.00025472927 0.00039360049 -410.30297 0 1351700 -410.30297 -410.30297 4.8842224e-06 4.8010478e-06 2.29848e-06 7.5531395e-06 -410.30297 0 1351800 -410.30297 -410.30297 1.7150898e-08 1.9657776e-08 2.260989e-08 9.1850291e-09 -410.30297 0 1351900 -410.30297 -410.30297 3.1324953e-09 1.2594764e-09 1.472333e-08 -6.5853208e-09 -410.30297 0 1351924 -410.30297 -410.30297 1.8249309e-08 1.1172974e-08 2.1679307e-08 2.1895647e-08 -410.30297 0 Loop time of 1.80216 on 1 procs for 1253 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.301116782 -410.302971692 -410.302971692 Force two-norm initial, final = 0.569837 2.89231e-11 Force max component initial, final = 0.491801 1.87561e-11 Final line search alpha, max atom move = 1 1.87561e-11 Iterations, force evaluations = 1253 2506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4025 | 1.4025 | 1.4025 | 0.0 | 77.82 Neigh | 0.19537 | 0.19537 | 0.19537 | 0.0 | 10.84 Comm | 0.058522 | 0.058522 | 0.058522 | 0.0 | 3.25 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.02 Modify | 0.0013013 | 0.0013013 | 0.0013013 | 0.0 | 0.07 Other | | 0.1442 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22692 ave 22692 max 22692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22692 Ave neighs/atom = 195.621 Neighbor list builds = 167 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351924 -410.33986 -410.33986 -122.8211 184.41599 -124.91334 -427.96596 -410.33986 0 1352000 -410.3409 -410.3409 -14.300831 -2.4771465 -19.473244 -20.952103 -410.3409 0 1352100 -410.34091 -410.34091 0.22694829 -0.70395381 0.79957812 0.58522055 -410.34091 0 1352200 -410.34091 -410.34091 -1.6329163 -1.3230541 -1.5659592 -2.0097356 -410.34091 0 1352300 -410.34091 -410.34091 -0.01179876 0.023570438 -0.050919458 -0.00804726 -410.34091 0 1352400 -410.34091 -410.34091 -0.047775784 0.0070340712 -0.046293108 -0.10406832 -410.34091 0 1352500 -410.34091 -410.34091 0.0017271335 -0.00048243696 0.004922291 0.00074154657 -410.34091 0 1352600 -410.34091 -410.34091 -0.00023002896 -0.00027346586 -0.00026657236 -0.00015004867 -410.34091 0 1352700 -410.34091 -410.34091 8.1506962e-08 -4.5900721e-07 7.6943785e-07 -6.5909757e-08 -410.34091 0 1352800 -410.34091 -410.34091 -2.269906e-09 -4.2915779e-09 1.3951118e-09 -3.913252e-09 -410.34091 0 1352900 -410.34091 -410.34091 -7.8873401e-09 -1.3615518e-08 -4.4269976e-09 -5.6195047e-09 -410.34091 0 Loop time of 1.66498 on 1 procs for 976 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.339857688 -410.340905944 -410.340905944 Force two-norm initial, final = 0.431125 1.35362e-11 Force max component initial, final = 0.366501 1.16565e-11 Final line search alpha, max atom move = 1 1.16565e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4417 | 1.4417 | 1.4417 | 0.0 | 86.59 Neigh | 0.064031 | 0.064031 | 0.064031 | 0.0 | 3.85 Comm | 0.047827 | 0.047827 | 0.047827 | 0.0 | 2.87 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00097632 | 0.00097632 | 0.00097632 | 0.0 | 0.06 Other | | 0.1103 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 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 : 1352900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352900 -410.36082 -410.36082 -91.377514 111.63727 -112.10025 -273.66956 -410.36082 0 1353000 -410.36118 -410.36118 2.1906251 1.0982569 -1.8309978 7.304616 -410.36118 0 1353100 -410.36118 -410.36118 -1.1018626 -0.93331596 -0.63061107 -1.7416609 -410.36118 0 1353200 -410.36118 -410.36118 -0.18453853 -0.32611762 -0.35915735 0.13165937 -410.36118 0 1353300 -410.36118 -410.36118 -0.011944696 -0.0069380483 -0.0050891243 -0.023806915 -410.36118 0 1353400 -410.36118 -410.36118 0.0040984875 0.0064747184 0.0071927232 -0.0013719789 -410.36118 0 1353500 -410.36118 -410.36118 0.00027580499 0.000761155 -3.6605907e-05 0.00010286587 -410.36118 0 1353600 -410.36118 -410.36118 3.3198806e-05 4.4698152e-05 -2.6307298e-05 8.1205563e-05 -410.36118 0 1353638 -410.36118 -410.36118 2.0187747e-06 2.0676977e-06 1.8403824e-06 2.148244e-06 -410.36118 0 Loop time of 0.987989 on 1 procs for 738 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.360823192 -410.361178692 -410.361178692 Force two-norm initial, final = 0.279405 3.53219e-09 Force max component initial, final = 0.234339 1.83959e-09 Final line search alpha, max atom move = 1 1.83959e-09 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85363 | 0.85363 | 0.85363 | 0.0 | 86.40 Neigh | 0.031529 | 0.031529 | 0.031529 | 0.0 | 3.19 Comm | 0.026068 | 0.026068 | 0.026068 | 0.0 | 2.64 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.08 Other | | 0.07583 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 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 : 1353638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353638 -410.35947 -410.35947 -50.351688 4.2515252 -82.377249 -72.929341 -410.35947 0 1353700 -410.35951 -410.35951 -0.69440877 -1.0742333 -0.96452201 -0.044470984 -410.35951 0 1353800 -410.35951 -410.35951 2.190873 0.94193755 2.0591752 3.5715064 -410.35951 0 1353900 -410.35951 -410.35951 0.50890857 0.56920577 0.69442893 0.26309102 -410.35951 0 1354000 -410.35951 -410.35951 0.028553568 -0.001744721 0.042696121 0.044709303 -410.35951 0 1354065 -410.35951 -410.35951 -0.0056634537 0.017054148 0.0052480077 -0.039292516 -410.35951 0 Loop time of 0.745137 on 1 procs for 427 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.359472647 -410.359511327 -410.359511327 Force two-norm initial, final = 0.0967988 4.56613e-05 Force max component initial, final = 0.0705331 3.36426e-05 Final line search alpha, max atom move = 1 3.36426e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62727 | 0.62727 | 0.62727 | 0.0 | 84.18 Neigh | 0.0079293 | 0.0079293 | 0.0079293 | 0.0 | 1.06 Comm | 0.038706 | 0.038706 | 0.038706 | 0.0 | 5.19 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.06 Other | | 0.07066 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 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 : 1354065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354065 -410.33566 -410.33566 21.843896 -96.773551 -43.736527 206.04176 -410.33566 0 1354100 -410.33601 -410.33601 -70.930223 -51.819818 -67.441246 -93.529605 -410.33601 0 1354200 -410.33602 -410.33602 -4.6416409 -5.6199418 -5.7225 -2.5824809 -410.33602 0 1354300 -410.33602 -410.33602 -0.049864605 -0.097705664 -0.5552687 0.50338055 -410.33602 0 1354400 -410.33602 -410.33602 -0.12257149 0.11229433 -0.37739764 -0.10261117 -410.33602 0 1354500 -410.33602 -410.33602 0.021160296 0.019677642 0.010723491 0.033079753 -410.33602 0 1354600 -410.33602 -410.33602 0.023335362 0.010746179 0.029735762 0.029524147 -410.33602 0 1354700 -410.33602 -410.33602 0.017504096 0.028731324 0.016552213 0.0072287501 -410.33602 0 1354800 -410.33602 -410.33602 -0.010211836 -0.026253795 -0.0093767172 0.0049950048 -410.33602 0 1354812 -410.33602 -410.33602 0.0027042853 -0.0011245277 0.0015800914 0.0076572923 -410.33602 0 Loop time of 1.3804 on 1 procs for 747 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.335659585 -410.336022599 -410.336022599 Force two-norm initial, final = 0.213825 1.16506e-05 Force max component initial, final = 0.17641 6.55556e-06 Final line search alpha, max atom move = 1 6.55556e-06 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1853 | 1.1853 | 1.1853 | 0.0 | 85.87 Neigh | 0.035104 | 0.035104 | 0.035104 | 0.0 | 2.54 Comm | 0.04325 | 0.04325 | 0.04325 | 0.0 | 3.13 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.02 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.06 Other | | 0.1158 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 Neighbor list builds = 66 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354812 -410.29189 -410.29189 97.38416 -190.03783 0.10306943 482.08724 -410.29189 0 1354900 -410.29322 -410.29322 4.7095203 3.7354354 8.0738418 2.3192838 -410.29322 0 1355000 -410.29322 -410.29322 1.6431135 0.6014413 1.120274 3.2076252 -410.29322 0 1355100 -410.29322 -410.29322 -0.57649353 -0.67048919 -0.1267991 -0.93219231 -410.29322 0 1355200 -410.29322 -410.29322 -0.0253206 -0.011010584 -0.068048678 0.0030974612 -410.29322 0 1355300 -410.29322 -410.29322 0.008863254 0.011421787 0.010609122 0.0045588526 -410.29322 0 1355400 -410.29322 -410.29322 0.003272254 0.0029127175 0.0035361787 0.0033678658 -410.29322 0 1355500 -410.29322 -410.29322 -2.3825786e-05 -1.8989699e-05 -1.0643572e-05 -4.1844088e-05 -410.29322 0 1355555 -410.29322 -410.29322 7.9183931e-08 7.8595736e-08 4.5478342e-08 1.1347772e-07 -410.29322 0 Loop time of 1.02474 on 1 procs for 743 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.291888781 -410.293224966 -410.293224966 Force two-norm initial, final = 0.467737 6.44667e-10 Force max component initial, final = 0.412767 1.5754e-10 Final line search alpha, max atom move = 1 1.5754e-10 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88266 | 0.88266 | 0.88266 | 0.0 | 86.14 Neigh | 0.012178 | 0.012178 | 0.012178 | 0.0 | 1.19 Comm | 0.024237 | 0.024237 | 0.024237 | 0.0 | 2.37 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.07 Other | | 0.1048 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355555 -410.23281 -410.23281 183.36007 -208.92088 45.617519 713.38356 -410.23281 0 1355600 -410.23534 -410.23534 -8.1967636 -5.7606126 -18.204261 -0.62541719 -410.23534 0 1355700 -410.23542 -410.23542 -1.5092218 -1.9386543 -0.3691226 -2.2198885 -410.23542 0 1355800 -410.23542 -410.23542 -0.95115377 -1.2561113 0.10249325 -1.6998433 -410.23542 0 1355900 -410.23542 -410.23542 0.26316049 0.66863205 -0.042324027 0.16317345 -410.23542 0 1356000 -410.23542 -410.23542 0.020867143 -0.012283243 -0.048478726 0.1233634 -410.23542 0 1356100 -410.23542 -410.23542 -6.2777401e-06 0.00059893343 -0.00025233388 -0.00036543278 -410.23542 0 1356108 -410.23542 -410.23542 0.0017452235 0.0015621448 0.00022557479 0.0034479509 -410.23542 0 Loop time of 0.892635 on 1 procs for 553 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.23281365 -410.235424719 -410.235424719 Force two-norm initial, final = 0.669954 3.27501e-06 Force max component initial, final = 0.61086 2.952e-06 Final line search alpha, max atom move = 1 2.952e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73879 | 0.73879 | 0.73879 | 0.0 | 82.77 Neigh | 0.024838 | 0.024838 | 0.024838 | 0.0 | 2.78 Comm | 0.034645 | 0.034645 | 0.034645 | 0.0 | 3.88 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.06 Other | | 0.09365 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22784 ave 22784 max 22784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22784 Ave neighs/atom = 196.414 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 : 1356108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356108 -410.16559 -410.16559 242.43881 -220.39507 81.31416 866.39736 -410.16559 0 1356200 -410.16915 -410.16915 -3.1039576 9.7368724 -11.142227 -7.9065179 -410.16915 0 1356300 -410.16918 -410.16918 -0.37881739 -1.2555 -0.48169172 0.60073958 -410.16918 0 1356400 -410.16918 -410.16918 0.019969072 0.012142097 0.004357604 0.043407516 -410.16918 0 Loop time of 0.502271 on 1 procs for 292 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.165591209 -410.169180717 -410.169180717 Force two-norm initial, final = 0.805736 6.56562e-05 Force max component initial, final = 0.742008 3.71699e-05 Final line search alpha, max atom move = 1 3.71699e-05 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41305 | 0.41305 | 0.41305 | 0.0 | 82.24 Neigh | 0.0299 | 0.0299 | 0.0299 | 0.0 | 5.95 Comm | 0.012322 | 0.012322 | 0.012322 | 0.0 | 2.45 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.06 Other | | 0.04663 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 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 : 1356400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356400 -410.09569 -410.09569 232.36602 -309.31964 84.753211 921.66449 -410.09569 0 1356500 -410.09954 -410.09954 17.881506 -36.65918 21.979597 68.324101 -410.09954 0 1356600 -410.09956 -410.09956 1.1443383 -0.15865763 0.85518811 2.7364845 -410.09956 0 1356700 -410.09957 -410.09957 -0.52580506 -0.80238515 -0.069491342 -0.70553869 -410.09957 0 1356800 -410.09957 -410.09957 0.16210206 0.11080738 0.24558447 0.12991433 -410.09957 0 1356900 -410.09957 -410.09957 -0.023539652 -0.013455981 -0.016061423 -0.041101552 -410.09957 0 1357000 -410.09957 -410.09957 -0.087612794 -0.057237692 -0.079195039 -0.12640565 -410.09957 0 1357100 -410.09957 -410.09957 0.00015871836 0.0013479521 -0.0071512979 0.0062795009 -410.09957 0 1357152 -410.09957 -410.09957 1.5407421e-05 -0.0010405135 0.00038147934 0.00070525641 -410.09957 0 Loop time of 1.08935 on 1 procs for 752 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.095691256 -410.099565413 -410.099565413 Force two-norm initial, final = 0.872919 1.47808e-06 Force max component initial, final = 0.789511 8.91755e-07 Final line search alpha, max atom move = 1 8.91755e-07 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90185 | 0.90185 | 0.90185 | 0.0 | 82.79 Neigh | 0.044403 | 0.044403 | 0.044403 | 0.0 | 4.08 Comm | 0.057644 | 0.057644 | 0.057644 | 0.0 | 5.29 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.07 Other | | 0.08457 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23000 ave 23000 max 23000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23000 Ave neighs/atom = 198.276 Neighbor list builds = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357152 -410.13536 -410.13536 -148.54467 -55.085921 107.53705 -498.08514 -410.13536 0 1357200 -410.13639 -410.13639 24.767671 17.907729 11.049542 45.345743 -410.13639 0 1357300 -410.13642 -410.13642 17.235195 20.9079 25.030905 5.7667788 -410.13642 0 1357400 -410.13644 -410.13644 3.829807 5.8260717 7.268567 -1.6052177 -410.13644 0 1357500 -410.13644 -410.13644 1.8678544 2.6228096 3.2233822 -0.24262846 -410.13644 0 1357600 -410.13644 -410.13644 -0.32383293 -0.60054489 0.48324453 -0.85419842 -410.13644 0 1357700 -410.13644 -410.13644 -0.0097883768 -0.0044242518 -0.0065161222 -0.018424756 -410.13644 0 1357800 -410.13644 -410.13644 0.0025941974 0.00010054606 0.0048527082 0.002829338 -410.13644 0 1357900 -410.13644 -410.13644 -0.00042247382 -0.0012291012 -0.0011861313 0.001147811 -410.13644 0 1357927 -410.13644 -410.13644 0.00016678174 0.00070071812 0.00048470895 -0.00068508184 -410.13644 0 Loop time of 1.24429 on 1 procs for 775 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.135363478 -410.136438126 -410.136438126 Force two-norm initial, final = 0.455865 1.15e-06 Force max component initial, final = 0.426754 6.00294e-07 Final line search alpha, max atom move = 1 6.00294e-07 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89221 | 0.89221 | 0.89221 | 0.0 | 71.70 Neigh | 0.19242 | 0.19242 | 0.19242 | 0.0 | 15.46 Comm | 0.061066 | 0.061066 | 0.061066 | 0.0 | 4.91 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.06 Other | | 0.09766 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22872 ave 22872 max 22872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22872 Ave neighs/atom = 197.172 Neighbor list builds = 259 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357927 -410.06705 -410.06705 241.25474 -299.62453 119.63139 903.75735 -410.06705 0 1358000 -410.07046 -410.07046 20.411568 1.0115441 -24.066407 84.289568 -410.07046 0 1358100 -410.07057 -410.07057 5.3605234 -1.3854027 -7.569358 25.036331 -410.07057 0 1358200 -410.07059 -410.07059 2.0600472 0.18281331 -0.80191486 6.7992432 -410.07059 0 1358300 -410.07059 -410.07059 3.3397339 2.8663055 2.9941156 4.1587807 -410.07059 0 1358400 -410.07059 -410.07059 0.8126204 0.34814323 0.067196599 2.0225214 -410.07059 0 1358500 -410.07059 -410.07059 0.54479138 0.22553794 0.028501941 1.3803343 -410.07059 0 1358600 -410.07059 -410.07059 0.29069359 0.12461052 0.023047588 0.72442267 -410.07059 0 1358700 -410.07059 -410.07059 -0.087455382 -0.15026577 -0.22398032 0.11187995 -410.07059 0 1358800 -410.07059 -410.07059 0.11389947 0.10216536 0.027578165 0.2119549 -410.07059 0 1358837 -410.07059 -410.07059 0.01308742 0.029135906 -0.00032537968 0.010451733 -410.07059 0 Loop time of 1.48208 on 1 procs for 910 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.067051121 -410.070589583 -410.070589583 Force two-norm initial, final = 0.855775 2.74654e-05 Force max component initial, final = 0.77422 2.49717e-05 Final line search alpha, max atom move = 1 2.49717e-05 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0969 | 1.0969 | 1.0969 | 0.0 | 74.01 Neigh | 0.23651 | 0.23651 | 0.23651 | 0.0 | 15.96 Comm | 0.044993 | 0.044993 | 0.044993 | 0.0 | 3.04 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.06 Other | | 0.1026 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22868 ave 22868 max 22868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22868 Ave neighs/atom = 197.138 Neighbor list builds = 438 Dangerous builds = 397 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358837 -410.00544 -410.00544 202.52313 -309.90757 72.51755 844.95942 -410.00544 0 1358900 -410.00833 -410.00833 25.19867 31.930274 44.201657 -0.53592009 -410.00833 0 1359000 -410.00842 -410.00842 19.022505 22.743624 29.651942 4.671949 -410.00842 0 1359100 -410.00844 -410.00844 10.456492 12.449067 16.051314 2.8690958 -410.00844 0 1359200 -410.00844 -410.00844 -0.098292955 -0.33993931 -0.58791209 0.63297254 -410.00844 0 1359300 -410.00844 -410.00844 -1.5789314 -2.0434137 -2.7238935 0.030513123 -410.00844 0 1359400 -410.00845 -410.00845 -1.5193914 -2.0113915 -2.7180293 0.17124667 -410.00845 0 1359500 -410.00845 -410.00845 -0.40419366 -0.52349065 -0.70211075 0.013020435 -410.00845 0 1359600 -410.00845 -410.00845 0.022670067 0.013397446 0.0079385514 0.046674202 -410.00845 0 1359700 -410.00845 -410.00845 0.076836184 0.11705425 0.023343445 0.09011086 -410.00845 0 1359800 -410.00845 -410.00845 0.0017027042 0.019748632 0.00083734309 -0.015477862 -410.00845 0 1359900 -410.00845 -410.00845 0.033747434 0.043093798 0.030739701 0.027408803 -410.00845 0 1360000 -410.00845 -410.00845 0.0005711581 0.0014016556 0.00052956951 -0.00021775085 -410.00845 0 1360074 -410.00845 -410.00845 0.0012251497 0.0025294099 0.0023814378 -0.0012353985 -410.00845 0 Loop time of 2.42931 on 1 procs for 1237 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.005442058 -410.008445201 -410.008445201 Force two-norm initial, final = 0.804254 3.25717e-06 Force max component initial, final = 0.724002 2.16823e-06 Final line search alpha, max atom move = 1 2.16823e-06 Iterations, force evaluations = 1237 2474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7809 | 1.7809 | 1.7809 | 0.0 | 73.31 Neigh | 0.35587 | 0.35587 | 0.35587 | 0.0 | 14.65 Comm | 0.10957 | 0.10957 | 0.10957 | 0.0 | 4.51 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.01 Modify | 0.0012705 | 0.0012705 | 0.0012705 | 0.0 | 0.05 Other | | 0.1814 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 Neighbor list builds = 480 Dangerous builds = 434 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360074 -409.95099 -409.95099 148.67354 -315.99231 35.540055 726.47288 -409.95099 0 1360100 -409.95301 -409.95301 -100.88458 -146.93134 -230.83767 75.115261 -409.95301 0 1360200 -409.9532 -409.9532 -18.133489 -21.251723 -28.17127 -4.9774746 -409.9532 0 1360300 -409.95322 -409.95322 -8.9021088 -11.61434 -14.904266 -0.18772053 -409.95322 0 1360400 -409.95323 -409.95323 -1.0903795 -1.5380783 -2.0286284 0.29556818 -409.95323 0 1360500 -409.95323 -409.95323 1.1297016 1.6675863 2.219322 -0.49780363 -409.95323 0 1360600 -409.95323 -409.95323 1.0194579 1.3245282 1.7013771 0.032468418 -409.95323 0 1360700 -409.95323 -409.95323 0.84583946 1.114215 1.4364859 -0.013182476 -409.95323 0 1360800 -409.95323 -409.95323 -0.16428528 -0.44482243 -0.18737022 0.13933681 -409.95323 0 1360900 -409.95323 -409.95323 -0.031232308 -0.057551914 -0.042798278 0.0066532694 -409.95323 0 1360961 -409.95323 -409.95323 0.030152845 0.045708339 0.052271386 -0.0075211903 -409.95323 0 Loop time of 1.85642 on 1 procs for 887 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.950992842 -409.953226998 -409.953226998 Force two-norm initial, final = 0.705856 6.39761e-05 Force max component initial, final = 0.62259 4.48003e-05 Final line search alpha, max atom move = 1 4.48003e-05 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.397 | 1.397 | 1.397 | 0.0 | 75.25 Neigh | 0.27806 | 0.27806 | 0.27806 | 0.0 | 14.98 Comm | 0.057292 | 0.057292 | 0.057292 | 0.0 | 3.09 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.00098395 | 0.00098395 | 0.00098395 | 0.0 | 0.05 Other | | 0.1229 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 Neighbor list builds = 374 Dangerous builds = 319 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360961 -409.90511 -409.90511 102.83091 -272.73183 8.1108061 573.11375 -409.90511 0 1361000 -409.90646 -409.90646 -19.379584 -11.817089 -11.203562 -35.118101 -409.90646 0 1361100 -409.90656 -409.90656 -8.5933824 -1.3909196 2.2547463 -26.643974 -409.90656 0 1361200 -409.90658 -409.90658 -2.702448 -0.19127542 0.89297734 -8.8090459 -409.90658 0 1361300 -409.90659 -409.90659 -1.7930716 -0.82772737 -0.51577395 -4.0357134 -409.90659 0 1361400 -409.90659 -409.90659 -0.97790769 -1.4028341 -1.7672995 0.23641054 -409.90659 0 1361500 -409.90659 -409.90659 0.75017078 0.14089624 0.81131411 1.298302 -409.90659 0 1361600 -409.90659 -409.90659 0.31388111 0.21238101 0.36910713 0.3601552 -409.90659 0 1361649 -409.90659 -409.90659 0.026149537 0.020835646 0.058559829 -0.00094686266 -409.90659 0 Loop time of 1.1914 on 1 procs for 688 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.905111284 -409.906586212 -409.906586212 Force two-norm initial, final = 0.566056 5.46741e-05 Force max component initial, final = 0.491227 5.01962e-05 Final line search alpha, max atom move = 1 5.01962e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84998 | 0.84998 | 0.84998 | 0.0 | 71.34 Neigh | 0.19813 | 0.19813 | 0.19813 | 0.0 | 16.63 Comm | 0.05224 | 0.05224 | 0.05224 | 0.0 | 4.38 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.06 Other | | 0.0902 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22868 ave 22868 max 22868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22868 Ave neighs/atom = 197.138 Neighbor list builds = 365 Dangerous builds = 309 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361649 -409.86926 -409.86926 68.176817 -211.82431 -8.1617574 424.51652 -409.86926 0 1361700 -409.87008 -409.87008 -35.386776 -27.56265 -23.619045 -54.978633 -409.87008 0 1361800 -409.87011 -409.87011 -8.2144952 -5.0898594 -3.9618482 -15.591778 -409.87011 0 1361900 -409.87011 -409.87011 -2.3616666 -0.89639841 -0.58204554 -5.6065558 -409.87011 0 1362000 -409.87011 -409.87011 -0.47257836 -0.17883022 -0.1211244 -1.1177805 -409.87011 0 1362100 -409.87011 -409.87011 0.53974931 0.20124642 0.2564733 1.1615282 -409.87011 0 1362200 -409.87011 -409.87011 -0.057050567 -0.45633376 -0.096153581 0.38133564 -409.87011 0 1362300 -409.87011 -409.87011 0.02891015 0.026231991 0.056434599 0.0040638611 -409.87011 0 1362400 -409.87011 -409.87011 0.00059344675 0.00041810455 0.00065931175 0.00070292396 -409.87011 0 1362500 -409.87011 -409.87011 4.154287e-05 -7.9831628e-05 0.00010555324 9.8906994e-05 -409.87011 0 1362574 -409.87011 -409.87011 5.0288245e-08 1.2503246e-08 1.0518378e-08 1.2784311e-07 -409.87011 0 Loop time of 2.01696 on 1 procs for 925 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.86925815 -409.87011247 -409.87011247 Force two-norm initial, final = 0.423814 2.2696e-10 Force max component initial, final = 0.3639 1.09577e-10 Final line search alpha, max atom move = 1 1.09577e-10 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6615 | 1.6615 | 1.6615 | 0.0 | 82.38 Neigh | 0.13012 | 0.13012 | 0.13012 | 0.0 | 6.45 Comm | 0.042827 | 0.042827 | 0.042827 | 0.0 | 2.12 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.00099707 | 0.00099707 | 0.00099707 | 0.0 | 0.05 Other | | 0.1813 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22844 ave 22844 max 22844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22844 Ave neighs/atom = 196.931 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 : 1362574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362574 -409.84471 -409.84471 29.91248 -146.44489 -26.368683 262.55101 -409.84471 0 1362600 -409.84505 -409.84505 -5.3375319 -11.576148 -2.2422634 -2.1941841 -409.84505 0 1362700 -409.84507 -409.84507 0.85025029 1.1454198 1.858619 -0.45328789 -409.84507 0 1362800 -409.84507 -409.84507 -0.21597703 -0.29622938 -0.15680414 -0.19489758 -409.84507 0 1362900 -409.84507 -409.84507 -0.031946164 -0.02403023 0.018404999 -0.09021326 -409.84507 0 1362934 -409.84507 -409.84507 0.0077282123 0.0058734839 -5.2852163e-05 0.017364005 -409.84507 0 Loop time of 0.72516 on 1 procs for 360 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.844709698 -409.845067436 -409.845067436 Force two-norm initial, final = 0.270417 2.24671e-05 Force max component initial, final = 0.22508 1.48847e-05 Final line search alpha, max atom move = 1 1.48847e-05 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61744 | 0.61744 | 0.61744 | 0.0 | 85.15 Neigh | 0.0099878 | 0.0099878 | 0.0099878 | 0.0 | 1.38 Comm | 0.027216 | 0.027216 | 0.027216 | 0.0 | 3.75 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.01 Modify | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.05 Other | | 0.07003 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22848 ave 22848 max 22848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22848 Ave neighs/atom = 196.966 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 : 1362934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362934 -409.83207 -409.83207 13.372696 -56.245122 -31.86615 128.22936 -409.83207 0 1363000 -409.83217 -409.83217 4.2564344 1.3839657 6.143526 5.2418116 -409.83217 0 1363100 -409.83217 -409.83217 -0.47140418 -0.48984577 -0.24379175 -0.68057501 -409.83217 0 1363200 -409.83217 -409.83217 -0.30221899 -0.35867948 -0.20907985 -0.33889764 -409.83217 0 1363300 -409.83217 -409.83217 -0.027401395 -0.015904469 -0.023750157 -0.042549561 -409.83217 0 1363400 -409.83217 -409.83217 0.0031232704 0.0039336037 0.00048587812 0.0049503295 -409.83217 0 1363500 -409.83217 -409.83217 0.00035131242 0.00045745673 0.00077124627 -0.00017476575 -409.83217 0 1363523 -409.83217 -409.83217 -0.00061394596 -0.00039469943 -0.00010915963 -0.0013379788 -409.83217 0 Loop time of 1.07414 on 1 procs for 589 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.83207496 -409.832168205 -409.832168205 Force two-norm initial, final = 0.129499 1.22005e-06 Force max component initial, final = 0.109933 1.14703e-06 Final line search alpha, max atom move = 1 1.14703e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96417 | 0.96417 | 0.96417 | 0.0 | 89.76 Neigh | 0.0046492 | 0.0046492 | 0.0046492 | 0.0 | 0.43 Comm | 0.018817 | 0.018817 | 0.018817 | 0.0 | 1.75 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.01 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.06 Other | | 0.08571 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22848 ave 22848 max 22848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22848 Ave neighs/atom = 196.966 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 : 1363523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363523 -409.83169 -409.83169 -7.2667648 32.881362 -41.516656 -13.165001 -409.83169 0 1363600 -409.8317 -409.8317 0.39505677 0.72816616 0.024099781 0.43290436 -409.8317 0 1363700 -409.8317 -409.8317 -0.15627007 -0.21189473 0.086308219 -0.34322371 -409.8317 0 1363800 -409.8317 -409.8317 0.21981179 0.27291235 0.19964769 0.18687531 -409.8317 0 1363830 -409.8317 -409.8317 -0.0023690816 0.013537697 0.0096715746 -0.030316516 -409.8317 0 Loop time of 0.547939 on 1 procs for 307 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.831693691 -409.831702268 -409.831702268 Force two-norm initial, final = 0.0480925 4.77278e-05 Force max component initial, final = 0.0355936 2.59913e-05 Final line search alpha, max atom move = 1 2.59913e-05 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48532 | 0.48532 | 0.48532 | 0.0 | 88.57 Neigh | 0.0058014 | 0.0058014 | 0.0058014 | 0.0 | 1.06 Comm | 0.010185 | 0.010185 | 0.010185 | 0.0 | 1.86 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.05 Other | | 0.04625 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22816 ave 22816 max 22816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22816 Ave neighs/atom = 196.69 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363830 -409.84361 -409.84361 -20.344823 122.42575 -41.331103 -142.12911 -409.84361 0 1363900 -409.84372 -409.84372 2.2965135 1.0360664 -9.5030431 15.356517 -409.84372 0 1364000 -409.84372 -409.84372 -0.16149906 -0.39124554 -0.19759874 0.1043471 -409.84372 0 1364100 -409.84372 -409.84372 -0.0037035936 0.0038904701 0.0057485381 -0.020749789 -409.84372 0 1364200 -409.84372 -409.84372 0.090240984 0.11867042 0.10178183 0.050270699 -409.84372 0 1364300 -409.84372 -409.84372 0.00010405079 4.3119231e-05 0.00049831643 -0.00022928329 -409.84372 0 1364370 -409.84372 -409.84372 -3.2369747e-05 7.7994376e-05 -0.00013579695 -3.9306668e-05 -409.84372 0 Loop time of 1.22928 on 1 procs for 540 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.843614058 -409.843723749 -409.843723749 Force two-norm initial, final = 0.16984 1.54466e-07 Force max component initial, final = 0.121851 1.16425e-07 Final line search alpha, max atom move = 1 1.16425e-07 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0354 | 1.0354 | 1.0354 | 0.0 | 84.23 Neigh | 0.040397 | 0.040397 | 0.040397 | 0.0 | 3.29 Comm | 0.031745 | 0.031745 | 0.031745 | 0.0 | 2.58 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.05 Other | | 0.121 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22816 ave 22816 max 22816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22816 Ave neighs/atom = 196.69 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 : 1364370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364370 -409.86764 -409.86764 -25.751451 211.83704 -32.953367 -256.13802 -409.86764 0 1364400 -409.868 -409.868 -12.311987 -15.456197 -23.040602 1.5608369 -409.868 0 1364500 -409.86802 -409.86802 -0.45176179 -0.13537165 -0.51369604 -0.70621767 -409.86802 0 1364600 -409.86802 -409.86802 -0.084718186 0.12010385 -0.253141 -0.12111741 -409.86802 0 1364700 -409.86802 -409.86802 0.00039942292 0.001077546 -0.0026915134 0.0028122362 -409.86802 0 1364800 -409.86802 -409.86802 2.809758e-05 1.8841538e-05 3.9044408e-05 2.6406793e-05 -409.86802 0 1364900 -409.86802 -409.86802 7.6913424e-09 9.7392396e-09 6.8065895e-09 6.528198e-09 -409.86802 0 1364961 -409.86802 -409.86802 -4.5263017e-09 -3.3822297e-09 -6.3352146e-09 -3.8614609e-09 -409.86802 0 Loop time of 1.1981 on 1 procs for 591 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.867644758 -409.86801916 -409.86801916 Force two-norm initial, final = 0.296706 7.12659e-12 Force max component initial, final = 0.219588 5.4313e-12 Final line search alpha, max atom move = 1 5.4313e-12 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0788 | 1.0788 | 1.0788 | 0.0 | 90.05 Neigh | 0.015753 | 0.015753 | 0.015753 | 0.0 | 1.31 Comm | 0.037476 | 0.037476 | 0.037476 | 0.0 | 3.13 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.06 Other | | 0.0652 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22792 ave 22792 max 22792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22792 Ave neighs/atom = 196.483 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 : 1364961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364961 -409.90332 -409.90332 -31.388313 300.36142 -30.11813 -364.40823 -409.90332 0 1365000 -409.90407 -409.90407 7.6000965 -0.61784548 1.5597848 21.85835 -409.90407 0 1365100 -409.9041 -409.9041 0.13142974 -1.2501617 2.1695898 -0.52513893 -409.9041 0 1365200 -409.9041 -409.9041 0.93859241 -0.21975149 2.1581446 0.87738415 -409.9041 0 1365300 -409.9041 -409.9041 0.050064676 0.057307649 0.070107212 0.022779168 -409.9041 0 1365400 -409.9041 -409.9041 0.00096503044 0.0061244915 -0.0029011079 -0.00032829226 -409.9041 0 1365500 -409.9041 -409.9041 6.2934883e-06 -1.0155095e-05 -1.5784567e-05 4.4820127e-05 -409.9041 0 1365576 -409.9041 -409.9041 4.9268318e-08 -1.7841241e-07 5.4657756e-07 -2.203602e-07 -409.9041 0 Loop time of 1.28938 on 1 procs for 615 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.903318468 -409.904098811 -409.904098811 Force two-norm initial, final = 0.420778 6.03669e-10 Force max component initial, final = 0.312395 4.68571e-10 Final line search alpha, max atom move = 1 4.68571e-10 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0397 | 1.0397 | 1.0397 | 0.0 | 80.63 Neigh | 0.075836 | 0.075836 | 0.075836 | 0.0 | 5.88 Comm | 0.039097 | 0.039097 | 0.039097 | 0.0 | 3.03 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.05 Other | | 0.1339 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22832 ave 22832 max 22832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22832 Ave neighs/atom = 196.828 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 : 1365576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365576 -409.9498 -409.9498 -41.526557 371.60183 -26.00668 -470.17483 -409.9498 0 1365600 -409.951 -409.951 -34.747308 21.809991 -33.345898 -92.706016 -409.951 0 1365700 -409.95109 -409.95109 -1.9370948 -4.0221646 -0.35691653 -1.4322031 -409.95109 0 1365800 -409.9511 -409.9511 -1.2850579 -1.1493182 -2.683327 -0.022528579 -409.9511 0 1365900 -409.9511 -409.9511 -0.063582254 -0.14465645 -0.068851779 0.022761471 -409.9511 0 1366000 -409.9511 -409.9511 -0.0016501153 0.0020699566 -0.0047985584 -0.002221744 -409.9511 0 1366100 -409.9511 -409.9511 -8.1272524e-07 -1.1109317e-06 4.7223139e-06 -6.0495579e-06 -409.9511 0 1366200 -409.9511 -409.9511 -7.0811504e-08 -3.1617312e-07 -1.5417767e-07 2.5791629e-07 -409.9511 0 1366300 -409.9511 -409.9511 8.9154212e-09 5.6892156e-09 2.0977605e-08 7.9442519e-11 -409.9511 0 1366385 -409.9511 -409.9511 8.3511709e-10 -8.912234e-09 5.3859514e-10 1.087899e-08 -409.9511 0 Loop time of 1.16003 on 1 procs for 809 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.949800127 -409.951096662 -409.951096662 Force two-norm initial, final = 0.533722 1.26042e-11 Force max component initial, final = 0.403041 9.32708e-12 Final line search alpha, max atom move = 1 9.32708e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0083 | 1.0083 | 1.0083 | 0.0 | 86.92 Neigh | 0.038949 | 0.038949 | 0.038949 | 0.0 | 3.36 Comm | 0.028984 | 0.028984 | 0.028984 | 0.0 | 2.50 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.02 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.07 Other | | 0.08278 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22964 ave 22964 max 22964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22964 Ave neighs/atom = 197.966 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 : 1366385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366385 -410.00526 -410.00526 -68.33184 406.61346 -25.98905 -585.61993 -410.00526 0 1366400 -410.00695 -410.00695 -52.54498 -104.53332 18.746401 -71.848019 -410.00695 0 1366500 -410.00718 -410.00718 -6.5022469 -5.9414652 -12.442786 -1.1224896 -410.00718 0 1366600 -410.00718 -410.00718 -0.39363563 -0.79627473 -0.098655245 -0.28597691 -410.00718 0 1366700 -410.00718 -410.00718 0.17268613 -0.05499595 0.0080179962 0.56503636 -410.00718 0 1366800 -410.00718 -410.00718 0.055018487 0.17243135 -0.0054342403 -0.001941646 -410.00718 0 1366900 -410.00718 -410.00718 0.0017191558 -0.0023984803 0.0036025176 0.0039534301 -410.00718 0 1367000 -410.00718 -410.00718 0.00066289063 0.0010658871 7.1455608e-05 0.00085132917 -410.00718 0 1367100 -410.00718 -410.00718 -0.00012449294 -0.00013891039 -0.000108055 -0.00012651343 -410.00718 0 1367200 -410.00718 -410.00718 -5.8901162e-10 -3.334946e-08 -3.8033154e-08 6.9615579e-08 -410.00718 0 1367260 -410.00718 -410.00718 2.3599248e-10 -1.5153216e-09 2.529206e-09 -3.0590697e-10 -410.00718 0 Loop time of 1.21843 on 1 procs for 875 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.00526464 -410.007181109 -410.007181109 Force two-norm initial, final = 0.634957 3.28043e-12 Force max component initial, final = 0.501966 2.16792e-12 Final line search alpha, max atom move = 1 2.16792e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0428 | 1.0428 | 1.0428 | 0.0 | 85.59 Neigh | 0.024501 | 0.024501 | 0.024501 | 0.0 | 2.01 Comm | 0.049249 | 0.049249 | 0.049249 | 0.0 | 4.04 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00092983 | 0.00092983 | 0.00092983 | 0.0 | 0.08 Other | | 0.1007 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22972 ave 22972 max 22972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22972 Ave neighs/atom = 198.034 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 : 1367260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367260 -410.06682 -410.06682 -127.54353 359.86964 -50.534323 -691.9659 -410.06682 0 1367300 -410.06933 -410.06933 -55.196901 -26.548531 -10.761216 -128.28096 -410.06933 0 1367400 -410.06938 -410.06938 1.0097494 1.1245259 1.9673579 -0.062635779 -410.06938 0 1367500 -410.06939 -410.06939 -1.6408901 -2.7848515 5.205975 -7.3437938 -410.06939 0 1367600 -410.06939 -410.06939 0.16058797 -0.0039233321 0.18589185 0.2997954 -410.06939 0 1367700 -410.06939 -410.06939 -0.011264583 -0.0052116285 -0.013676184 -0.014905936 -410.06939 0 1367800 -410.06939 -410.06939 -0.00041619914 0.00028370984 -0.0010133293 -0.000518978 -410.06939 0 1367900 -410.06939 -410.06939 -0.0023158378 -0.0038816144 -0.0020359001 -0.0010299989 -410.06939 0 1367972 -410.06939 -410.06939 1.2676932e-05 -1.3079621e-05 8.49403e-05 -3.3829883e-05 -410.06939 0 Loop time of 1.19545 on 1 procs for 712 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.066816666 -410.069385742 -410.069385742 Force two-norm initial, final = 0.697831 1.28732e-07 Force max component initial, final = 0.593064 7.2797e-08 Final line search alpha, max atom move = 1 7.2797e-08 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97478 | 0.97478 | 0.97478 | 0.0 | 81.54 Neigh | 0.027603 | 0.027603 | 0.027603 | 0.0 | 2.31 Comm | 0.066547 | 0.066547 | 0.066547 | 0.0 | 5.57 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.06 Other | | 0.1257 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22764 ave 22764 max 22764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22764 Ave neighs/atom = 196.241 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 : 1367972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367972 -410.13119 -410.13119 -177.01531 303.54552 -67.729238 -766.86221 -410.13119 0 1368000 -410.1341 -410.1341 -41.389892 9.9834183 -53.559091 -80.594003 -410.1341 0 1368100 -410.13429 -410.13429 1.5463349 3.2994227 1.5511878 -0.21160586 -410.13429 0 1368200 -410.13429 -410.13429 1.4278972 4.6430636 0.40373364 -0.76310556 -410.13429 0 1368300 -410.13429 -410.13429 -0.063223316 -0.016572696 0.0022307372 -0.17532799 -410.13429 0 1368400 -410.13429 -410.13429 -0.0082343644 0.015263338 -0.085670386 0.045703955 -410.13429 0 1368500 -410.13429 -410.13429 -0.044451224 -0.051944986 -0.035269991 -0.046138695 -410.13429 0 1368600 -410.13429 -410.13429 -0.020205832 -0.022052099 -0.048672974 0.010107577 -410.13429 0 1368700 -410.13429 -410.13429 0.036853804 0.042598565 0.028434314 0.039528533 -410.13429 0 1368800 -410.13429 -410.13429 0.00016316958 0.00082706515 3.6520924e-05 -0.00037407734 -410.13429 0 1368900 -410.13429 -410.13429 2.8035109e-05 1.826498e-05 3.6709845e-05 2.9130502e-05 -410.13429 0 1369000 -410.13429 -410.13429 5.4955929e-07 7.0405361e-07 5.5070844e-07 3.9391582e-07 -410.13429 0 1369100 -410.13429 -410.13429 1.2079775e-08 2.9890726e-08 -8.0108462e-09 1.4359444e-08 -410.13429 0 1369200 -410.13429 -410.13429 1.5921212e-09 -1.8250015e-10 2.6622319e-09 2.2966318e-09 -410.13429 0 1369300 -410.13429 -410.13429 1.2763731e-10 -1.0275395e-10 3.9886263e-10 8.6803239e-11 -410.13429 0 1369306 -410.13429 -410.13429 2.322678e-10 -4.2941019e-09 2.5589569e-09 2.4319485e-09 -410.13429 0 Loop time of 1.83647 on 1 procs for 1334 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.131189018 -410.134287492 -410.134287492 Force two-norm initial, final = 0.739826 4.95876e-12 Force max component initial, final = 0.657162 3.67814e-12 Final line search alpha, max atom move = 1 3.67814e-12 Iterations, force evaluations = 1334 2668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5779 | 1.5779 | 1.5779 | 0.0 | 85.92 Neigh | 0.070307 | 0.070307 | 0.070307 | 0.0 | 3.83 Comm | 0.044295 | 0.044295 | 0.044295 | 0.0 | 2.41 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.02 Modify | 0.0014036 | 0.0014036 | 0.0014036 | 0.0 | 0.08 Other | | 0.1423 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22753 ave 22753 max 22753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22753 Ave neighs/atom = 196.147 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 : 1369306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369306 -410.1962 -410.1962 -206.51815 258.09279 -87.871842 -789.7754 -410.1962 0 1369400 -410.19943 -410.19943 -30.074237 -38.502927 -33.200207 -18.519578 -410.19943 0 1369500 -410.19945 -410.19945 9.3797076 8.0272969 6.9372245 13.174601 -410.19945 0 1369600 -410.19945 -410.19945 -0.63360368 -1.0667157 -1.729921 0.8958256 -410.19945 0 1369700 -410.19945 -410.19945 -0.14148129 -0.072411482 -0.39372805 0.041695654 -410.19945 0 1369800 -410.19945 -410.19945 0.13757597 0.13975497 0.06571273 0.20726022 -410.19945 0 1369900 -410.19945 -410.19945 0.0047182595 0.023576554 -0.0076956287 -0.0017261471 -410.19945 0 1370000 -410.19945 -410.19945 0.0014589937 0.0017634586 0.00054991575 0.0020636069 -410.19945 0 1370100 -410.19945 -410.19945 -3.3237746e-08 -4.440453e-07 3.1748567e-07 2.6846391e-08 -410.19945 0 1370200 -410.19945 -410.19945 -6.3909877e-09 -4.1005539e-09 -2.1541329e-09 -1.2918276e-08 -410.19945 0 1370300 -410.19945 -410.19945 -6.0590393e-10 5.3787342e-10 2.7227231e-09 -5.0783083e-09 -410.19945 0 1370400 -410.19945 -410.19945 -4.6687911e-09 -2.5746838e-09 -4.9648436e-09 -6.466846e-09 -410.19945 0 1370413 -410.19945 -410.19945 5.6896149e-10 3.9324701e-10 -1.2476386e-10 1.4384013e-09 -410.19945 0 Loop time of 2.33969 on 1 procs for 1107 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.196199655 -410.199451731 -410.199451731 Force two-norm initial, final = 0.746987 1.86302e-12 Force max component initial, final = 0.67667 1.23259e-12 Final line search alpha, max atom move = 1 1.23259e-12 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9171 | 1.9171 | 1.9171 | 0.0 | 81.94 Neigh | 0.10823 | 0.10823 | 0.10823 | 0.0 | 4.63 Comm | 0.071738 | 0.071738 | 0.071738 | 0.0 | 3.07 Output | 0.01595 | 0.01595 | 0.01595 | 0.0 | 0.68 Modify | 0.0012138 | 0.0012138 | 0.0012138 | 0.0 | 0.05 Other | | 0.2255 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22768 ave 22768 max 22768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22768 Ave neighs/atom = 196.276 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 : 1370413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370413 -410.25794 -410.25794 -206.4614 166.45648 -59.955534 -725.88514 -410.25794 0 1370500 -410.26073 -410.26073 -27.726075 -45.60424 -39.599417 2.0254327 -410.26073 0 1370600 -410.26074 -410.26074 -0.68311872 -0.59249417 0.87869717 -2.3355592 -410.26074 0 1370700 -410.26074 -410.26074 0.98125435 1.1428583 0.83402614 0.96687865 -410.26074 0 1370800 -410.26074 -410.26074 0.026268078 0.043594296 -0.15428135 0.18949129 -410.26074 0 1370900 -410.26074 -410.26074 0.0041618844 0.0012881596 0.0092398533 0.0019576402 -410.26074 0 1371000 -410.26074 -410.26074 0.0028985664 -0.0068260635 0.011595911 0.0039258517 -410.26074 0 1371100 -410.26074 -410.26074 0.005391951 0.0034122765 -0.0011561483 0.013919725 -410.26074 0 1371200 -410.26074 -410.26074 9.3969243e-05 0.00024956499 5.3877854e-06 2.6954954e-05 -410.26074 0 1371300 -410.26074 -410.26074 2.681543e-08 1.601244e-08 2.7222778e-08 3.7211072e-08 -410.26074 0 1371400 -410.26074 -410.26074 2.0790048e-08 2.2892787e-08 7.7843303e-09 3.1693025e-08 -410.26074 0 1371445 -410.26074 -410.26074 -8.4430421e-09 2.4076839e-10 -6.7458233e-09 -1.8824071e-08 -410.26074 0 Loop time of 2.2035 on 1 procs for 1032 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.257942067 -410.260738115 -410.260738115 Force two-norm initial, final = 0.670323 1.74565e-11 Force max component initial, final = 0.621794 1.61267e-11 Final line search alpha, max atom move = 1 1.61267e-11 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8812 | 1.8812 | 1.8812 | 0.0 | 85.37 Neigh | 0.10345 | 0.10345 | 0.10345 | 0.0 | 4.69 Comm | 0.038695 | 0.038695 | 0.038695 | 0.0 | 1.76 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.01 Modify | 0.0012221 | 0.0012221 | 0.0012221 | 0.0 | 0.06 Other | | 0.1787 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 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 : 1371445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371445 -410.31009 -410.31009 -199.2059 80.673051 -33.326241 -644.96451 -410.31009 0 1371500 -410.31206 -410.31206 22.183567 -9.0238405 65.608019 9.9665212 -410.31206 0 1371600 -410.31211 -410.31211 0.5950113 0.33581626 1.3888914 0.060326257 -410.31211 0 1371700 -410.31211 -410.31211 0.48785286 0.40353238 0.4305012 0.629525 -410.31211 0 1371800 -410.31211 -410.31211 -0.065854876 -0.27784722 -0.010056862 0.090339458 -410.31211 0 1371900 -410.31211 -410.31211 -0.16768492 -0.48002119 0.14274574 -0.1657793 -410.31211 0 1372000 -410.31211 -410.31211 -0.01603794 -0.025355771 -0.026228046 0.0034699961 -410.31211 0 1372100 -410.31211 -410.31211 -0.028842824 0.031482028 -0.0606191 -0.057391401 -410.31211 0 1372200 -410.31211 -410.31211 -3.4232796e-05 -0.0024917594 0.0028191543 -0.00043009325 -410.31211 0 1372300 -410.31211 -410.31211 2.8874453e-06 2.2649112e-05 -4.5702174e-05 3.1715398e-05 -410.31211 0 1372400 -410.31211 -410.31211 -1.5596898e-05 -6.0207666e-05 -4.5585779e-05 5.9002751e-05 -410.31211 0 1372500 -410.31211 -410.31211 -6.1393438e-08 -2.6021037e-06 -9.4918362e-07 3.367107e-06 -410.31211 0 1372600 -410.31211 -410.31211 -7.3713746e-09 7.0228111e-09 -1.8840498e-08 -1.0296437e-08 -410.31211 0 1372626 -410.31211 -410.31211 -6.6387255e-09 5.3948417e-09 -1.488312e-08 -1.0427898e-08 -410.31211 0 Loop time of 2.57482 on 1 procs for 1181 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.310091756 -410.312111926 -410.312111926 Force two-norm initial, final = 0.582087 1.64784e-11 Force max component initial, final = 0.552361 1.27443e-11 Final line search alpha, max atom move = 1 1.27443e-11 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1873 | 2.1873 | 2.1873 | 0.0 | 84.95 Neigh | 0.021373 | 0.021373 | 0.021373 | 0.0 | 0.83 Comm | 0.091506 | 0.091506 | 0.091506 | 0.0 | 3.55 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.01 Modify | 0.0014007 | 0.0014007 | 0.0014007 | 0.0 | 0.05 Other | | 0.2729 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22792 ave 22792 max 22792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22792 Ave neighs/atom = 196.483 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 : 1372626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372626 -410.34617 -410.34617 -179.8387 -16.989061 -14.11306 -508.41399 -410.34617 0 1372700 -410.34724 -410.34724 -4.626002 -7.9402672 -0.78750595 -5.150233 -410.34724 0 1372800 -410.34725 -410.34725 0.98439431 -1.3241921 1.7218196 2.5555554 -410.34725 0 1372900 -410.34725 -410.34725 0.083123588 0.042805934 0.10887871 0.097686123 -410.34725 0 1373000 -410.34725 -410.34725 -0.062412215 0.052838684 -0.16664788 -0.073427453 -410.34725 0 1373100 -410.34725 -410.34725 -0.0053093719 -0.0017466995 -0.0083904416 -0.0057909746 -410.34725 0 1373200 -410.34725 -410.34725 -0.0010054747 -0.00033807505 -0.0013974863 -0.0012808628 -410.34725 0 1373300 -410.34725 -410.34725 -5.8311679e-05 5.6530717e-05 -0.00012341135 -0.00010805441 -410.34725 0 1373400 -410.34725 -410.34725 -5.1117726e-05 -0.00014142398 3.6106971e-05 -4.8036166e-05 -410.34725 0 1373500 -410.34725 -410.34725 -4.2421023e-08 -3.9657409e-08 -1.4133031e-08 -7.347263e-08 -410.34725 0 1373600 -410.34725 -410.34725 -1.9383849e-09 -3.6673271e-09 -3.1866423e-09 1.0388148e-09 -410.34725 0 1373663 -410.34725 -410.34725 1.2001401e-08 5.0083695e-08 -2.7229372e-08 1.314988e-08 -410.34725 0 Loop time of 2.05155 on 1 procs for 1037 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.346169168 -410.347253612 -410.347253612 Force two-norm initial, final = 0.451658 5.03553e-11 Force max component initial, final = 0.435339 4.28758e-11 Final line search alpha, max atom move = 1 4.28758e-11 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8178 | 1.8178 | 1.8178 | 0.0 | 88.61 Neigh | 0.047713 | 0.047713 | 0.047713 | 0.0 | 2.33 Comm | 0.050857 | 0.050857 | 0.050857 | 0.0 | 2.48 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.0011106 | 0.0011106 | 0.0011106 | 0.0 | 0.05 Other | | 0.1338 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 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 : 1373663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373663 -410.36204 -410.36204 -120.69127 -114.27768 7.9841175 -255.78025 -410.36204 0 1373700 -410.36227 -410.36227 -6.6893143 13.286768 -11.57428 -21.78043 -410.36227 0 1373800 -410.36229 -410.36229 -0.28321628 3.4775601 1.987069 -6.314278 -410.36229 0 1373900 -410.36229 -410.36229 0.31540837 -0.38398645 2.3417001 -1.0114885 -410.36229 0 1374000 -410.36229 -410.36229 0.0025181525 0.01552812 -0.0051186726 -0.00285499 -410.36229 0 1374074 -410.36229 -410.36229 0.0062818403 0.021505287 -2.9818858e-05 -0.0026299476 -410.36229 0 Loop time of 0.953341 on 1 procs for 411 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.362039737 -410.362294484 -410.362294484 Force two-norm initial, final = 0.246194 2.27389e-05 Force max component initial, final = 0.218984 1.84105e-05 Final line search alpha, max atom move = 1 1.84105e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77843 | 0.77843 | 0.77843 | 0.0 | 81.65 Neigh | 0.029552 | 0.029552 | 0.029552 | 0.0 | 3.10 Comm | 0.043581 | 0.043581 | 0.043581 | 0.0 | 4.57 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.05 Other | | 0.1012 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 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 : 1374074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374074 -410.35505 -410.35505 -37.61555 -207.06771 54.221728 39.999334 -410.35505 0 1374100 -410.35513 -410.35513 4.8594214 0.74645013 -1.2960659 15.12788 -410.35513 0 1374200 -410.35513 -410.35513 1.9377211 4.0599985 1.6622016 0.090963247 -410.35513 0 1374300 -410.35513 -410.35513 0.057929487 -0.68940325 1.0549109 -0.19171919 -410.35513 0 1374400 -410.35513 -410.35513 -0.065179841 -0.24718084 -0.048702554 0.10034387 -410.35513 0 1374497 -410.35513 -410.35513 0.00032032103 0.0070716338 -0.0046446516 -0.0014660191 -410.35513 0 Loop time of 0.669812 on 1 procs for 423 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.355047809 -410.355129667 -410.355129667 Force two-norm initial, final = 0.189624 9.40878e-06 Force max component initial, final = 0.177264 6.0545e-06 Final line search alpha, max atom move = 1 6.0545e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59454 | 0.59454 | 0.59454 | 0.0 | 88.76 Neigh | 0.0044198 | 0.0044198 | 0.0044198 | 0.0 | 0.66 Comm | 0.01402 | 0.01402 | 0.01402 | 0.0 | 2.09 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.01 Modify | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.07 Other | | 0.05629 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22808 ave 22808 max 22808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22808 Ave neighs/atom = 196.621 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374497 -410.32557 -410.32557 65.668717 -237.76773 104.7845 329.98939 -410.32557 0 1374500 -410.32569 -410.32569 -97.783298 124.3031 -469.63936 51.986361 -410.32569 0 1374600 -410.32624 -410.32624 -3.659684 -4.5727971 -4.7077126 -1.6985424 -410.32624 0 1374700 -410.32624 -410.32624 -0.27954936 -1.0982622 -0.036413549 0.29602764 -410.32624 0 1374800 -410.32624 -410.32624 -0.153401 -0.15833768 -0.158235 -0.14363034 -410.32624 0 1374900 -410.32624 -410.32624 -0.10166095 -0.19602884 -0.11729143 0.008337405 -410.32624 0 1375000 -410.32624 -410.32624 0.010152398 -0.0016963332 0.0036176081 0.028535919 -410.32624 0 1375060 -410.32624 -410.32624 0.014541852 0.028511857 0.023753459 -0.00863976 -410.32624 0 Loop time of 1.29559 on 1 procs for 563 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.325566167 -410.326238918 -410.326238918 Force two-norm initial, final = 0.374298 3.92261e-05 Force max component initial, final = 0.282487 2.4414e-05 Final line search alpha, max atom move = 1 2.4414e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1347 | 1.1347 | 1.1347 | 0.0 | 87.58 Neigh | 0.013572 | 0.013572 | 0.013572 | 0.0 | 1.05 Comm | 0.044451 | 0.044451 | 0.044451 | 0.0 | 3.43 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.05 Other | | 0.1021 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22808 ave 22808 max 22808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22808 Ave neighs/atom = 196.621 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 : 1375060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375060 -410.2787 -410.2787 165.88114 -228.74635 151.53656 574.85321 -410.2787 0 1375100 -410.28032 -410.28032 -65.105426 30.712672 -64.161424 -161.86753 -410.28032 0 1375200 -410.2804 -410.2804 0.11027316 0.9632266 -2.09564 1.4632329 -410.2804 0 1375300 -410.2804 -410.2804 0.47556239 1.6791099 -0.85017809 0.59775535 -410.2804 0 1375400 -410.2804 -410.2804 -0.38383885 -0.87691244 -0.059661302 -0.2149428 -410.2804 0 1375500 -410.2804 -410.2804 0.016026551 0.017692198 0.010677335 0.019710121 -410.2804 0 1375600 -410.2804 -410.2804 0.033050658 0.035167777 0.02141664 0.042567557 -410.2804 0 1375700 -410.2804 -410.2804 0.0011060392 0.00016031118 -0.00062818967 0.0037859962 -410.2804 0 1375725 -410.2804 -410.2804 0.00025267243 -3.4213997e-05 0.0013862099 -0.00059397862 -410.2804 0 Loop time of 1.72362 on 1 procs for 665 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.278701451 -410.28040023 -410.28040023 Force two-norm initial, final = 0.569818 1.81786e-06 Force max component initial, final = 0.492131 1.18672e-06 Final line search alpha, max atom move = 1 1.18672e-06 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4294 | 1.4294 | 1.4294 | 0.0 | 82.93 Neigh | 0.10609 | 0.10609 | 0.10609 | 0.0 | 6.16 Comm | 0.057887 | 0.057887 | 0.057887 | 0.0 | 3.36 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.05 Other | | 0.1292 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22712 ave 22712 max 22712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22712 Ave neighs/atom = 195.793 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1375725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375725 -410.22142 -410.22142 216.51682 -274.78856 185.66523 738.67378 -410.22142 0 1375800 -410.22394 -410.22394 18.615975 0.39466214 -19.456776 74.910039 -410.22394 0 1375900 -410.22401 -410.22401 7.6109248 0.29259416 -10.019793 32.559973 -410.22401 0 1376000 -410.22403 -410.22403 9.9017179 2.4199912 -6.8159564 34.101119 -410.22403 0 1376100 -410.22403 -410.22403 1.5274627 0.87936067 0.24014035 3.4628872 -410.22403 0 1376200 -410.22403 -410.22403 1.8041685 1.1192783 0.51604275 3.7771846 -410.22403 0 1376300 -410.22403 -410.22403 0.81049194 0.4974352 0.21541324 1.7186274 -410.22403 0 1376400 -410.22403 -410.22403 0.45321372 0.21190273 -0.046459271 1.1941977 -410.22403 0 1376500 -410.22403 -410.22403 -0.17518086 -0.21148133 -0.31088328 -0.0031779751 -410.22403 0 1376600 -410.22403 -410.22403 -0.0070878231 -0.007164023 -0.013295837 -0.00080360928 -410.22403 0 1376700 -410.22403 -410.22403 -0.00090316006 0.00201884 -0.0033328395 -0.0013954807 -410.22403 0 1376800 -410.22403 -410.22403 -0.0018045227 -0.0041587455 -0.0010281296 -0.00022669303 -410.22403 0 1376887 -410.22403 -410.22403 -6.3139415e-06 -6.6124622e-05 1.7243373e-05 2.9939424e-05 -410.22403 0 Loop time of 3.2678 on 1 procs for 1162 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.221423135 -410.224034941 -410.224034941 Force two-norm initial, final = 0.722686 1.38829e-07 Force max component initial, final = 0.632461 5.66431e-08 Final line search alpha, max atom move = 1 5.66431e-08 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4188 | 2.4188 | 2.4188 | 0.0 | 74.02 Neigh | 0.46585 | 0.46585 | 0.46585 | 0.0 | 14.26 Comm | 0.12615 | 0.12615 | 0.12615 | 0.0 | 3.86 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.01 Modify | 0.0013473 | 0.0013473 | 0.0013473 | 0.0 | 0.04 Other | | 0.2554 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22648 ave 22648 max 22648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22648 Ave neighs/atom = 195.241 Neighbor list builds = 512 Dangerous builds = 477 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376887 -410.15943 -410.15943 226.87054 -317.63951 177.35864 820.89248 -410.15943 0 1376900 -410.16208 -410.16208 -27.318921 -22.983108 -19.560035 -39.41362 -410.16208 0 1377000 -410.16246 -410.16246 -17.48494 -10.95784 4.473163 -45.970144 -410.16246 0 1377100 -410.16249 -410.16249 -7.4219192 -4.4807953 -0.74810764 -17.036855 -410.16249 0 1377200 -410.1625 -410.1625 -4.6798252 -3.0800565 -0.94596746 -10.013452 -410.1625 0 1377300 -410.1625 -410.1625 -0.93396686 -0.58834613 -0.060839284 -2.1527152 -410.1625 0 1377400 -410.1625 -410.1625 -1.4376624 -1.0146756 -0.48481709 -2.8134944 -410.1625 0 1377500 -410.1625 -410.1625 -0.77717699 -0.53309613 -0.20411022 -1.5943246 -410.1625 0 1377600 -410.1625 -410.1625 0.15280003 0.1002931 0.022486538 0.33562044 -410.1625 0 1377700 -410.1625 -410.1625 0.14369534 0.11057355 0.082275839 0.23823664 -410.1625 0 1377800 -410.1625 -410.1625 0.002306354 0.016012312 0.014882585 -0.023975835 -410.1625 0 1377900 -410.1625 -410.1625 9.0612205e-05 5.7573209e-05 0.00047185011 -0.00025758671 -410.1625 0 1378000 -410.1625 -410.1625 -1.4755425e-05 -1.348669e-05 -2.2535259e-05 -8.2443271e-06 -410.1625 0 1378100 -410.1625 -410.1625 7.6563761e-08 7.524826e-08 7.8702139e-08 7.5740883e-08 -410.1625 0 1378200 -410.1625 -410.1625 1.0806084e-08 -3.5180946e-08 9.191727e-08 -2.4318073e-08 -410.1625 0 1378245 -410.1625 -410.1625 -2.4159885e-09 -7.0011582e-10 -1.4925151e-08 8.3773014e-09 -410.1625 0 Loop time of 3.24216 on 1 procs for 1358 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.159428893 -410.16250379 -410.16250379 Force two-norm initial, final = 0.799782 2.16168e-11 Force max component initial, final = 0.70298 1.2782e-11 Final line search alpha, max atom move = 1 1.2782e-11 Iterations, force evaluations = 1358 2716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5172 | 2.5172 | 2.5172 | 0.0 | 77.64 Neigh | 0.31005 | 0.31005 | 0.31005 | 0.0 | 9.56 Comm | 0.14863 | 0.14863 | 0.14863 | 0.0 | 4.58 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.01 Modify | 0.0015275 | 0.0015275 | 0.0015275 | 0.0 | 0.05 Other | | 0.2645 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22856 ave 22856 max 22856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22856 Ave neighs/atom = 197.034 Neighbor list builds = 434 Dangerous builds = 393 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1378245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378245 -410.09819 -410.09819 250.83602 -279.38976 183.61121 848.2866 -410.09819 0 1378300 -410.10116 -410.10116 10.395634 13.076535 17.659694 0.45067297 -410.10116 0 1378400 -410.10128 -410.10128 17.011673 19.590786 27.889138 3.5550964 -410.10128 0 1378500 -410.1013 -410.1013 5.1645673 7.4267538 12.008573 -3.9416251 -410.1013 0 1378600 -410.1013 -410.1013 0.64053989 0.075194251 -0.66593279 2.5123582 -410.1013 0 1378700 -410.1013 -410.1013 0.6453942 0.33294819 0.010508189 1.5927262 -410.1013 0 1378800 -410.1013 -410.1013 0.90862941 0.49396658 0.077324131 2.1545975 -410.1013 0 1378900 -410.1013 -410.1013 0.15418936 0.081001541 0.0059793821 0.37558716 -410.1013 0 1379000 -410.1013 -410.1013 0.038461041 0.080375321 0.026032194 0.0089756082 -410.1013 0 1379062 -410.1013 -410.1013 -0.0041551778 -0.0065629375 -0.0035717764 -0.0023308196 -410.1013 0 Loop time of 1.93898 on 1 procs for 817 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.098187945 -410.101304904 -410.101304904 Force two-norm initial, final = 0.811458 1.48597e-05 Force max component initial, final = 0.726579 5.624e-06 Final line search alpha, max atom move = 1 5.624e-06 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4142 | 1.4142 | 1.4142 | 0.0 | 72.94 Neigh | 0.26195 | 0.26195 | 0.26195 | 0.0 | 13.51 Comm | 0.049125 | 0.049125 | 0.049125 | 0.0 | 2.53 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.001044 | 0.001044 | 0.001044 | 0.0 | 0.05 Other | | 0.2125 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22852 ave 22852 max 22852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22852 Ave neighs/atom = 197 Neighbor list builds = 391 Dangerous builds = 336 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379062 -410.04196 -410.04196 217.65452 -290.76142 135.59084 808.13415 -410.04196 0 1379100 -410.04453 -410.04453 125.9435 45.351512 196.45704 136.02197 -410.04453 0 1379200 -410.04463 -410.04463 -6.0608085 -2.5138086 0.67047413 -16.339091 -410.04463 0 1379300 -410.04464 -410.04464 -1.6053306 -1.0064269 -0.7515408 -3.0580242 -410.04464 0 1379400 -410.04464 -410.04464 -1.6051238 -0.74503821 -0.1349879 -3.9353453 -410.04464 0 1379500 -410.04464 -410.04464 0.44079367 0.59500134 0.7883292 -0.060949526 -410.04464 0 1379600 -410.04464 -410.04464 0.91784042 1.1975292 1.7064731 -0.15048106 -410.04464 0 1379700 -410.04464 -410.04464 0.29111633 0.36212996 0.50293408 0.0082849536 -410.04464 0 1379800 -410.04464 -410.04464 0.010750672 0.03838097 0.0097976436 -0.015926596 -410.04464 0 1379900 -410.04464 -410.04464 0.010417395 0.0087591093 0.079113966 -0.05662089 -410.04464 0 1380000 -410.04464 -410.04464 0.00049522181 0.0061716092 0.0013483907 -0.0060343345 -410.04464 0 1380100 -410.04464 -410.04464 -0.00022412489 0.0018483104 -0.0013086314 -0.0012120536 -410.04464 0 1380200 -410.04464 -410.04464 -9.9938353e-08 1.8920141e-06 -3.9957253e-07 -1.7922566e-06 -410.04464 0 1380300 -410.04464 -410.04464 2.1403393e-08 1.9256675e-08 4.0888292e-08 4.0652117e-09 -410.04464 0 1380370 -410.04464 -410.04464 -9.6196436e-10 -1.0379013e-10 2.8071585e-09 -5.5892615e-09 -410.04464 0 Loop time of 2.83896 on 1 procs for 1308 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.041963902 -410.044638037 -410.044638037 Force two-norm initial, final = 0.771664 5.47486e-12 Force max component initial, final = 0.692338 4.78772e-12 Final line search alpha, max atom move = 1 4.78772e-12 Iterations, force evaluations = 1308 2616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3134 | 2.3134 | 2.3134 | 0.0 | 81.49 Neigh | 0.18659 | 0.18659 | 0.18659 | 0.0 | 6.57 Comm | 0.087789 | 0.087789 | 0.087789 | 0.0 | 3.09 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.01 Modify | 0.0016618 | 0.0016618 | 0.0016618 | 0.0 | 0.06 Other | | 0.2492 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22860 ave 22860 max 22860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22860 Ave neighs/atom = 197.069 Neighbor list builds = 219 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380370 -409.9937 -409.9937 158.56521 -285.60808 83.651872 677.65184 -409.9937 0 1380400 -409.99543 -409.99543 -17.592926 -29.087164 17.949269 -41.640882 -409.99543 0 1380500 -409.99558 -409.99558 -5.651541 -1.3089362 2.1179774 -17.763664 -409.99558 0 1380600 -409.99559 -409.99559 -6.895099 -3.6031765 -2.2430114 -14.839109 -409.99559 0 1380700 -409.99559 -409.99559 -1.706505 -0.92990731 -0.49846345 -3.6911443 -409.99559 0 1380800 -409.99559 -409.99559 0.93907557 0.26700307 -0.19194142 2.7421651 -409.99559 0 1380900 -409.9956 -409.9956 0.43920501 0.10125204 -0.078746539 1.2951095 -409.9956 0 1381000 -409.9956 -409.9956 0.40979277 0.064703403 -0.18207316 1.3467481 -409.9956 0 1381100 -409.9956 -409.9956 -0.10687391 -0.10245259 -0.13498476 -0.083184386 -409.9956 0 1381200 -409.9956 -409.9956 0.69654009 0.42455644 0.63526199 1.0298018 -409.9956 0 1381300 -409.9956 -409.9956 0.021907889 0.025957315 0.026543705 0.013222647 -409.9956 0 1381361 -409.9956 -409.9956 0.0029849475 0.0011913099 0.0031252808 0.0046382518 -409.9956 0 Loop time of 2.63636 on 1 procs for 991 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.993702515 -409.995595246 -409.995595246 Force two-norm initial, final = 0.656851 6.4193e-06 Force max component initial, final = 0.580666 3.97387e-06 Final line search alpha, max atom move = 1 3.97387e-06 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0636 | 2.0636 | 2.0636 | 0.0 | 78.28 Neigh | 0.31889 | 0.31889 | 0.31889 | 0.0 | 12.10 Comm | 0.11622 | 0.11622 | 0.11622 | 0.0 | 4.41 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.0010924 | 0.0010924 | 0.0010924 | 0.0 | 0.04 Other | | 0.1363 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22860 ave 22860 max 22860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22860 Ave neighs/atom = 197.069 Neighbor list builds = 254 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381361 -409.95439 -409.95439 96.960144 -239.06756 29.186302 500.76169 -409.95439 0 1381400 -409.95545 -409.95545 -18.92843 -24.958702 -60.206373 28.379784 -409.95545 0 1381500 -409.9555 -409.9555 -19.130774 -22.568404 -30.47078 -4.3531374 -409.9555 0 1381600 -409.95551 -409.95551 -5.7197579 -8.0923121 -10.938326 1.8713642 -409.95551 0 1381700 -409.95551 -409.95551 -1.5398604 -2.0062253 -2.7551175 0.14176165 -409.95551 0 1381800 -409.95551 -409.95551 0.45815783 0.66263638 0.94451135 -0.23267424 -409.95551 0 1381900 -409.95551 -409.95551 0.37639649 0.46985963 0.63134601 0.027983842 -409.95551 0 1382000 -409.95551 -409.95551 0.43998969 0.5111176 0.66418874 0.14466273 -409.95551 0 1382100 -409.95551 -409.95551 0.11742656 0.091313595 0.091562471 0.16940363 -409.95551 0 1382200 -409.95551 -409.95551 0.00085023383 -0.0016664625 -0.0073897357 0.0116069 -409.95551 0 1382300 -409.95551 -409.95551 -0.00021055966 -0.0014372292 -0.00046579979 0.00127135 -409.95551 0 1382400 -409.95551 -409.95551 -0.00031999051 -0.00046707103 -0.00070468755 0.00021178704 -409.95551 0 1382500 -409.95551 -409.95551 1.0694749e-05 9.3540883e-06 8.343693e-06 1.4386466e-05 -409.95551 0 1382556 -409.95551 -409.95551 1.0681626e-05 1.065057e-05 1.8611207e-05 2.7831009e-06 -409.95551 0 Loop time of 2.52794 on 1 procs for 1195 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.954394038 -409.955511286 -409.955511286 Force two-norm initial, final = 0.494797 1.86165e-08 Force max component initial, final = 0.429153 1.59508e-08 Final line search alpha, max atom move = 1 1.59508e-08 Iterations, force evaluations = 1195 2390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8607 | 1.8607 | 1.8607 | 0.0 | 73.61 Neigh | 0.30363 | 0.30363 | 0.30363 | 0.0 | 12.01 Comm | 0.096694 | 0.096694 | 0.096694 | 0.0 | 3.83 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.01 Modify | 0.0012465 | 0.0012465 | 0.0012465 | 0.0 | 0.05 Other | | 0.2654 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22856 ave 22856 max 22856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22856 Ave neighs/atom = 197.034 Neighbor list builds = 284 Dangerous builds = 230 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382556 -409.92501 -409.92501 61.135937 -173.84636 6.0240401 351.23013 -409.92501 0 1382600 -409.92555 -409.92555 -34.975902 -53.7892 -53.350312 2.2118073 -409.92555 0 1382700 -409.92559 -409.92559 -15.804417 -16.229034 -25.21543 -5.9687869 -409.92559 0 1382800 -409.92559 -409.92559 -3.1539741 -4.4595405 -5.8759438 0.87356203 -409.92559 0 1382900 -409.92559 -409.92559 -1.1453705 -1.4256549 -2.0586959 0.048239448 -409.92559 0 1383000 -409.92559 -409.92559 -1.7179546 -2.1347783 -2.9764287 -0.042656845 -409.92559 0 1383100 -409.92559 -409.92559 -1.0730451 -1.394572 -1.9716843 0.14712113 -409.92559 0 1383200 -409.92559 -409.92559 -0.3932466 -0.47968848 -0.65492865 -0.045122682 -409.92559 0 1383300 -409.9256 -409.9256 0.074267804 0.096434526 0.061169276 0.065199608 -409.9256 0 1383400 -409.9256 -409.9256 0.13566336 0.13096584 0.1059911 0.17003312 -409.9256 0 1383500 -409.9256 -409.9256 -0.018343085 -0.027507526 -0.0089782067 -0.018543522 -409.9256 0 1383600 -409.9256 -409.9256 0.00055166748 0.0003720286 0.00087293064 0.00041004321 -409.9256 0 1383700 -409.9256 -409.9256 -1.504348e-06 -2.2396581e-06 -9.2492589e-07 -1.3484599e-06 -409.9256 0 1383743 -409.9256 -409.9256 -6.6432186e-09 -2.148595e-08 1.1512766e-07 -1.1357137e-07 -409.9256 0 Loop time of 1.74273 on 1 procs for 1187 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.925010487 -409.925595005 -409.925595005 Force two-norm initial, final = 0.349764 1.40778e-10 Force max component initial, final = 0.301034 9.86787e-11 Final line search alpha, max atom move = 1 9.86787e-11 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3591 | 1.3591 | 1.3591 | 0.0 | 77.99 Neigh | 0.17747 | 0.17747 | 0.17747 | 0.0 | 10.18 Comm | 0.089017 | 0.089017 | 0.089017 | 0.0 | 5.11 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.01 Modify | 0.0012362 | 0.0012362 | 0.0012362 | 0.0 | 0.07 Other | | 0.1156 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22844 ave 22844 max 22844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22844 Ave neighs/atom = 196.931 Neighbor list builds = 220 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383743 -409.90686 -409.90686 22.373814 -104.74859 -18.533992 190.40403 -409.90686 0 1383800 -409.90705 -409.90705 10.0593 13.346282 17.341728 -0.51010888 -409.90705 0 1383900 -409.90705 -409.90705 4.6592072 6.6698586 10.190107 -2.882344 -409.90705 0 1384000 -409.90705 -409.90705 2.1909935 2.871766 4.3191146 -0.61790025 -409.90705 0 1384100 -409.90706 -409.90706 -0.048012254 -0.06602986 -0.13461085 0.056603948 -409.90706 0 1384200 -409.90706 -409.90706 -0.24083379 -0.12857185 -0.052869368 -0.54106015 -409.90706 0 1384300 -409.90706 -409.90706 -0.19839186 -0.096818449 -0.021742046 -0.47661507 -409.90706 0 1384400 -409.90706 -409.90706 -0.13738977 -0.11125474 -0.11455297 -0.18636159 -409.90706 0 1384500 -409.90706 -409.90706 0.015958993 0.0010603221 0.032160214 0.014656444 -409.90706 0 1384600 -409.90706 -409.90706 0.0030960025 0.0053108194 0.003013102 0.00096408626 -409.90706 0 1384700 -409.90706 -409.90706 0.0053020914 0.00070755868 0.0098144924 0.0053842231 -409.90706 0 1384794 -409.90706 -409.90706 0.0035866449 0.0080556725 0.0021801591 0.00052410308 -409.90706 0 Loop time of 1.61343 on 1 procs for 1051 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.906861592 -409.907055217 -409.907055217 Force two-norm initial, final = 0.195586 9.0135e-06 Force max component initial, final = 0.163203 6.90545e-06 Final line search alpha, max atom move = 1 6.90545e-06 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3843 | 1.3843 | 1.3843 | 0.0 | 85.80 Neigh | 0.065148 | 0.065148 | 0.065148 | 0.0 | 4.04 Comm | 0.049332 | 0.049332 | 0.049332 | 0.0 | 3.06 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.0010166 | 0.0010166 | 0.0010166 | 0.0 | 0.06 Other | | 0.1135 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22832 ave 22832 max 22832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22832 Ave neighs/atom = 196.828 Neighbor list builds = 136 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 : 1384794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384794 -409.90057 -409.90057 10.261229 -12.476422 -21.679389 64.939499 -409.90057 0 1384800 -409.90059 -409.90059 18.925646 44.269505 4.2487907 8.2586438 -409.90059 0 1384900 -409.90059 -409.90059 -2.2353362 -1.1120922 -0.25688839 -5.3370279 -409.90059 0 1385000 -409.90059 -409.90059 -0.49706713 -0.2554831 -0.0091343953 -1.2265839 -409.90059 0 1385100 -409.90059 -409.90059 -0.73128162 -0.36728205 -0.094215694 -1.7323471 -409.90059 0 1385200 -409.90059 -409.90059 0.10304695 0.12980397 0.20049568 -0.021158804 -409.90059 0 1385300 -409.90059 -409.90059 0.081706999 0.14701935 0.26490587 -0.16680422 -409.90059 0 1385400 -409.90059 -409.90059 0.0046903142 0.01855128 0.039797845 -0.044278183 -409.90059 0 1385500 -409.90059 -409.90059 -9.001322e-05 0.0015099296 0.0021632668 -0.0039432361 -409.90059 0 1385600 -409.90059 -409.90059 -0.00086381369 -0.0014932539 -0.0015084539 0.00041026674 -409.90059 0 1385700 -409.90059 -409.90059 0.0036865706 0.0027032947 0.004648224 0.0037081932 -409.90059 0 1385702 -409.90059 -409.90059 -0.00016540362 0.006143343 -0.0033157653 -0.0033237885 -409.90059 0 Loop time of 1.42748 on 1 procs for 908 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.900567058 -409.900592936 -409.900592936 Force two-norm initial, final = 0.0632377 7.05402e-06 Force max component initial, final = 0.0556641 5.26596e-06 Final line search alpha, max atom move = 1 5.26596e-06 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2411 | 1.2411 | 1.2411 | 0.0 | 86.94 Neigh | 0.010411 | 0.010411 | 0.010411 | 0.0 | 0.73 Comm | 0.046119 | 0.046119 | 0.046119 | 0.0 | 3.23 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.02 Modify | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.07 Other | | 0.1287 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22832 ave 22832 max 22832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22832 Ave neighs/atom = 196.828 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385702 -409.90633 -409.90633 -1.4168264 80.237501 -24.709904 -59.778076 -409.90633 0 1385800 -409.90636 -409.90636 -2.2874316 -1.267745 -0.72776993 -4.8667798 -409.90636 0 1385900 -409.90636 -409.90636 -0.49546325 -0.25511958 0.02517752 -1.2564477 -409.90636 0 1386000 -409.90636 -409.90636 -0.22349 -0.10997225 -0.0079314011 -0.55256634 -409.90636 0 1386100 -409.90636 -409.90636 0.37786268 0.45227427 0.70859373 -0.027279946 -409.90636 0 1386200 -409.90636 -409.90636 -0.035453336 -0.022407172 -0.012730387 -0.071222449 -409.90636 0 1386300 -409.90636 -409.90636 -0.0057623457 0.025151997 -0.0061431376 -0.036295897 -409.90636 0 1386400 -409.90636 -409.90636 0.00058514823 0.0012047743 0.0041071496 -0.0035564792 -409.90636 0 1386500 -409.90636 -409.90636 0.00030927664 0.00029448183 0.00024481137 0.00038853672 -409.90636 0 1386600 -409.90636 -409.90636 2.760204e-06 -2.7851256e-06 -7.5666236e-07 1.18224e-05 -409.90636 0 1386700 -409.90636 -409.90636 1.3329907e-07 1.0700864e-06 1.1684277e-07 -7.87032e-07 -409.90636 0 1386800 -409.90636 -409.90636 -7.516272e-08 -8.5573015e-08 -8.0049261e-08 -5.9865883e-08 -409.90636 0 1386851 -409.90636 -409.90636 -3.127853e-08 -2.4094301e-08 -4.2699642e-08 -2.7041646e-08 -409.90636 0 Loop time of 2.17542 on 1 procs for 1149 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.90632969 -409.906358972 -409.906358972 Force two-norm initial, final = 0.0910902 4.85113e-11 Force max component initial, final = 0.0687781 3.66022e-11 Final line search alpha, max atom move = 1 3.66022e-11 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.869 | 1.869 | 1.869 | 0.0 | 85.92 Neigh | 0.0074039 | 0.0074039 | 0.0074039 | 0.0 | 0.34 Comm | 0.088489 | 0.088489 | 0.088489 | 0.0 | 4.07 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.01 Modify | 0.0012693 | 0.0012693 | 0.0012693 | 0.0 | 0.06 Other | | 0.209 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22820 ave 22820 max 22820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22820 Ave neighs/atom = 196.724 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 : 1386851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386851 -409.92402 -409.92402 -11.112809 172.72153 -27.227807 -178.83215 -409.92402 0 1386900 -409.92421 -409.92421 5.9088136 8.4507781 18.225511 -8.9498483 -409.92421 0 1387000 -409.92422 -409.92422 1.3181393 1.5722385 2.6232721 -0.24109272 -409.92422 0 1387100 -409.92422 -409.92422 1.2374537 1.5514155 2.5930526 -0.43210684 -409.92422 0 1387200 -409.92422 -409.92422 0.23875777 0.27737408 0.43524783 0.0036514022 -409.92422 0 1387300 -409.92422 -409.92422 -0.033126865 -0.019532155 -0.0047679755 -0.075080465 -409.92422 0 1387400 -409.92422 -409.92422 -0.014183373 -0.0016520996 0.045032797 -0.085930816 -409.92422 0 1387500 -409.92422 -409.92422 -0.12060607 -0.190762 -0.16809022 -0.0029659971 -409.92422 0 1387531 -409.92422 -409.92422 -0.0015258854 0.0026550724 0.0002177543 -0.0074504828 -409.92422 0 Loop time of 1.01218 on 1 procs for 680 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.924021496 -409.924220347 -409.924220347 Force two-norm initial, final = 0.22195 6.92116e-06 Force max component initial, final = 0.153291 6.38682e-06 Final line search alpha, max atom move = 1 6.38682e-06 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8469 | 0.8469 | 0.8469 | 0.0 | 83.67 Neigh | 0.047054 | 0.047054 | 0.047054 | 0.0 | 4.65 Comm | 0.041518 | 0.041518 | 0.041518 | 0.0 | 4.10 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.08 Other | | 0.07578 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22808 ave 22808 max 22808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22808 Ave neighs/atom = 196.621 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 : 1387531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387531 -409.95323 -409.95323 -16.966063 264.61619 -28.620161 -286.89422 -409.95323 0 1387600 -409.95372 -409.95372 9.6061072 12.984906 22.247773 -6.414358 -409.95372 0 1387700 -409.95374 -409.95374 5.6250026 5.9721727 8.6324061 2.2704289 -409.95374 0 1387800 -409.95374 -409.95374 0.97757919 1.1123725 1.8059321 0.014433011 -409.95374 0 1387900 -409.95374 -409.95374 -0.69370261 -0.76123435 -1.1929539 -0.1269196 -409.95374 0 1388000 -409.95374 -409.95374 -0.762976 -0.8167204 -1.2359084 -0.23629923 -409.95374 0 1388100 -409.95374 -409.95374 -0.46568451 -0.53439098 -0.86907057 0.0064080251 -409.95374 0 1388200 -409.95374 -409.95374 0.027857605 0.017830085 0.0073100609 0.05843267 -409.95374 0 1388300 -409.95374 -409.95374 0.10601853 0.073376303 0.12239567 0.12228363 -409.95374 0 1388391 -409.95374 -409.95374 0.010796944 0.012843438 0.0011052607 0.018442132 -409.95374 0 Loop time of 1.63162 on 1 procs for 860 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.953225965 -409.953737694 -409.953737694 Force two-norm initial, final = 0.347668 2.27544e-05 Force max component initial, final = 0.245915 1.58096e-05 Final line search alpha, max atom move = 1 1.58096e-05 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2823 | 1.2823 | 1.2823 | 0.0 | 78.59 Neigh | 0.13842 | 0.13842 | 0.13842 | 0.0 | 8.48 Comm | 0.054803 | 0.054803 | 0.054803 | 0.0 | 3.36 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.013725 | 0.013725 | 0.013725 | 0.0 | 0.84 Other | | 0.1422 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22808 ave 22808 max 22808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22808 Ave neighs/atom = 196.621 Neighbor list builds = 180 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 : 1388391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388391 -409.99319 -409.99319 -24.226495 352.44091 -36.395039 -388.72536 -409.99319 0 1388400 -409.99391 -409.99391 -32.400009 -41.988836 -19.530369 -35.680824 -409.99391 0 1388500 -409.99414 -409.99414 -18.040207 -8.7784154 -9.804618 -35.537587 -409.99414 0 1388600 -409.99414 -409.99414 1.4138976 0.94411907 0.032987438 3.2645864 -409.99414 0 1388700 -409.99414 -409.99414 0.63602926 0.34740391 0.051738784 1.5089451 -409.99414 0 1388800 -409.99414 -409.99414 0.79781366 0.47271884 0.091348734 1.8293734 -409.99414 0 1388900 -409.99414 -409.99414 0.16633597 0.1017027 0.028590404 0.3687148 -409.99414 0 1389000 -409.99414 -409.99414 0.13827031 0.076743029 -0.0055706502 0.34363854 -409.99414 0 1389100 -409.99414 -409.99414 0.77667005 0.63170159 0.99290255 0.70540601 -409.99414 0 1389200 -409.99414 -409.99414 -0.0094534509 -0.0075336541 -0.013019001 -0.0078076979 -409.99414 0 1389300 -409.99414 -409.99414 0.0047381313 0.0045691439 0.0044033261 0.0052419239 -409.99414 0 1389372 -409.99414 -409.99414 -0.00086314574 -0.00063648913 -0.0011140152 -0.0008389329 -409.99414 0 Loop time of 1.94287 on 1 procs for 981 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.993193376 -409.994143523 -409.994143523 Force two-norm initial, final = 0.467144 1.3181e-06 Force max component initial, final = 0.33319 9.54895e-07 Final line search alpha, max atom move = 1 9.54895e-07 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4872 | 1.4872 | 1.4872 | 0.0 | 76.55 Neigh | 0.18374 | 0.18374 | 0.18374 | 0.0 | 9.46 Comm | 0.11183 | 0.11183 | 0.11183 | 0.0 | 5.76 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.01 Modify | 0.0011499 | 0.0011499 | 0.0011499 | 0.0 | 0.06 Other | | 0.1587 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 Neighbor list builds = 189 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389372 -410.04234 -410.04234 -55.775218 390.94689 -45.762521 -512.51002 -410.04234 0 1389400 -410.0437 -410.0437 46.959413 52.657999 76.739097 11.481145 -410.0437 0 1389500 -410.04383 -410.04383 12.886651 15.684172 22.768457 0.20732305 -410.04383 0 1389600 -410.04385 -410.04385 9.4473659 10.798241 16.446124 1.0977327 -410.04385 0 1389700 -410.04385 -410.04385 3.0692746 3.5688634 5.5268778 0.11208269 -410.04385 0 1389800 -410.04385 -410.04385 0.67773351 0.82463868 1.3300272 -0.1214653 -410.04385 0 1389900 -410.04385 -410.04385 1.0178752 1.225543 1.9543884 -0.12630591 -410.04385 0 1390000 -410.04385 -410.04385 0.83348583 0.99771391 1.5901386 -0.08739498 -410.04385 0 1390100 -410.04385 -410.04385 -0.081997157 -0.083182352 -0.11353308 -0.049276037 -410.04385 0 1390200 -410.04385 -410.04385 0.098215824 0.061460241 0.072468381 0.16071885 -410.04385 0 1390300 -410.04385 -410.04385 0.004269641 0.0059275271 0.0020263219 0.0048550741 -410.04385 0 1390400 -410.04385 -410.04385 0.0034349733 -0.0059179232 0.012931856 0.0032909877 -410.04385 0 1390500 -410.04385 -410.04385 0.0017202727 0.0016394553 0.00093859481 0.002582768 -410.04385 0 1390600 -410.04385 -410.04385 0.00016252431 0.00029211592 0.00049436784 -0.00029891083 -410.04385 0 1390700 -410.04385 -410.04385 -1.9771419e-05 -2.4527618e-05 9.0848778e-06 -4.3871516e-05 -410.04385 0 1390800 -410.04385 -410.04385 3.5315626e-07 3.4477887e-07 2.3512087e-07 4.7956903e-07 -410.04385 0 1390875 -410.04385 -410.04385 4.0826961e-09 1.2594857e-08 4.2315502e-09 -4.5783192e-09 -410.04385 0 Loop time of 2.9178 on 1 procs for 1503 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.042335397 -410.043854325 -410.043854325 Force two-norm initial, final = 0.574131 1.34065e-11 Force max component initial, final = 0.439268 1.07912e-11 Final line search alpha, max atom move = 1 1.07912e-11 Iterations, force evaluations = 1503 3006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2431 | 2.2431 | 2.2431 | 0.0 | 76.88 Neigh | 0.35515 | 0.35515 | 0.35515 | 0.0 | 12.17 Comm | 0.10769 | 0.10769 | 0.10769 | 0.0 | 3.69 Output | 0.015574 | 0.015574 | 0.015574 | 0.0 | 0.53 Modify | 0.0017622 | 0.0017622 | 0.0017622 | 0.0 | 0.06 Other | | 0.1945 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22808 ave 22808 max 22808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22808 Ave neighs/atom = 196.621 Neighbor list builds = 390 Dangerous builds = 353 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390875 -410.09785 -410.09785 -111.56232 358.05417 -76.386719 -616.3544 -410.09785 0 1390900 -410.09953 -410.09953 -104.14361 -84.473869 -52.348901 -175.60807 -410.09953 0 1391000 -410.0999 -410.0999 -21.677177 -13.216157 -0.47582168 -51.339551 -410.0999 0 1391100 -410.09994 -410.09994 -8.3148994 -5.3605086 -1.162383 -18.421807 -410.09994 0 1391200 -410.09994 -410.09994 -1.6827389 -0.96021243 -0.33098783 -3.7570165 -410.09994 0 1391300 -410.09994 -410.09994 -0.43415237 -0.23042305 -0.02144465 -1.0505894 -410.09994 0 1391400 -410.09994 -410.09994 -0.27327693 -0.12064326 0.053214771 -0.7524023 -410.09994 0 1391500 -410.09994 -410.09994 -0.30122239 -0.13141794 0.061716821 -0.83396606 -410.09994 0 1391600 -410.09994 -410.09994 -0.041843442 -0.090065812 -0.0030472159 -0.032417298 -410.09994 0 1391700 -410.09994 -410.09994 0.0066252996 0.0108733 -0.00096221711 0.0099648157 -410.09994 0 1391800 -410.09994 -410.09994 0.0021243825 0.0014636522 0.0056178772 -0.00070838196 -410.09994 0 1391873 -410.09994 -410.09994 0.00082956724 0.0013579065 -0.0025629596 0.0036937548 -410.09994 0 Loop time of 2.18729 on 1 procs for 998 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.09785219 -410.0999419 -410.0999419 Force two-norm initial, final = 0.639103 4.88309e-06 Force max component initial, final = 0.528229 3.16617e-06 Final line search alpha, max atom move = 1 3.16617e-06 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6658 | 1.6658 | 1.6658 | 0.0 | 76.16 Neigh | 0.26779 | 0.26779 | 0.26779 | 0.0 | 12.24 Comm | 0.094523 | 0.094523 | 0.094523 | 0.0 | 4.32 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.0011544 | 0.0011544 | 0.0011544 | 0.0 | 0.05 Other | | 0.1578 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22816 ave 22816 max 22816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22816 Ave neighs/atom = 196.69 Neighbor list builds = 406 Dangerous builds = 385 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391873 -410.15625 -410.15625 -177.21224 293.10666 -125.51873 -699.22464 -410.15625 0 1391900 -410.15868 -410.15868 46.953365 3.4848173 80.835191 56.540088 -410.15868 0 1392000 -410.15885 -410.15885 -4.0138291 -3.0918729 -3.0864634 -5.8631509 -410.15885 0 1392100 -410.15886 -410.15886 -2.5685512 -1.4843233 -0.93278111 -5.2885493 -410.15886 0 1392200 -410.15887 -410.15887 -4.0200507 -2.0824693 -0.91836855 -9.0593144 -410.15887 0 1392300 -410.15887 -410.15887 -2.5442282 -1.3190172 -0.55213365 -5.7615339 -410.15887 0 1392400 -410.15887 -410.15887 -0.57702851 -0.23470477 -0.0025775838 -1.4938032 -410.15887 0 1392500 -410.15887 -410.15887 -0.5375846 -0.075161059 0.28267257 -1.8202653 -410.15887 0 1392600 -410.15887 -410.15887 -0.11914753 -0.084723431 -0.13267157 -0.14004759 -410.15887 0 1392700 -410.15887 -410.15887 0.075685241 0.14416385 0.049782149 0.033109725 -410.15887 0 1392800 -410.15887 -410.15887 0.0032669576 0.00053921377 0.014333492 -0.0050718326 -410.15887 0 1392900 -410.15887 -410.15887 0.0005740899 0.0013433838 2.9207436e-06 0.00037596514 -410.15887 0 1393000 -410.15887 -410.15887 5.8170582e-08 -2.6599665e-07 6.2987217e-07 -1.8936378e-07 -410.15887 0 1393100 -410.15887 -410.15887 1.7163397e-09 2.2464428e-09 1.1898517e-09 1.7127245e-09 -410.15887 0 1393200 -410.15887 -410.15887 7.9047844e-10 5.6695165e-09 -3.7966015e-09 4.9852029e-10 -410.15887 0 1393201 -410.15887 -410.15887 1.4509397e-09 7.2988546e-09 5.4371769e-09 -8.3832124e-09 -410.15887 0 Loop time of 2.92096 on 1 procs for 1328 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.15624899 -410.158868051 -410.158868051 Force two-norm initial, final = 0.686386 1.08031e-11 Force max component initial, final = 0.599178 7.18476e-12 Final line search alpha, max atom move = 1 7.18476e-12 Iterations, force evaluations = 1328 2656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4363 | 2.4363 | 2.4363 | 0.0 | 83.41 Neigh | 0.18146 | 0.18146 | 0.18146 | 0.0 | 6.21 Comm | 0.078251 | 0.078251 | 0.078251 | 0.0 | 2.68 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.01 Modify | 0.0014272 | 0.0014272 | 0.0014272 | 0.0 | 0.05 Other | | 0.2232 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22617 ave 22617 max 22617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22617 Ave neighs/atom = 194.974 Neighbor list builds = 230 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393201 -410.21533 -410.21533 -189.04258 274.26646 -122.61788 -718.7763 -410.21533 0 1393300 -410.21806 -410.21806 -24.282941 -7.2326418 -31.342382 -34.2738 -410.21806 0 1393400 -410.21807 -410.21807 0.29024447 0.30966394 0.23424678 0.3268227 -410.21807 0 1393500 -410.21807 -410.21807 -1.7339319 -1.4027642 -1.670024 -2.1290075 -410.21807 0 1393600 -410.21807 -410.21807 0.059271145 0.075900922 0.085236468 0.016676045 -410.21807 0 1393700 -410.21807 -410.21807 -0.0029874783 0.0067679995 -0.0093287478 -0.0064016867 -410.21807 0 1393800 -410.21807 -410.21807 0.00018900177 -0.0019433397 -0.00083955957 0.0033499045 -410.21807 0 1393900 -410.21807 -410.21807 -2.9335858e-05 -6.4111527e-06 -1.8009905e-06 -7.979543e-05 -410.21807 0 1394000 -410.21807 -410.21807 8.5453696e-08 5.8751474e-08 1.1054522e-07 8.7064391e-08 -410.21807 0 1394031 -410.21807 -410.21807 -5.3371882e-09 -2.4647748e-09 -4.4093755e-09 -9.1374143e-09 -410.21807 0 Loop time of 1.50224 on 1 procs for 830 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.21533385 -410.218072582 -410.218072582 Force two-norm initial, final = 0.695403 2.06586e-11 Force max component initial, final = 0.615821 7.82974e-12 Final line search alpha, max atom move = 1 7.82974e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1816 | 1.1816 | 1.1816 | 0.0 | 78.65 Neigh | 0.068521 | 0.068521 | 0.068521 | 0.0 | 4.56 Comm | 0.063673 | 0.063673 | 0.063673 | 0.0 | 4.24 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.06 Other | | 0.1874 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22669 ave 22669 max 22669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22669 Ave neighs/atom = 195.422 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 : 1394031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394031 -410.27098 -410.27098 -178.96893 238.54885 -127.34464 -648.11099 -410.27098 0 1394100 -410.27327 -410.27327 -13.909524 24.948344 10.371567 -77.048482 -410.27327 0 1394200 -410.27332 -410.27332 -1.7930203 -2.1630879 0.11439969 -3.3303727 -410.27332 0 1394300 -410.27332 -410.27332 0.035977189 0.7860554 -0.2529871 -0.42513673 -410.27332 0 1394400 -410.27332 -410.27332 -0.084144408 -0.15500651 -0.02130249 -0.076124225 -410.27332 0 1394500 -410.27332 -410.27332 -0.010677931 0.021915325 0.0073870453 -0.061336163 -410.27332 0 1394600 -410.27332 -410.27332 0.0026593325 0.0014222454 0.0015638106 0.0049919414 -410.27332 0 1394700 -410.27332 -410.27332 -0.00078841952 -0.00029981108 -0.00058877276 -0.0014766747 -410.27332 0 1394800 -410.27332 -410.27332 -7.2352741e-05 -8.9239566e-05 -3.2940639e-05 -9.4878017e-05 -410.27332 0 1394900 -410.27332 -410.27332 -1.1663124e-08 -6.0883613e-08 2.7245065e-08 -1.3508233e-09 -410.27332 0 1394982 -410.27332 -410.27332 5.3323912e-09 6.7275267e-09 6.4057765e-09 2.8638705e-09 -410.27332 0 Loop time of 1.91681 on 1 procs for 951 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.270975576 -410.273318699 -410.273318699 Force two-norm initial, final = 0.628213 8.5132e-12 Force max component initial, final = 0.555169 5.76026e-12 Final line search alpha, max atom move = 1 5.76026e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.661 | 1.661 | 1.661 | 0.0 | 86.66 Neigh | 0.051736 | 0.051736 | 0.051736 | 0.0 | 2.70 Comm | 0.049637 | 0.049637 | 0.049637 | 0.0 | 2.59 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.001092 | 0.001092 | 0.001092 | 0.0 | 0.06 Other | | 0.1531 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22784 ave 22784 max 22784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22784 Ave neighs/atom = 196.414 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 : 1394982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394982 -410.31765 -410.31765 -156.11027 164.11253 -102.36321 -530.08012 -410.31765 0 1395000 -410.31904 -410.31904 41.291632 16.547025 68.339678 38.988192 -410.31904 0 1395100 -410.31919 -410.31919 -0.055097643 -0.47470362 -3.3281416 3.6375523 -410.31919 0 1395200 -410.31919 -410.31919 -1.0812987 -1.545322 -0.74530848 -0.95326574 -410.31919 0 1395300 -410.31919 -410.31919 -0.35068958 0.12701643 -0.2291395 -0.94994567 -410.31919 0 1395400 -410.31919 -410.31919 -0.15839583 -0.1250596 -0.34885526 -0.0012726341 -410.31919 0 1395500 -410.31919 -410.31919 0.094379611 0.10668316 -0.026436904 0.20289258 -410.31919 0 1395600 -410.31919 -410.31919 -0.0094906169 0.028329533 0.0060274055 -0.062828789 -410.31919 0 1395700 -410.31919 -410.31919 -0.0028470676 0.0018424435 -0.0028602175 -0.0075234289 -410.31919 0 1395800 -410.31919 -410.31919 -0.00023327859 -9.8502566e-05 -0.00052529961 -7.6033588e-05 -410.31919 0 1395900 -410.31919 -410.31919 -5.7167751e-07 -6.6667791e-07 -3.6654446e-06 2.61709e-06 -410.31919 0 1395972 -410.31919 -410.31919 -1.3717535e-08 -6.0893981e-09 -2.3240597e-08 -1.1822609e-08 -410.31919 0 Loop time of 1.81377 on 1 procs for 990 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.317647977 -410.319194169 -410.319194169 Force two-norm initial, final = 0.505756 7.57906e-11 Force max component initial, final = 0.453978 1.99029e-11 Final line search alpha, max atom move = 1 1.99029e-11 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5242 | 1.5242 | 1.5242 | 0.0 | 84.04 Neigh | 0.038911 | 0.038911 | 0.038911 | 0.0 | 2.15 Comm | 0.074168 | 0.074168 | 0.074168 | 0.0 | 4.09 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.01 Modify | 0.001019 | 0.001019 | 0.001019 | 0.0 | 0.06 Other | | 0.1752 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 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 : 1395972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395972 -410.34835 -410.34835 -134.13911 76.876263 -74.412751 -404.88083 -410.34835 0 1396000 -410.34905 -410.34905 50.504697 22.015883 51.266455 78.231754 -410.34905 0 1396100 -410.34909 -410.34909 -1.6213694 -0.21448222 -2.4998798 -2.149746 -410.34909 0 1396200 -410.34909 -410.34909 -2.3390724 -2.2652979 2.4195743 -7.1714937 -410.34909 0 1396300 -410.34909 -410.34909 -1.4693429 -0.30293225 0.88566062 -4.9907571 -410.34909 0 1396400 -410.34909 -410.34909 -0.25573273 -0.09169519 -0.57756207 -0.097940949 -410.34909 0 1396500 -410.34909 -410.34909 -0.11697408 -0.26186018 -0.0660268 -0.023035279 -410.34909 0 1396600 -410.34909 -410.34909 -0.041819553 -0.046482197 -0.0062391136 -0.072737349 -410.34909 0 1396700 -410.34909 -410.34909 0.03292894 -0.035911271 0.10977311 0.024924981 -410.34909 0 1396800 -410.34909 -410.34909 -0.0013985474 -0.0022937364 0.0010239536 -0.0029258595 -410.34909 0 1396865 -410.34909 -410.34909 0.00011291825 0.0018291793 -0.0010029843 -0.0004874402 -410.34909 0 Loop time of 2.08536 on 1 procs for 893 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.348352413 -410.349094776 -410.349094776 Force two-norm initial, final = 0.372362 1.85343e-06 Force max component initial, final = 0.346701 1.56596e-06 Final line search alpha, max atom move = 1 1.56596e-06 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8713 | 1.8713 | 1.8713 | 0.0 | 89.73 Neigh | 0.032991 | 0.032991 | 0.032991 | 0.0 | 1.58 Comm | 0.04579 | 0.04579 | 0.04579 | 0.0 | 2.20 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.0009923 | 0.0009923 | 0.0009923 | 0.0 | 0.05 Other | | 0.1341 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 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 : 1396865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396865 -410.358 -410.358 -91.59154 -30.045214 -38.835643 -205.89376 -410.358 0 1396900 -410.35814 -410.35814 -8.6821968 -13.523304 -9.9304668 -2.5928201 -410.35814 0 1397000 -410.35815 -410.35815 -2.5152785 -3.9271671 -0.79246918 -2.8261992 -410.35815 0 1397100 -410.35815 -410.35815 0.62694112 0.97179467 0.85165949 0.057369198 -410.35815 0 1397200 -410.35815 -410.35815 -0.0049569727 0.38474201 0.59655425 -0.99616718 -410.35815 0 1397300 -410.35815 -410.35815 -0.61599207 -0.39253391 -1.0842766 -0.37116568 -410.35815 0 1397400 -410.35815 -410.35815 -0.062814013 -0.054250076 -0.070639719 -0.063552243 -410.35815 0 1397500 -410.35815 -410.35815 0.003103666 0.0081840974 0.0041016421 -0.0029747415 -410.35815 0 1397600 -410.35815 -410.35815 -0.060571495 -0.022304502 -0.10338664 -0.056023346 -410.35815 0 1397700 -410.35815 -410.35815 -2.0556895e-05 -0.0009118587 -0.00030894722 0.0011591352 -410.35815 0 1397800 -410.35815 -410.35815 3.4658653e-05 -1.2836891e-05 5.1314131e-05 6.549872e-05 -410.35815 0 1397900 -410.35815 -410.35815 6.4663352e-07 4.3592303e-07 1.040654e-06 4.633235e-07 -410.35815 0 1398000 -410.35815 -410.35815 -2.6237922e-08 -7.5753055e-09 -3.715292e-08 -3.3985539e-08 -410.35815 0 1398100 -410.35815 -410.35815 -1.6238524e-09 1.1019051e-09 -1.9723158e-09 -4.0011466e-09 -410.35815 0 1398101 -410.35815 -410.35815 -6.5421776e-09 -1.7515666e-08 -1.7135818e-08 1.5024952e-08 -410.35815 0 Loop time of 1.87078 on 1 procs for 1236 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.357998323 -410.358150558 -410.358150558 Force two-norm initial, final = 0.185691 2.51116e-11 Force max component initial, final = 0.176288 1.49957e-11 Final line search alpha, max atom move = 1 1.49957e-11 Iterations, force evaluations = 1236 2472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5276 | 1.5276 | 1.5276 | 0.0 | 81.65 Neigh | 0.062098 | 0.062098 | 0.062098 | 0.0 | 3.32 Comm | 0.054861 | 0.054861 | 0.054861 | 0.0 | 2.93 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.01 Modify | 0.0012505 | 0.0012505 | 0.0012505 | 0.0 | 0.07 Other | | 0.2248 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 Neighbor list builds = 33 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398101 -410.34537 -410.34537 -12.859648 -129.01594 5.4199389 85.017059 -410.34537 0 1398200 -410.3455 -410.3455 -1.9129492 -2.4646597 0.71944995 -3.9936379 -410.3455 0 1398300 -410.3455 -410.3455 -1.3873743 0.013856521 -1.5302799 -2.6456996 -410.3455 0 1398400 -410.3455 -410.3455 -1.1936865 -1.179055 -1.3870561 -1.0149484 -410.3455 0 1398500 -410.3455 -410.3455 0.84823342 -0.12740258 1.3189276 1.3531752 -410.3455 0 1398600 -410.3455 -410.3455 0.26957173 0.38010618 0.54383669 -0.11522769 -410.3455 0 1398700 -410.3455 -410.3455 -0.21065866 -0.095778765 -0.15898584 -0.37721137 -410.3455 0 1398800 -410.3455 -410.3455 -0.1673832 -0.32181157 -0.073680086 -0.10665794 -410.3455 0 1398900 -410.3455 -410.3455 -0.28680276 0.078670653 -0.56396911 -0.37510983 -410.3455 0 1399000 -410.3455 -410.3455 -0.012548793 -0.0076634697 -0.011914152 -0.018068759 -410.3455 0 1399100 -410.3455 -410.3455 -0.0026622907 -0.0023074035 -0.0017323323 -0.0039471363 -410.3455 0 1399146 -410.3455 -410.3455 -0.00098664777 -0.0013480785 -0.00074021938 -0.0008716454 -410.3455 0 Loop time of 1.95579 on 1 procs for 1045 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.345369069 -410.345501989 -410.345501989 Force two-norm initial, final = 0.140899 2.41341e-06 Force max component initial, final = 0.110457 1.15426e-06 Final line search alpha, max atom move = 1 1.15426e-06 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7558 | 1.7558 | 1.7558 | 0.0 | 89.77 Neigh | 0.020429 | 0.020429 | 0.020429 | 0.0 | 1.04 Comm | 0.035573 | 0.035573 | 0.035573 | 0.0 | 1.82 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.0011716 | 0.0011716 | 0.0011716 | 0.0 | 0.06 Other | | 0.1426 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 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 : 1399146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399146 -410.31128 -410.31128 66.196684 -207.08407 35.96262 369.7115 -410.31128 0 1399200 -410.3121 -410.3121 22.324861 35.87336 9.9575605 21.143663 -410.3121 0 1399300 -410.31212 -410.31212 -0.45811117 -1.8063281 -2.0523448 2.4843394 -410.31212 0 1399400 -410.31212 -410.31212 0.073469538 0.060997438 0.053779675 0.1056315 -410.31212 0 1399500 -410.31212 -410.31212 0.15062536 -0.2470151 0.18128503 0.51760614 -410.31212 0 1399600 -410.31212 -410.31212 -0.0092117222 -0.010586592 0.012409626 -0.029458201 -410.31212 0 1399700 -410.31212 -410.31212 -0.00075504223 -0.0012540788 8.9089482e-05 -0.0011001374 -410.31212 0 1399800 -410.31212 -410.31212 -4.8269473e-05 -8.2227061e-05 -3.6965325e-05 -2.5616032e-05 -410.31212 0 1399900 -410.31212 -410.31212 -2.1034474e-07 -4.016568e-06 3.7425218e-06 -3.56988e-07 -410.31212 0 1399950 -410.31212 -410.31212 5.416933e-09 1.0057415e-09 -3.8330641e-08 5.3575698e-08 -410.31212 0 Loop time of 1.63514 on 1 procs for 804 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.311282273 -410.31211912 -410.31211912 Force two-norm initial, final = 0.382521 5.81646e-11 Force max component initial, final = 0.316527 4.58633e-11 Final line search alpha, max atom move = 1 4.58633e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4486 | 1.4486 | 1.4486 | 0.0 | 88.59 Neigh | 0.021412 | 0.021412 | 0.021412 | 0.0 | 1.31 Comm | 0.051909 | 0.051909 | 0.051909 | 0.0 | 3.17 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.06 Other | | 0.1121 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22800 ave 22800 max 22800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22800 Ave neighs/atom = 196.552 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 : 1399950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399950 -410.25974 -410.25974 155.41645 -218.99599 68.435944 616.80939 -410.25974 0 1400000 -410.26164 -410.26164 -3.2061392 -15.305302 6.2486927 -0.56180764 -410.26164 0 1400100 -410.26172 -410.26172 2.1923962 4.3223132 1.2920678 0.96280757 -410.26172 0 1400200 -410.26172 -410.26172 0.043274519 -0.83201699 1.1607094 -0.19886883 -410.26172 0 1400300 -410.26172 -410.26172 -0.073157858 0.060372852 -0.13886736 -0.14097907 -410.26172 0 1400364 -410.26172 -410.26172 0.10587693 0.072616617 0.13700516 0.10800903 -410.26172 0 Loop time of 1.0632 on 1 procs for 414 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.259741987 -410.261718111 -410.261718111 Force two-norm initial, final = 0.591215 0.000162059 Force max component initial, final = 0.528111 0.000117309 Final line search alpha, max atom move = 1 0.000117309 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85871 | 0.85871 | 0.85871 | 0.0 | 80.77 Neigh | 0.053285 | 0.053285 | 0.053285 | 0.0 | 5.01 Comm | 0.018675 | 0.018675 | 0.018675 | 0.0 | 1.76 Output | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.01 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.05 Other | | 0.1319 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22792 ave 22792 max 22792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22792 Ave neighs/atom = 196.483 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 : 1400364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400364 -410.19774 -410.19774 224.92399 -228.20674 108.35519 794.6235 -410.19774 0 1400400 -410.20056 -410.20056 59.714112 27.184048 100.17982 51.77847 -410.20056 0 1400500 -410.20078 -410.20078 5.2054008 11.695645 2.0874883 1.8330695 -410.20078 0 1400600 -410.20079 -410.20079 0.36737435 0.24500343 0.22267455 0.63444506 -410.20079 0 1400700 -410.20079 -410.20079 -0.049452413 0.061988924 0.034189767 -0.24453593 -410.20079 0 1400800 -410.20079 -410.20079 -0.1694786 -0.29690024 -0.054270832 -0.15726473 -410.20079 0 1400900 -410.20079 -410.20079 -0.018373873 -0.025519592 0.048657576 -0.078259604 -410.20079 0 1401000 -410.20079 -410.20079 -0.010734507 -0.023539019 -0.0051740426 -0.0034904607 -410.20079 0 1401100 -410.20079 -410.20079 -3.1126135e-05 0.0001223965 -0.00022440597 8.6310696e-06 -410.20079 0 1401200 -410.20079 -410.20079 -1.0815987e-05 1.0537832e-06 -1.957681e-05 -1.3924933e-05 -410.20079 0 1401252 -410.20079 -410.20079 -5.0156078e-08 -1.161131e-07 1.6411705e-07 -1.9847218e-07 -410.20079 0 Loop time of 1.5279 on 1 procs for 888 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.197742226 -410.200787982 -410.200787982 Force two-norm initial, final = 0.747462 2.52468e-10 Force max component initial, final = 0.680446 1.69931e-10 Final line search alpha, max atom move = 1 1.69931e-10 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2798 | 1.2798 | 1.2798 | 0.0 | 83.76 Neigh | 0.041181 | 0.041181 | 0.041181 | 0.0 | 2.70 Comm | 0.032698 | 0.032698 | 0.032698 | 0.0 | 2.14 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.01 Modify | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.06 Other | | 0.173 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22768 ave 22768 max 22768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22768 Ave neighs/atom = 196.276 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 : 1401252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401252 -410.13142 -410.13142 238.92126 -307.84811 139.74092 884.87096 -410.13142 0 1401300 -410.13468 -410.13468 -49.534631 -28.776425 -18.001897 -101.82557 -410.13468 0 1401400 -410.13497 -410.13497 -9.9547781 -1.9549657 1.2421738 -29.151542 -410.13497 0 1401500 -410.135 -410.135 -4.8874226 -0.55371898 2.4055439 -16.514093 -410.135 0 1401600 -410.13501 -410.13501 -5.1917358 -2.6222117 -1.4957873 -11.457208 -410.13501 0 1401700 -410.13501 -410.13501 0.88108887 0.74034588 0.74976492 1.1531558 -410.13501 0 1401800 -410.13501 -410.13501 -0.16488261 -0.98571998 -1.5114784 2.0025506 -410.13501 0 1401900 -410.13501 -410.13501 -0.22074428 0.2133452 0.20376139 -1.0793394 -410.13501 0 1402000 -410.13501 -410.13501 0.15332186 0.61093062 0.099631989 -0.25059703 -410.13501 0 1402100 -410.13501 -410.13501 -0.0033751211 -0.0058733558 -0.0013914111 -0.0028605965 -410.13501 0 1402200 -410.13501 -410.13501 -0.00098482406 -0.0015345147 -0.00059824364 -0.0008217138 -410.13501 0 1402300 -410.13501 -410.13501 -0.00058345938 -7.9923243e-07 -0.0010576556 -0.0006919233 -410.13501 0 1402400 -410.13501 -410.13501 -7.5206433e-08 -2.8494402e-07 -2.145068e-07 2.7383153e-07 -410.13501 0 1402464 -410.13501 -410.13501 -4.1971754e-09 -1.1528196e-09 -5.1209172e-09 -6.3177895e-09 -410.13501 0 Loop time of 2.18336 on 1 procs for 1212 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.131417618 -410.135014134 -410.135014134 Force two-norm initial, final = 0.845652 1.00014e-11 Force max component initial, final = 0.757879 5.41025e-12 Final line search alpha, max atom move = 1 5.41025e-12 Iterations, force evaluations = 1212 2424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6489 | 1.6489 | 1.6489 | 0.0 | 75.52 Neigh | 0.30173 | 0.30173 | 0.30173 | 0.0 | 13.82 Comm | 0.057129 | 0.057129 | 0.057129 | 0.0 | 2.62 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.01 Modify | 0.0013485 | 0.0013485 | 0.0013485 | 0.0 | 0.06 Other | | 0.174 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22872 ave 22872 max 22872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22872 Ave neighs/atom = 197.172 Neighbor list builds = 494 Dangerous builds = 445 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402464 -410.17341 -410.17341 -195.96995 -66.377171 48.074094 -569.60679 -410.17341 0 1402500 -410.17457 -410.17457 44.148965 66.017762 95.499775 -29.070642 -410.17457 0 1402600 -410.17472 -410.17472 12.965788 16.515119 24.223477 -1.8412309 -410.17472 0 1402700 -410.17474 -410.17474 4.8363546 5.8477996 8.2216172 0.43964709 -410.17474 0 1402800 -410.17474 -410.17474 2.5899102 3.417589 5.3843978 -1.0322562 -410.17474 0 1402900 -410.17474 -410.17474 0.61288996 0.78465307 1.2076291 -0.15361226 -410.17474 0 1403000 -410.17474 -410.17474 0.50266473 0.62330375 0.93876628 -0.054075839 -410.17474 0 1403100 -410.17474 -410.17474 0.46211216 0.55750408 0.82423002 0.0046023929 -410.17474 0 1403200 -410.17474 -410.17474 0.027799517 0.019341598 0.013250666 0.050806287 -410.17474 0 1403300 -410.17474 -410.17474 0.00016011531 -0.00018803197 0.00042789819 0.0002404797 -410.17474 0 1403400 -410.17474 -410.17474 -2.7216942e-05 -0.00064718896 0.00018810083 0.0003774373 -410.17474 0 1403432 -410.17474 -410.17474 0.00018998546 -0.00047536616 0.0011883538 -0.0001430313 -410.17474 0 Loop time of 1.51608 on 1 procs for 968 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.173411311 -410.174740006 -410.174740006 Force two-norm initial, final = 0.510718 1.31805e-06 Force max component initial, final = 0.487966 1.01778e-06 Final line search alpha, max atom move = 1 1.01778e-06 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1611 | 1.1611 | 1.1611 | 0.0 | 76.59 Neigh | 0.19879 | 0.19879 | 0.19879 | 0.0 | 13.11 Comm | 0.044561 | 0.044561 | 0.044561 | 0.0 | 2.94 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.02 Modify | 0.00097847 | 0.00097847 | 0.00097847 | 0.0 | 0.06 Other | | 0.1104 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22856 ave 22856 max 22856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22856 Ave neighs/atom = 197.034 Neighbor list builds = 390 Dangerous builds = 368 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403432 -410.10825 -410.10825 249.75091 -292.40804 174.67869 866.98209 -410.10825 0 1403500 -410.11145 -410.11145 23.108389 29.047332 44.011754 -3.7339208 -410.11145 0 1403600 -410.11154 -410.11154 12.651422 14.895405 23.893969 -0.83510856 -410.11154 0 1403700 -410.11155 -410.11155 6.7261214 7.3668633 11.617636 1.193865 -410.11155 0 1403800 -410.11156 -410.11156 3.2511033 4.2878789 8.3107714 -2.8453403 -410.11156 0 1403900 -410.11156 -410.11156 2.0190306 2.4164981 4.319526 -0.67893234 -410.11156 0 1404000 -410.11156 -410.11156 1.1313285 1.192022 1.8330247 0.368939 -410.11156 0 1404100 -410.11156 -410.11156 0.94076697 1.0793134 1.8490678 -0.10608031 -410.11156 0 1404200 -410.11156 -410.11156 -0.08114005 -0.052867084 -0.011731897 -0.17882117 -410.11156 0 1404300 -410.11156 -410.11156 -0.13176255 -0.081943012 -0.0044808654 -0.30886378 -410.11156 0 1404400 -410.11156 -410.11156 0.097124714 0.09888843 0.14490904 0.047576674 -410.11156 0 1404500 -410.11156 -410.11156 -0.58779477 -0.73178075 -0.39835137 -0.63325219 -410.11156 0 1404600 -410.11156 -410.11156 5.2187303e-05 1.2295656e-05 -3.2823619e-05 0.00017708987 -410.11156 0 1404700 -410.11156 -410.11156 -6.7491732e-06 -7.4502738e-06 -1.0793305e-06 -1.1717915e-05 -410.11156 0 1404800 -410.11156 -410.11156 5.120421e-07 5.0578895e-07 5.763585e-07 4.5397885e-07 -410.11156 0 1404900 -410.11156 -410.11156 -2.6088292e-08 -3.0205096e-08 -2.9268279e-08 -1.8791501e-08 -410.11156 0 1404928 -410.11156 -410.11156 -4.6494016e-09 -2.6284763e-09 -4.7724628e-09 -6.5472658e-09 -410.11156 0 Loop time of 2.71465 on 1 procs for 1496 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.108245314 -410.111557932 -410.111557932 Force two-norm initial, final = 0.829809 7.71745e-12 Force max component initial, final = 0.74258 5.60698e-12 Final line search alpha, max atom move = 1 5.60698e-12 Iterations, force evaluations = 1496 2992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.125 | 2.125 | 2.125 | 0.0 | 78.28 Neigh | 0.28047 | 0.28047 | 0.28047 | 0.0 | 10.33 Comm | 0.088458 | 0.088458 | 0.088458 | 0.0 | 3.26 Output | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.01 Modify | 0.0015955 | 0.0015955 | 0.0015955 | 0.0 | 0.06 Other | | 0.2189 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22864 ave 22864 max 22864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22864 Ave neighs/atom = 197.103 Neighbor list builds = 450 Dangerous builds = 417 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404928 -410.0485 -410.0485 235.7948 -286.01328 143.40711 849.99057 -410.0485 0 1405000 -410.0514 -410.0514 -55.44857 -66.872206 -97.002863 -2.4706426 -410.0514 0 1405100 -410.05148 -410.05148 -13.446392 -15.638204 -24.059264 -0.64170864 -410.05148 0 1405200 -410.05149 -410.05149 -3.138358 -3.9628503 -6.6568594 1.2046357 -410.05149 0 1405300 -410.05149 -410.05149 -3.5459335 -3.8680943 -5.7253064 -1.0443999 -410.05149 0 1405400 -410.05149 -410.05149 -1.0301771 -1.1284693 -1.6855881 -0.27647392 -410.05149 0 1405500 -410.05149 -410.05149 -1.1208784 -1.2395594 -1.8720161 -0.25105963 -410.05149 0 1405600 -410.05149 -410.05149 -0.93372887 -1.0979894 -1.756147 0.052949776 -410.05149 0 1405700 -410.05149 -410.05149 -0.42814274 -0.25321561 -0.052004116 -0.97920849 -410.05149 0 1405800 -410.05149 -410.05149 -0.12372824 -0.090662771 -0.067345019 -0.21317694 -410.05149 0 1405900 -410.05149 -410.05149 0.0017824544 0.0032223224 0.0067316212 -0.0046065804 -410.05149 0 1406000 -410.05149 -410.05149 0.00020651617 -0.0003238909 0.00056669657 0.00037674284 -410.05149 0 1406100 -410.05149 -410.05149 6.551873e-06 9.114787e-06 5.5981473e-06 4.9426847e-06 -410.05149 0 1406200 -410.05149 -410.05149 -3.1509738e-07 -3.2576238e-07 -2.2619316e-08 -5.9691043e-07 -410.05149 0 1406256 -410.05149 -410.05149 7.4541399e-10 6.7872483e-10 -9.3603972e-10 2.4935568e-09 -410.05149 0 Loop time of 2.50083 on 1 procs for 1328 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.048503807 -410.051491639 -410.051491639 Force two-norm initial, final = 0.807373 6.43978e-12 Force max component initial, final = 0.728183 2.13591e-12 Final line search alpha, max atom move = 1 2.13591e-12 Iterations, force evaluations = 1328 2656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0048 | 2.0048 | 2.0048 | 0.0 | 80.17 Neigh | 0.19118 | 0.19118 | 0.19118 | 0.0 | 7.64 Comm | 0.11985 | 0.11985 | 0.11985 | 0.0 | 4.79 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.01 Modify | 0.0014429 | 0.0014429 | 0.0014429 | 0.0 | 0.06 Other | | 0.1832 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22860 ave 22860 max 22860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22860 Ave neighs/atom = 197.069 Neighbor list builds = 358 Dangerous builds = 317 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406256 -409.99572 -409.99572 166.68177 -305.19648 75.464071 729.77773 -409.99572 0 1406300 -409.9978 -409.9978 21.075434 26.151351 34.203438 2.8715126 -409.9978 0 1406400 -409.99791 -409.99791 13.078797 15.245417 22.135428 1.8555477 -409.99791 0 1406500 -409.99792 -409.99792 5.3929811 7.105613 12.180255 -3.1069243 -409.99792 0 1406600 -409.99793 -409.99793 2.6194696 3.5632931 6.2335735 -1.9384577 -409.99793 0 1406700 -409.99793 -409.99793 1.3124642 1.6556516 2.7442506 -0.46250977 -409.99793 0 1406800 -409.99793 -409.99793 0.7485918 0.96729458 1.6262517 -0.34777084 -409.99793 0 1406900 -409.99793 -409.99793 0.52877689 0.59761125 0.90262271 0.0860967 -409.99793 0 1407000 -409.99793 -409.99793 -0.5102509 -0.29219258 -0.12095989 -1.1176002 -409.99793 0 1407100 -409.99793 -409.99793 -0.2016719 -0.15823535 -0.14679612 -0.29998423 -409.99793 0 1407107 -409.99793 -409.99793 0.0087288014 0.026029968 0.06091565 -0.060759214 -409.99793 0 Loop time of 1.68582 on 1 procs for 851 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.99571936 -409.99793006 -409.99793006 Force two-norm initial, final = 0.706054 8.79398e-05 Force max component initial, final = 0.625327 5.22012e-05 Final line search alpha, max atom move = 1 5.22012e-05 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.286 | 1.286 | 1.286 | 0.0 | 76.28 Neigh | 0.24279 | 0.24279 | 0.24279 | 0.0 | 14.40 Comm | 0.042436 | 0.042436 | 0.042436 | 0.0 | 2.52 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.05 Other | | 0.1136 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22860 ave 22860 max 22860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22860 Ave neighs/atom = 197.069 Neighbor list builds = 414 Dangerous builds = 373 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407107 -409.95136 -409.95136 121.97102 -259.92639 39.278649 586.56078 -409.95136 0 1407200 -409.95279 -409.95279 -13.1457 -6.0675728 -0.50275963 -32.866767 -409.95279 0 1407300 -409.95282 -409.95282 -9.4940455 -5.161147 -0.97796738 -22.343022 -409.95282 0 1407400 -409.95283 -409.95283 -1.6232182 -1.0031838 -0.41109104 -3.4553797 -409.95283 0 1407500 -409.95283 -409.95283 -1.5252584 -0.91263893 -0.31934967 -3.3437866 -409.95283 0 1407600 -409.95283 -409.95283 -1.1418303 -0.71713644 -0.33277193 -2.3755827 -409.95283 0 1407700 -409.95283 -409.95283 -0.50740876 -0.31013724 -0.12237637 -1.0897127 -409.95283 0 1407800 -409.95283 -409.95283 -0.23010285 -0.14553015 -0.069550301 -0.4752281 -409.95283 0 1407900 -409.95283 -409.95283 -0.71905274 -0.8603943 -1.3728219 0.07605803 -409.95283 0 1408000 -409.95283 -409.95283 -0.093514127 -0.10794801 -0.16694257 -0.0056518015 -409.95283 0 1408100 -409.95283 -409.95283 -0.00039161411 0.00045654541 0.0015787086 -0.0032100963 -409.95283 0 1408200 -409.95283 -409.95283 0.00014698327 -0.00010950824 0.0004192892 0.00013116886 -409.95283 0 1408300 -409.95283 -409.95283 1.1075547e-05 -4.209528e-05 4.5096175e-05 3.0225746e-05 -409.95283 0 1408360 -409.95283 -409.95283 1.4477268e-05 2.0265005e-05 2.182647e-05 1.3403294e-06 -409.95283 0 Loop time of 3.27905 on 1 procs for 1253 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.951361516 -409.952827474 -409.952827474 Force two-norm initial, final = 0.571929 3.1542e-08 Force max component initial, final = 0.502683 1.87066e-08 Final line search alpha, max atom move = 1 1.87066e-08 Iterations, force evaluations = 1253 2506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5648 | 2.5648 | 2.5648 | 0.0 | 78.22 Neigh | 0.41306 | 0.41306 | 0.41306 | 0.0 | 12.60 Comm | 0.07358 | 0.07358 | 0.07358 | 0.0 | 2.24 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.0014019 | 0.0014019 | 0.0014019 | 0.0 | 0.04 Other | | 0.2259 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22856 ave 22856 max 22856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22856 Ave neighs/atom = 197.034 Neighbor list builds = 312 Dangerous builds = 271 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1408360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408360 -409.91654 -409.91654 74.948631 -207.92218 8.7990766 423.969 -409.91654 0 1408400 -409.91726 -409.91726 -24.078597 -11.93823 -2.9433881 -57.354173 -409.91726 0 1408500 -409.91735 -409.91735 -8.1355615 -3.9827772 -0.21092977 -20.212977 -409.91735 0 1408600 -409.91737 -409.91737 -7.5307874 -5.0234939 -2.8900811 -14.678787 -409.91737 0 1408700 -409.91737 -409.91737 -1.4757193 -0.9005643 -0.31087543 -3.2157182 -409.91737 0 1408800 -409.91737 -409.91737 0.67934348 0.33631992 -0.091064515 1.792775 -409.91737 0 1408900 -409.91737 -409.91737 0.42763717 0.24382474 0.042128565 0.99695822 -409.91737 0 1409000 -409.91737 -409.91737 0.41315438 0.18353837 -0.1122629 1.1681877 -409.91737 0 1409100 -409.91737 -409.91737 0.15293578 0.079506647 -0.0080622282 0.38736293 -409.91737 0 1409200 -409.91737 -409.91737 0.14602383 0.10317752 0.073355278 0.26153868 -409.91737 0 1409300 -409.91737 -409.91737 0.089845346 0.064420107 0.047733055 0.15738288 -409.91737 0 1409400 -409.91737 -409.91737 -0.0055299146 -0.0014215552 -0.0050905778 -0.010077611 -409.91737 0 1409500 -409.91737 -409.91737 -0.00019154467 -0.00056888885 0.00023936405 -0.00024510921 -409.91737 0 1409600 -409.91737 -409.91737 -0.00014519036 -9.4519806e-05 -0.00019474794 -0.00014630335 -409.91737 0 1409623 -409.91737 -409.91737 5.3600295e-06 -2.1172751e-05 4.2587349e-05 -5.3345091e-06 -409.91737 0 Loop time of 2.38155 on 1 procs for 1263 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.916541555 -409.917369692 -409.917369692 Force two-norm initial, final = 0.421271 4.15755e-08 Force max component initial, final = 0.363383 3.65034e-08 Final line search alpha, max atom move = 1 3.65034e-08 Iterations, force evaluations = 1263 2526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7404 | 1.7404 | 1.7404 | 0.0 | 73.08 Neigh | 0.36825 | 0.36825 | 0.36825 | 0.0 | 15.46 Comm | 0.09967 | 0.09967 | 0.09967 | 0.0 | 4.19 Output | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.01 Modify | 0.0013211 | 0.0013211 | 0.0013211 | 0.0 | 0.06 Other | | 0.1716 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22844 ave 22844 max 22844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22844 Ave neighs/atom = 196.931 Neighbor list builds = 376 Dangerous builds = 338 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409623 -409.89258 -409.89258 37.320975 -141.08644 -13.192666 266.24203 -409.89258 0 1409700 -409.89293 -409.89293 7.4678685 1.8634025 -8.6972352 29.237438 -409.89293 0 1409800 -409.89294 -409.89294 3.9384302 2.4418399 0.92264864 8.4508022 -409.89294 0 1409900 -409.89294 -409.89294 0.58375183 0.31556373 -0.0065102937 1.4422021 -409.89294 0 1410000 -409.89294 -409.89294 0.97149383 0.60986726 0.23229878 2.0723155 -409.89294 0 1410100 -409.89294 -409.89294 0.090094304 0.048296224 -0.0033284296 0.22531512 -409.89294 0 1410200 -409.89294 -409.89294 0.24443855 0.1694465 0.10933492 0.45453424 -409.89294 0 1410300 -409.89294 -409.89294 -0.007341349 -0.01410751 0.015424212 -0.023340749 -409.89294 0 1410400 -409.89294 -409.89294 -0.0010816213 -0.0025795092 -0.0019574901 0.0012921353 -409.89294 0 1410500 -409.89294 -409.89294 -0.0007655909 -0.0011344088 0.00093860645 -0.0021009703 -409.89294 0 1410600 -409.89294 -409.89294 3.1160311e-07 4.0025258e-07 -3.5111738e-07 8.8567413e-07 -409.89294 0 1410622 -409.89294 -409.89294 3.776972e-07 4.3279814e-07 3.0528284e-07 3.9501063e-07 -409.89294 0 Loop time of 2.00125 on 1 procs for 999 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.892580662 -409.892936833 -409.892936833 Force two-norm initial, final = 0.269848 7.1415e-10 Force max component initial, final = 0.228214 3.71027e-10 Final line search alpha, max atom move = 1 3.71027e-10 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7484 | 1.7484 | 1.7484 | 0.0 | 87.37 Neigh | 0.084496 | 0.084496 | 0.084496 | 0.0 | 4.22 Comm | 0.053095 | 0.053095 | 0.053095 | 0.0 | 2.65 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.0010612 | 0.0010612 | 0.0010612 | 0.0 | 0.05 Other | | 0.114 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22828 ave 22828 max 22828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22828 Ave neighs/atom = 196.793 Neighbor list builds = 164 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 : 1410622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410622 -409.88037 -409.88037 16.932093 -56.597504 -21.250201 128.64398 -409.88037 0 1410700 -409.88046 -409.88046 1.4581277 0.66139243 0.75194568 2.961045 -409.88046 0 1410800 -409.88046 -409.88046 2.1706547 1.1022731 -0.057927976 5.4676191 -409.88046 0 1410900 -409.88046 -409.88046 1.5186735 0.9733382 0.48630634 3.0963761 -409.88046 0 1411000 -409.88046 -409.88046 -0.23940049 -0.27001841 -0.51667346 0.068490396 -409.88046 0 1411100 -409.88046 -409.88046 -0.99952125 -1.2872237 -1.6121808 -0.099159182 -409.88046 0 1411200 -409.88046 -409.88046 0.0028918031 0.0078261653 0.018389086 -0.017539842 -409.88046 0 1411300 -409.88046 -409.88046 0.021139056 0.015863918 0.018008305 0.029544944 -409.88046 0 1411400 -409.88046 -409.88046 -0.0025070097 -0.002992829 -0.0031426787 -0.0013855214 -409.88046 0 1411500 -409.88046 -409.88046 -0.0047032839 -0.0080848029 -0.0003957933 -0.0056292557 -409.88046 0 1411600 -409.88046 -409.88046 0.00085418513 0.00072272938 0.00052484945 0.0013149766 -409.88046 0 1411700 -409.88046 -409.88046 -3.7416217e-05 -0.00052247705 -0.00041931276 0.00082954116 -409.88046 0 1411773 -409.88046 -409.88046 -2.9582997e-06 -3.9347361e-06 -3.6845413e-06 -1.2556218e-06 -409.88046 0 Loop time of 2.1446 on 1 procs for 1151 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.880371272 -409.8804599 -409.8804599 Force two-norm initial, final = 0.127895 1.28189e-08 Force max component initial, final = 0.110275 3.67839e-09 Final line search alpha, max atom move = 1 3.67839e-09 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8459 | 1.8459 | 1.8459 | 0.0 | 86.07 Neigh | 0.037529 | 0.037529 | 0.037529 | 0.0 | 1.75 Comm | 0.040285 | 0.040285 | 0.040285 | 0.0 | 1.88 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0012381 | 0.0012381 | 0.0012381 | 0.0 | 0.06 Other | | 0.2195 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22832 ave 22832 max 22832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22832 Ave neighs/atom = 196.828 Neighbor list builds = 74 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 : 1411773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411773 -409.88023 -409.88023 4.3973165 34.998156 -23.101434 1.2952276 -409.88023 0 1411800 -409.88024 -409.88024 1.4310564 1.6005317 3.4408606 -0.74822306 -409.88024 0 1411900 -409.88024 -409.88024 1.0923055 1.328033 2.2221235 -0.27323992 -409.88024 0 1412000 -409.88024 -409.88024 0.66459102 0.76232 1.1198567 0.11159636 -409.88024 0 1412100 -409.88024 -409.88024 0.38150247 0.43220106 0.65418879 0.058117563 -409.88024 0 1412200 -409.88024 -409.88024 0.5190946 0.56249226 0.79388599 0.20090554 -409.88024 0 1412300 -409.88024 -409.88024 -0.031582551 -0.0080133293 -0.035006906 -0.051727417 -409.88024 0 1412400 -409.88024 -409.88024 0.011451565 0.014235796 0.013170811 0.0069480883 -409.88024 0 1412500 -409.88024 -409.88024 -3.3039121e-06 2.2929415e-05 -2.5668968e-05 -7.1721837e-06 -409.88024 0 1412600 -409.88024 -409.88024 2.2637761e-08 2.4800133e-08 -1.6755638e-11 4.3129905e-08 -409.88024 0 1412700 -409.88024 -409.88024 6.9247207e-09 1.9988232e-10 -1.4205705e-09 2.199485e-08 -409.88024 0 1412800 -409.88024 -409.88024 -7.862955e-10 -5.0761132e-09 -1.3141277e-09 4.0313544e-09 -409.88024 0 1412809 -409.88024 -409.88024 4.9095495e-10 -1.0044527e-09 -3.0834259e-09 5.5607434e-09 -409.88024 0 Loop time of 1.84035 on 1 procs for 1036 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.880234683 -409.880240885 -409.880240885 Force two-norm initial, final = 0.0374228 5.92054e-12 Force max component initial, final = 0.0300014 4.76687e-12 Final line search alpha, max atom move = 1 4.76687e-12 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5805 | 1.5805 | 1.5805 | 0.0 | 85.88 Neigh | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 0.05 Comm | 0.036688 | 0.036688 | 0.036688 | 0.0 | 1.99 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.01 Modify | 0.0011008 | 0.0011008 | 0.0011008 | 0.0 | 0.06 Other | | 0.2209 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22820 ave 22820 max 22820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22820 Ave neighs/atom = 196.724 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412809 -409.89219 -409.89219 -7.0323076 126.59004 -24.76283 -122.92414 -409.89219 0 1412900 -409.89229 -409.89229 1.5502166 0.9602542 0.33228255 3.3581132 -409.89229 0 1413000 -409.89229 -409.89229 1.0907255 0.58702491 0.21252076 2.4726309 -409.89229 0 1413100 -409.89229 -409.89229 0.41932471 0.24796183 0.11445327 0.89555905 -409.89229 0 1413200 -409.89229 -409.89229 0.29944854 0.14956299 0.015323273 0.73345937 -409.89229 0 1413300 -409.89229 -409.89229 -0.50015648 -0.27301631 -0.081930979 -1.1455222 -409.89229 0 1413400 -409.89229 -409.89229 -0.017443911 -0.014207837 -0.017798665 -0.020325232 -409.89229 0 1413500 -409.89229 -409.89229 -0.0081008106 -0.0024951504 -0.0156289 -0.0061783814 -409.89229 0 1413600 -409.89229 -409.89229 -2.6797431e-05 -0.0031334109 -0.0052258182 0.0082788368 -409.89229 0 1413700 -409.89229 -409.89229 -4.6495243e-06 -4.6186373e-05 1.5278466e-05 1.6959334e-05 -409.89229 0 1413800 -409.89229 -409.89229 -5.3870382e-08 1.7694419e-08 -1.2363118e-07 -5.567439e-08 -409.89229 0 1413900 -409.89229 -409.89229 2.1186898e-09 -4.236573e-09 -3.0882547e-10 1.0901468e-08 -409.89229 0 1413928 -409.89229 -409.89229 -5.1457549e-09 -5.0955566e-09 -3.5299289e-09 -6.8117792e-09 -409.89229 0 Loop time of 1.89525 on 1 procs for 1119 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.892190024 -409.89228754 -409.89228754 Force two-norm initial, final = 0.158005 8.93001e-12 Force max component initial, final = 0.108517 5.83956e-12 Final line search alpha, max atom move = 1 5.83956e-12 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6276 | 1.6276 | 1.6276 | 0.0 | 85.88 Neigh | 0.072574 | 0.072574 | 0.072574 | 0.0 | 3.83 Comm | 0.039545 | 0.039545 | 0.039545 | 0.0 | 2.09 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Modify | 0.0011694 | 0.0011694 | 0.0011694 | 0.0 | 0.06 Other | | 0.1541 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 Neighbor list builds = 72 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 : 1413928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413928 -409.91599 -409.91599 -20.059486 217.7085 -32.470879 -245.41608 -409.91599 0 1414000 -409.91634 -409.91634 10.763513 12.479912 17.274124 2.5365031 -409.91634 0 1414100 -409.91635 -409.91635 1.7524465 2.3797413 3.6367941 -0.75919596 -409.91635 0 1414200 -409.91635 -409.91635 1.9206509 2.5824564 3.8820898 -0.70259345 -409.91635 0 1414300 -409.91635 -409.91635 2.3383434 3.2197055 4.8991044 -1.1037796 -409.91635 0 1414400 -409.91635 -409.91635 0.94973158 1.1803211 1.716926 -0.048052352 -409.91635 0 1414500 -409.91635 -409.91635 0.51482893 0.62532747 0.89643637 0.022722964 -409.91635 0 1414600 -409.91635 -409.91635 0.24305375 0.28875907 0.40943212 0.030970053 -409.91635 0 1414700 -409.91635 -409.91635 0.045208758 0.047488324 0.056494626 0.031643323 -409.91635 0 1414800 -409.91635 -409.91635 -0.0066850426 -0.027097618 -0.094304386 0.10134688 -409.91635 0 1414900 -409.91635 -409.91635 -0.00050301415 -0.0022116845 -0.00090877318 0.0016114152 -409.91635 0 1415000 -409.91635 -409.91635 0.00026720727 0.0017435381 -0.00057897496 -0.00036294138 -409.91635 0 1415100 -409.91635 -409.91635 -4.5411376e-05 5.5431261e-05 -0.00011352302 -7.8142368e-05 -409.91635 0 1415200 -409.91635 -409.91635 -2.1012974e-06 -1.7464486e-06 -2.1169619e-06 -2.4404816e-06 -409.91635 0 1415300 -409.91635 -409.91635 -3.6123386e-07 -5.060605e-07 -6.8098978e-07 1.0334869e-07 -409.91635 0 1415400 -409.91635 -409.91635 -1.5979883e-09 -5.3615039e-09 -3.7433331e-09 4.3108719e-09 -409.91635 0 1415471 -409.91635 -409.91635 1.746323e-09 9.7596179e-09 1.6047297e-09 -6.1253784e-09 -409.91635 0 Loop time of 3.29319 on 1 procs for 1543 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.915989556 -409.916351082 -409.916351082 Force two-norm initial, final = 0.292731 1.07286e-11 Force max component initial, final = 0.210377 8.36473e-12 Final line search alpha, max atom move = 1 8.36473e-12 Iterations, force evaluations = 1543 3086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7811 | 2.7811 | 2.7811 | 0.0 | 84.45 Neigh | 0.14017 | 0.14017 | 0.14017 | 0.0 | 4.26 Comm | 0.10189 | 0.10189 | 0.10189 | 0.0 | 3.09 Output | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.01 Modify | 0.0016937 | 0.0016937 | 0.0016937 | 0.0 | 0.05 Other | | 0.268 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 Neighbor list builds = 182 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 : 1415471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415471 -409.95115 -409.95115 -30.914911 308.16783 -42.623288 -358.28927 -409.95115 0 1415500 -409.9518 -409.9518 -33.273731 -19.590356 -12.75935 -67.471487 -409.9518 0 1415600 -409.95189 -409.95189 -5.7646091 -1.7551736 1.7798379 -17.318492 -409.95189 0 1415700 -409.95191 -409.95191 -3.2851139 -1.7833663 -1.0463367 -7.0256386 -409.95191 0 1415800 -409.95191 -409.95191 -1.0577526 -0.51393138 -0.16509982 -2.4942267 -409.95191 0 1415900 -409.95191 -409.95191 -0.7725329 -0.39222729 -0.1633551 -1.7620163 -409.95191 0 1416000 -409.95191 -409.95191 -0.25904987 -0.061035005 0.086310993 -0.80242558 -409.95191 0 1416100 -409.95191 -409.95191 -0.23845981 -0.054622116 0.083665204 -0.74442252 -409.95191 0 1416200 -409.95191 -409.95191 -0.37853848 -0.47172213 -0.33888009 -0.32501323 -409.95191 0 1416300 -409.95191 -409.95191 -0.00073724578 -0.0012507586 0.00066296971 -0.0016239484 -409.95191 0 1416400 -409.95191 -409.95191 -4.4383849e-05 -8.2916253e-05 -5.2410261e-06 -4.4994267e-05 -409.95191 0 1416476 -409.95191 -409.95191 -2.051807e-05 -4.4851922e-05 3.3029811e-07 -1.7032587e-05 -409.95191 0 Loop time of 2.32155 on 1 procs for 1005 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.951146926 -409.951910053 -409.951910053 Force two-norm initial, final = 0.42131 4.30335e-08 Force max component initial, final = 0.307124 3.84371e-08 Final line search alpha, max atom move = 1 3.84371e-08 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6728 | 1.6728 | 1.6728 | 0.0 | 72.06 Neigh | 0.3903 | 0.3903 | 0.3903 | 0.0 | 16.81 Comm | 0.062265 | 0.062265 | 0.062265 | 0.0 | 2.68 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.01 Modify | 0.0011725 | 0.0011725 | 0.0011725 | 0.0 | 0.05 Other | | 0.1947 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22792 ave 22792 max 22792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22792 Ave neighs/atom = 196.483 Neighbor list builds = 314 Dangerous builds = 275 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416476 -409.99668 -409.99668 -41.22219 373.5126 -36.579258 -460.59991 -409.99668 0 1416500 -409.99783 -409.99783 35.098509 38.81605 41.749776 24.7297 -409.99783 0 1416600 -409.99793 -409.99793 -2.3016459 -1.6158859 -1.4611744 -3.8278776 -409.99793 0 1416700 -409.99793 -409.99793 -3.7286835 -2.0232677 -1.2827242 -7.8800584 -409.99793 0 1416800 -409.99794 -409.99794 -2.2644684 -0.93212625 -0.25748037 -5.6037987 -409.99794 0 1416900 -409.99794 -409.99794 -0.69420439 -0.82294627 -1.8932489 0.63358202 -409.99794 0 1417000 -409.99794 -409.99794 -0.049652583 -0.017498557 0.018980803 -0.15044 -409.99794 0 1417100 -409.99794 -409.99794 0.0030482478 -0.00074495885 -0.013280646 0.023170348 -409.99794 0 1417200 -409.99794 -409.99794 -6.4900737e-05 0.00059678172 -0.00051338842 -0.0002780955 -409.99794 0 1417300 -409.99794 -409.99794 4.6893433e-06 9.074752e-06 2.1310699e-07 4.780171e-06 -409.99794 0 1417376 -409.99794 -409.99794 1.376124e-08 3.091442e-08 -5.6611791e-08 6.698109e-08 -409.99794 0 Loop time of 1.59135 on 1 procs for 900 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.996680459 -409.997937221 -409.997937221 Force two-norm initial, final = 0.528085 8.21464e-11 Force max component initial, final = 0.394803 5.74219e-11 Final line search alpha, max atom move = 1 5.74219e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3154 | 1.3154 | 1.3154 | 0.0 | 82.66 Neigh | 0.087214 | 0.087214 | 0.087214 | 0.0 | 5.48 Comm | 0.053461 | 0.053461 | 0.053461 | 0.0 | 3.36 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.00097132 | 0.00097132 | 0.00097132 | 0.0 | 0.06 Other | | 0.1341 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22792 ave 22792 max 22792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22792 Ave neighs/atom = 196.483 Neighbor list builds = 118 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417376 -410.05046 -410.05046 -75.193457 394.54655 -47.084026 -573.04289 -410.05046 0 1417400 -410.05216 -410.05216 -1.7759738 34.017411 61.497681 -100.84301 -410.05216 0 1417500 -410.05228 -410.05228 -22.182495 -23.722515 -36.108103 -6.716866 -410.05228 0 1417600 -410.0523 -410.0523 -5.6550952 -7.8512547 -10.518643 1.4046122 -410.0523 0 1417700 -410.0523 -410.0523 -2.2121229 -3.1934964 -3.8056672 0.36279485 -410.0523 0 1417800 -410.0523 -410.0523 0.61098219 1.5699378 -1.7324363 1.995445 -410.0523 0 1417900 -410.0523 -410.0523 0.45642259 0.70408419 0.25772743 0.40745613 -410.0523 0 1418000 -410.0523 -410.0523 0.055988231 0.068093557 -0.02318055 0.12305169 -410.0523 0 1418100 -410.0523 -410.0523 0.0054427639 0.0094442004 0.0029977244 0.0038863671 -410.0523 0 1418200 -410.0523 -410.0523 -1.1734821e-06 -2.7717702e-05 2.8506843e-05 -4.3095873e-06 -410.0523 0 1418300 -410.0523 -410.0523 2.6456726e-08 1.2782836e-07 -3.4289954e-09 -4.5029191e-08 -410.0523 0 1418400 -410.0523 -410.0523 7.1962521e-09 -4.0372274e-09 -9.5608464e-09 3.518683e-08 -410.0523 0 1418431 -410.0523 -410.0523 2.0639298e-08 2.3938834e-08 2.1408024e-08 1.6571035e-08 -410.0523 0 Loop time of 1.97048 on 1 procs for 1055 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.050457334 -410.052299826 -410.052299826 Force two-norm initial, final = 0.620449 3.10188e-11 Force max component initial, final = 0.49115 2.051e-11 Final line search alpha, max atom move = 1 2.051e-11 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5001 | 1.5001 | 1.5001 | 0.0 | 76.13 Neigh | 0.20438 | 0.20438 | 0.20438 | 0.0 | 10.37 Comm | 0.073471 | 0.073471 | 0.073471 | 0.0 | 3.73 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0011125 | 0.0011125 | 0.0011125 | 0.0 | 0.06 Other | | 0.1912 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22828 ave 22828 max 22828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22828 Ave neighs/atom = 196.793 Neighbor list builds = 286 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418431 -410.10906 -410.10906 -132.88806 347.2036 -82.499787 -663.36799 -410.10906 0 1418500 -410.11146 -410.11146 -0.85240814 4.965827 0.48740094 -8.0104524 -410.11146 0 1418600 -410.11148 -410.11148 0.56991946 -0.97871864 3.6553236 -0.96684662 -410.11148 0 1418700 -410.11148 -410.11148 -0.028113359 -0.016963029 -0.0028348114 -0.064542238 -410.11148 0 1418800 -410.11148 -410.11148 0.049097814 0.050547072 0.053558144 0.043188226 -410.11148 0 1418900 -410.11148 -410.11148 0.0019709832 -0.0048715426 0.010194543 0.00058994934 -410.11148 0 1419000 -410.11148 -410.11148 0.001657392 0.0018833052 -0.00079579805 0.0038846688 -410.11148 0 1419100 -410.11148 -410.11148 5.4130158e-05 0.00013753663 9.0536166e-05 -6.5682317e-05 -410.11148 0 1419200 -410.11148 -410.11148 1.549135e-06 1.5832588e-06 1.5748832e-06 1.4892631e-06 -410.11148 0 1419300 -410.11148 -410.11148 -8.6878552e-09 -1.1564591e-08 -8.8675216e-09 -5.6314532e-09 -410.11148 0 1419400 -410.11148 -410.11148 1.273938e-09 1.2346108e-09 1.9651222e-09 6.2208087e-10 -410.11148 0 1419470 -410.11148 -410.11148 2.5929387e-09 5.2214112e-09 1.7577038e-09 7.9970095e-10 -410.11148 0 Loop time of 1.72229 on 1 procs for 1039 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.109061565 -410.111482707 -410.111482707 Force two-norm initial, final = 0.672529 4.87457e-12 Force max component initial, final = 0.568512 4.47289e-12 Final line search alpha, max atom move = 1 4.47289e-12 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4303 | 1.4303 | 1.4303 | 0.0 | 83.05 Neigh | 0.026844 | 0.026844 | 0.026844 | 0.0 | 1.56 Comm | 0.087787 | 0.087787 | 0.087787 | 0.0 | 5.10 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.01 Modify | 0.0010951 | 0.0010951 | 0.0010951 | 0.0 | 0.06 Other | | 0.1761 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22636 ave 22636 max 22636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22636 Ave neighs/atom = 195.138 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419470 -410.16982 -410.16982 -185.47123 289.22268 -116.86578 -728.77059 -410.16982 0 1419500 -410.17246 -410.17246 -19.636233 -65.419764 33.691999 -27.180935 -410.17246 0 1419600 -410.17267 -410.17267 -8.2017598 -5.360128 -9.6640029 -9.5811485 -410.17267 0 1419700 -410.17267 -410.17267 2.1503927 3.2342513 -0.12981684 3.3467437 -410.17267 0 1419800 -410.17267 -410.17267 -0.077047672 -0.00087277311 -0.17024515 -0.06002509 -410.17267 0 1419900 -410.17267 -410.17267 -0.011422712 -0.012988569 -0.008751653 -0.012527915 -410.17267 0 1420000 -410.17267 -410.17267 -0.001197969 0.00050830441 -0.0027090981 -0.0013931135 -410.17267 0 1420100 -410.17267 -410.17267 -4.7093779e-05 -5.8600616e-05 -2.8799595e-05 -5.3881127e-05 -410.17267 0 1420200 -410.17267 -410.17267 -1.3657927e-06 -4.1364232e-05 -1.35125e-06 3.8618104e-05 -410.17267 0 1420300 -410.17267 -410.17267 4.3136703e-09 1.1158364e-08 -4.3278312e-09 6.1104783e-09 -410.17267 0 1420400 -410.17267 -410.17267 -1.5547243e-09 -5.1584185e-09 -9.7841434e-11 5.9208697e-10 -410.17267 0 1420500 -410.17267 -410.17267 -4.615563e-10 -2.4576603e-09 1.2777379e-09 -2.0474641e-10 -410.17267 0 1420511 -410.17267 -410.17267 4.586702e-10 2.267069e-09 -3.4157028e-10 -5.4948813e-10 -410.17267 0 Loop time of 2.15525 on 1 procs for 1041 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.169824074 -410.172670931 -410.172670931 Force two-norm initial, final = 0.708414 2.34641e-12 Force max component initial, final = 0.624469 1.94171e-12 Final line search alpha, max atom move = 1 1.94171e-12 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8282 | 1.8282 | 1.8282 | 0.0 | 84.83 Neigh | 0.04822 | 0.04822 | 0.04822 | 0.0 | 2.24 Comm | 0.075082 | 0.075082 | 0.075082 | 0.0 | 3.48 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.0010929 | 0.0010929 | 0.0010929 | 0.0 | 0.05 Other | | 0.2024 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22745 ave 22745 max 22745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22745 Ave neighs/atom = 196.078 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 : 1420511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420511 -410.23 -410.23 -191.78996 256.54664 -104.15333 -727.76321 -410.23 0 1420600 -410.2328 -410.2328 12.637263 15.141226 7.2680539 15.502509 -410.2328 0 1420700 -410.23281 -410.23281 -2.743288 -2.5837485 -4.8508964 -0.79521901 -410.23281 0 1420800 -410.23281 -410.23281 0.25103159 0.1525261 0.37156484 0.22900384 -410.23281 0 1420900 -410.23281 -410.23281 0.11413346 -0.21980609 -0.038230233 0.60043669 -410.23281 0 1421000 -410.23281 -410.23281 -0.044002179 -0.0052712057 -0.043425662 -0.083309669 -410.23281 0 1421100 -410.23281 -410.23281 -0.0068525919 0.00042986972 -0.0040782153 -0.01690943 -410.23281 0 1421200 -410.23281 -410.23281 -0.0033271784 -0.006686185 -0.0020225142 -0.0012728359 -410.23281 0 1421300 -410.23281 -410.23281 -1.2084433e-05 -8.3426799e-06 -1.5179299e-05 -1.2731319e-05 -410.23281 0 1421337 -410.23281 -410.23281 1.0807268e-07 7.6210913e-07 -7.992272e-07 3.6133611e-07 -410.23281 0 Loop time of 1.88211 on 1 procs for 826 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.230001934 -410.232807875 -410.232807875 Force two-norm initial, final = 0.695665 1.17485e-09 Force max component initial, final = 0.623483 6.84644e-10 Final line search alpha, max atom move = 1 6.84644e-10 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5226 | 1.5226 | 1.5226 | 0.0 | 80.90 Neigh | 0.10061 | 0.10061 | 0.10061 | 0.0 | 5.35 Comm | 0.058825 | 0.058825 | 0.058825 | 0.0 | 3.13 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.04 Other | | 0.1991 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22764 ave 22764 max 22764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22764 Ave neighs/atom = 196.241 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 : 1421337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421337 -410.28493 -410.28493 -180.84412 184.73701 -93.425375 -633.84399 -410.28493 0 1421400 -410.28711 -410.28711 5.163081 -6.2439227 8.0333759 13.69979 -410.28711 0 1421500 -410.28713 -410.28713 -0.91275181 -1.3195888 0.24195656 -1.6606232 -410.28713 0 1421600 -410.28713 -410.28713 2.8889205 2.5954122 3.2717548 2.7995945 -410.28713 0 1421700 -410.28713 -410.28713 -0.030468146 0.0030445718 0.084161923 -0.17861093 -410.28713 0 1421800 -410.28713 -410.28713 0.060179116 0.0045263259 0.094675662 0.081335362 -410.28713 0 1421900 -410.28713 -410.28713 0.035171446 0.10273133 0.017796923 -0.01501391 -410.28713 0 1422000 -410.28713 -410.28713 0.06290378 0.076241883 0.041799984 0.070669472 -410.28713 0 1422033 -410.28713 -410.28713 0.014404511 0.010926899 0.034276322 -0.0019896863 -410.28713 0 Loop time of 1.60624 on 1 procs for 696 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.284932429 -410.287131226 -410.287131226 Force two-norm initial, final = 0.597959 3.49501e-05 Force max component initial, final = 0.542911 2.93564e-05 Final line search alpha, max atom move = 1 2.93564e-05 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4254 | 1.4254 | 1.4254 | 0.0 | 88.74 Neigh | 0.02467 | 0.02467 | 0.02467 | 0.0 | 1.54 Comm | 0.054985 | 0.054985 | 0.054985 | 0.0 | 3.42 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.05 Other | | 0.1002 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22784 ave 22784 max 22784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22784 Ave neighs/atom = 196.414 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422033 -410.32808 -410.32808 -165.99211 110.30262 -83.161666 -525.11729 -410.32808 0 1422100 -410.32946 -410.32946 26.436414 41.824238 33.327712 4.1572932 -410.32946 0 1422200 -410.32946 -410.32946 -1.8505872 0.25804414 -1.4735577 -4.3362481 -410.32946 0 1422300 -410.32946 -410.32946 -0.059219617 -0.96412044 0.24330886 0.54315273 -410.32946 0 1422400 -410.32946 -410.32946 0.13589658 0.24181027 0.092578317 0.073301136 -410.32946 0 1422500 -410.32946 -410.32946 0.15433794 0.19524998 0.094766034 0.17299782 -410.32946 0 1422600 -410.32946 -410.32946 0.027196676 0.038528833 0.010146233 0.032914962 -410.32946 0 1422700 -410.32946 -410.32946 0.011497839 -0.0021847038 0.017988573 0.018689647 -410.32946 0 1422800 -410.32946 -410.32946 -0.020195978 0.02070906 -0.03341217 -0.047884824 -410.32946 0 1422834 -410.32946 -410.32946 -0.0084732219 5.3042124e-05 -0.015017715 -0.010454993 -410.32946 0 Loop time of 1.73275 on 1 procs for 801 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.3280825 -410.32946176 -410.32946176 Force two-norm initial, final = 0.485375 1.7569e-05 Force max component initial, final = 0.449701 1.28599e-05 Final line search alpha, max atom move = 1 1.28599e-05 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4624 | 1.4624 | 1.4624 | 0.0 | 84.40 Neigh | 0.020546 | 0.020546 | 0.020546 | 0.0 | 1.19 Comm | 0.04786 | 0.04786 | 0.04786 | 0.0 | 2.76 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.05 Other | | 0.2009 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 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 : 1422834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422834 -410.35313 -410.35313 -136.59885 12.336239 -47.593045 -374.53974 -410.35313 0 1422900 -410.35369 -410.35369 -2.0993636 -9.2628522 -2.5864682 5.5512295 -410.35369 0 1423000 -410.3537 -410.3537 2.1553294 2.3247856 2.4057486 1.7354541 -410.3537 0 1423100 -410.3537 -410.3537 1.5336988 2.6949989 1.1700715 0.73602597 -410.3537 0 1423200 -410.3537 -410.3537 2.0295255 1.987366 10.916943 -6.8157329 -410.3537 0 1423300 -410.3537 -410.3537 0.10794051 0.40807629 0.15948178 -0.24373653 -410.3537 0 1423400 -410.3537 -410.3537 -0.057127772 -0.092800529 -0.050260046 -0.028322739 -410.3537 0 1423500 -410.3537 -410.3537 0.022489375 0.02788622 -0.019842932 0.059424836 -410.3537 0 1423589 -410.3537 -410.3537 -0.0062142482 -0.027262457 0.010915405 -0.0022956926 -410.3537 0 Loop time of 1.42806 on 1 procs for 755 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.353132801 -410.353701958 -410.353701958 Force two-norm initial, final = 0.334402 2.72518e-05 Force max component initial, final = 0.320701 2.33393e-05 Final line search alpha, max atom move = 1 2.33393e-05 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2098 | 1.2098 | 1.2098 | 0.0 | 84.71 Neigh | 0.035455 | 0.035455 | 0.035455 | 0.0 | 2.48 Comm | 0.027807 | 0.027807 | 0.027807 | 0.0 | 1.95 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.06 Other | | 0.154 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 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 : 1423589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423589 -410.35657 -410.35657 -73.274667 -92.382396 -9.4050962 -118.03651 -410.35657 0 1423600 -410.35662 -410.35662 -0.83980748 -8.0601287 0.44478164 5.0959246 -410.35662 0 1423700 -410.35664 -410.35664 -4.254318 -3.3657914 -0.60700146 -8.7901611 -410.35664 0 1423800 -410.35664 -410.35664 -0.13195151 0.51108373 -0.59059527 -0.31634298 -410.35664 0 1423900 -410.35664 -410.35664 0.15235307 0.1886672 -0.026128737 0.29452075 -410.35664 0 1424000 -410.35664 -410.35664 0.056455496 0.094888691 0.085125188 -0.010647391 -410.35664 0 1424100 -410.35664 -410.35664 0.18688623 0.19771104 0.085965627 0.27698203 -410.35664 0 1424200 -410.35664 -410.35664 0.039999013 0.011457582 0.029020702 0.079518755 -410.35664 0 1424300 -410.35664 -410.35664 0.049624115 0.0697495 0.014175054 0.06494779 -410.35664 0 1424349 -410.35664 -410.35664 -0.040242894 -0.039855275 0.0030860045 -0.083959413 -410.35664 0 Loop time of 1.53117 on 1 procs for 760 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.356572331 -410.356637935 -410.356637935 Force two-norm initial, final = 0.131214 8.31075e-05 Force max component initial, final = 0.101058 7.18818e-05 Final line search alpha, max atom move = 1 7.18818e-05 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.312 | 1.312 | 1.312 | 0.0 | 85.68 Neigh | 0.012587 | 0.012587 | 0.012587 | 0.0 | 0.82 Comm | 0.058838 | 0.058838 | 0.058838 | 0.0 | 3.84 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.06 Other | | 0.1467 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 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 : 1424349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424349 -410.33761 -410.33761 9.5814849 -183.88627 34.688002 177.94272 -410.33761 0 1424400 -410.33789 -410.33789 -0.25569989 0.79444836 -1.1527506 -0.4087974 -410.33789 0 1424500 -410.33789 -410.33789 -1.7301856 -2.1797443 -0.046843727 -2.9639689 -410.33789 0 1424600 -410.33789 -410.33789 -0.62741886 -0.61544816 -0.34042834 -0.92638008 -410.33789 0 1424700 -410.33789 -410.33789 -0.43856271 -0.50769518 -0.35380574 -0.4541872 -410.33789 0 1424800 -410.33789 -410.33789 0.40342911 -0.21935884 1.0164755 0.41317064 -410.33789 0 1424900 -410.33789 -410.33789 0.093760071 0.27536506 0.017095033 -0.01117988 -410.33789 0 1425000 -410.33789 -410.33789 -0.0012069199 -0.0015974379 -0.00023113604 -0.0017921859 -410.33789 0 1425100 -410.33789 -410.33789 5.8975845e-06 -0.00018727781 0.00027738032 -7.2409753e-05 -410.33789 0 1425200 -410.33789 -410.33789 -3.0852713e-08 -1.0381852e-07 -4.7066189e-07 4.8192227e-07 -410.33789 0 1425300 -410.33789 -410.33789 -3.0318837e-09 -1.3219163e-08 1.3306575e-08 -9.1830621e-09 -410.33789 0 1425360 -410.33789 -410.33789 -2.2531843e-09 -1.6730964e-09 -3.7904875e-09 -1.295969e-09 -410.33789 0 Loop time of 2.34723 on 1 procs for 1011 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.337614594 -410.337894903 -410.337894903 Force two-norm initial, final = 0.23144 4.41107e-12 Force max component initial, final = 0.157428 3.24493e-12 Final line search alpha, max atom move = 1 3.24493e-12 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0845 | 2.0845 | 2.0845 | 0.0 | 88.81 Neigh | 0.008491 | 0.008491 | 0.008491 | 0.0 | 0.36 Comm | 0.056983 | 0.056983 | 0.056983 | 0.0 | 2.43 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.0011115 | 0.0011115 | 0.0011115 | 0.0 | 0.05 Other | | 0.1959 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1425360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425360 -410.29791 -410.29791 104.38537 -226.91711 84.709785 455.36344 -410.29791 0 1425400 -410.29904 -410.29904 4.3955882 -40.369895 -5.5339306 59.09059 -410.29904 0 1425500 -410.29908 -410.29908 0.30112767 0.72127806 -0.15452953 0.33663447 -410.29908 0 1425600 -410.29908 -410.29908 -0.46412815 -0.220551 -0.26016304 -0.91167041 -410.29908 0 1425700 -410.29908 -410.29908 -0.22231678 -1.13956 -0.084417575 0.55702726 -410.29908 0 1425800 -410.29908 -410.29908 -0.27382402 -0.39655764 -0.03410964 -0.39080478 -410.29908 0 1425900 -410.29908 -410.29908 -0.19833985 -0.33085838 -0.13725749 -0.12690368 -410.29908 0 1426000 -410.29908 -410.29908 -0.0066527819 -0.0041417075 -0.011449098 -0.0043675398 -410.29908 0 1426002 -410.29908 -410.29908 -0.0013878366 -0.0029924642 0.0031030947 -0.0042741401 -410.29908 0 Loop time of 1.36954 on 1 procs for 642 steps with 116 atoms 54.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.297905115 -410.299076296 -410.299076296 Force two-norm initial, final = 0.462594 6.56422e-06 Force max component initial, final = 0.389849 3.65879e-06 Final line search alpha, max atom move = 1 3.65879e-06 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1775 | 1.1775 | 1.1775 | 0.0 | 85.98 Neigh | 0.021209 | 0.021209 | 0.021209 | 0.0 | 1.55 Comm | 0.037762 | 0.037762 | 0.037762 | 0.0 | 2.76 Output | 0.012503 | 0.012503 | 0.012503 | 0.0 | 0.91 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.05 Other | | 0.1199 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426002 -410.24324 -410.24324 188.31617 -212.89296 100.34934 677.49214 -410.24324 0 1426100 -410.24553 -410.24553 0.15165916 -2.1555956 -0.1974087 2.8079818 -410.24553 0 1426200 -410.24554 -410.24554 0.097728871 0.41719063 0.93760352 -1.0616075 -410.24554 0 1426300 -410.24554 -410.24554 -0.39485548 -0.41243267 -0.13152098 -0.6406128 -410.24554 0 1426400 -410.24554 -410.24554 0.37419789 -0.56136528 1.3531979 0.33076108 -410.24554 0 1426481 -410.24554 -410.24554 -0.073258424 -0.014588375 -0.13923659 -0.065950306 -410.24554 0 Loop time of 0.790855 on 1 procs for 479 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.243240215 -410.245539022 -410.245539022 Force two-norm initial, final = 0.643602 0.000132767 Force max component initial, final = 0.580073 0.000119222 Final line search alpha, max atom move = 1 0.000119222 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64812 | 0.64812 | 0.64812 | 0.0 | 81.95 Neigh | 0.030354 | 0.030354 | 0.030354 | 0.0 | 3.84 Comm | 0.048683 | 0.048683 | 0.048683 | 0.0 | 6.16 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.01 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.06 Other | | 0.06312 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22760 ave 22760 max 22760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22760 Ave neighs/atom = 196.207 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 : 1426481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426481 -410.1805 -410.1805 221.12835 -284.48047 132.85662 815.0089 -410.1805 0 1426500 -410.18319 -410.18319 -25.858295 -23.896781 -154.2406 100.5625 -410.18319 0 1426600 -410.18362 -410.18362 4.887685 -0.44952818 -7.2639204 22.376504 -410.18362 0 1426700 -410.18364 -410.18364 7.1036187 3.8859046 2.7735625 14.651389 -410.18364 0 1426800 -410.18364 -410.18364 1.889745 0.89414471 0.55639579 4.2186944 -410.18364 0 1426900 -410.18364 -410.18364 -0.11348159 -0.19155805 -0.097152733 -0.051734001 -410.18364 0 1427000 -410.18364 -410.18364 -0.22298967 -0.41190952 -0.14484238 -0.11221711 -410.18364 0 1427100 -410.18364 -410.18364 0.0089022577 0.010530672 0.0026749221 0.013501179 -410.18364 0 1427200 -410.18364 -410.18364 -0.0041706178 -0.0042828773 -0.0042454589 -0.0039835171 -410.18364 0 1427300 -410.18364 -410.18364 -0.0035870979 -0.0014316346 -0.00083662161 -0.0084930375 -410.18364 0 1427400 -410.18364 -410.18364 -0.0028632255 -0.0046926354 -0.0045406749 0.00064363386 -410.18364 0 1427500 -410.18364 -410.18364 -0.0035522076 -0.0030257937 -0.0010303092 -0.00660052 -410.18364 0 1427600 -410.18364 -410.18364 5.2607633e-05 -0.00011465921 -7.2163637e-05 0.00034464574 -410.18364 0 1427700 -410.18364 -410.18364 4.4360817e-05 4.3850028e-05 5.6229342e-05 3.3003082e-05 -410.18364 0 1427800 -410.18364 -410.18364 1.1757222e-07 -1.0077843e-08 3.2584608e-07 3.6948409e-08 -410.18364 0 1427891 -410.18364 -410.18364 -3.3262199e-08 -3.1883939e-08 2.7884741e-08 -9.5787401e-08 -410.18364 0 Loop time of 2.90272 on 1 procs for 1410 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.180501026 -410.183641617 -410.183641617 Force two-norm initial, final = 0.780663 9.00833e-11 Force max component initial, final = 0.697927 8.20143e-11 Final line search alpha, max atom move = 1 8.20143e-11 Iterations, force evaluations = 1410 2820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.299 | 2.299 | 2.299 | 0.0 | 79.20 Neigh | 0.19481 | 0.19481 | 0.19481 | 0.0 | 6.71 Comm | 0.083367 | 0.083367 | 0.083367 | 0.0 | 2.87 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.01 Modify | 0.0014465 | 0.0014465 | 0.0014465 | 0.0 | 0.05 Other | | 0.3238 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22652 ave 22652 max 22652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22652 Ave neighs/atom = 195.276 Neighbor list builds = 270 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427891 -410.11514 -410.11514 245.74718 -301.96868 156.41006 882.80017 -410.11514 0 1427900 -410.11776 -410.11776 -189.27674 -226.94898 -321.33408 -19.547157 -410.11776 0 1428000 -410.11852 -410.11852 -22.563657 -10.851516 2.1855343 -59.024989 -410.11852 0 1428100 -410.11862 -410.11862 -10.450219 -4.3456916 2.1624684 -29.167434 -410.11862 0 1428200 -410.11864 -410.11864 -5.330211 -2.1554247 1.1994114 -15.03462 -410.11864 0 1428300 -410.11866 -410.11866 -2.2026309 -1.2199737 -0.34216711 -5.045752 -410.11866 0 1428400 -410.11866 -410.11866 -0.9977739 -0.50145836 -0.034526351 -2.457337 -410.11866 0 1428500 -410.11866 -410.11866 -0.80156285 -0.37524733 0.03895055 -2.0683918 -410.11866 0 1428600 -410.11866 -410.11866 0.80769401 0.9194827 1.2740795 0.2295198 -410.11866 0 1428700 -410.11866 -410.11866 0.58765101 0.70894451 1.0231893 0.030819167 -410.11866 0 1428800 -410.11866 -410.11866 0.31758565 0.37296543 0.52918095 0.050610576 -410.11866 0 1428900 -410.11866 -410.11866 0.23460626 -0.16142238 0.53713342 0.32810773 -410.11866 0 1429000 -410.11866 -410.11866 0.0013574626 0.050759059 -0.015826368 -0.030860303 -410.11866 0 1429100 -410.11866 -410.11866 0.02007624 0.03361391 0.028540236 -0.0019254267 -410.11866 0 1429200 -410.11866 -410.11866 0.0035924088 0.0064052879 0.0051905956 -0.00081865716 -410.11866 0 1429300 -410.11866 -410.11866 0.00014840383 -0.0015254204 -0.0013417085 0.0033123404 -410.11866 0 1429400 -410.11866 -410.11866 0.0013510498 0.0021775793 0.0010229969 0.00085257314 -410.11866 0 1429482 -410.11866 -410.11866 3.057871e-05 0.00017961517 -9.0497519e-05 2.6184753e-06 -410.11866 0 Loop time of 2.4272 on 1 procs for 1591 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.115137095 -410.118656665 -410.118656665 Force two-norm initial, final = 0.843779 2.01752e-07 Force max component initial, final = 0.756129 1.53922e-07 Final line search alpha, max atom move = 1 1.53922e-07 Iterations, force evaluations = 1591 3182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8322 | 1.8322 | 1.8322 | 0.0 | 75.49 Neigh | 0.33342 | 0.33342 | 0.33342 | 0.0 | 13.74 Comm | 0.074287 | 0.074287 | 0.074287 | 0.0 | 3.06 Output | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.01 Modify | 0.0016553 | 0.0016553 | 0.0016553 | 0.0 | 0.07 Other | | 0.1852 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22872 ave 22872 max 22872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22872 Ave neighs/atom = 197.172 Neighbor list builds = 634 Dangerous builds = 594 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429482 -410.05211 -410.05211 233.83991 -291.90106 120.05937 873.36141 -410.05211 0 1429500 -410.05501 -410.05501 -24.750877 43.859265 -81.490632 -36.621263 -410.05501 0 1429600 -410.05534 -410.05534 26.931481 28.096445 46.876215 5.8217836 -410.05534 0 1429700 -410.05537 -410.05537 6.7184378 8.1217783 12.160121 -0.1265857 -410.05537 0 1429800 -410.05538 -410.05538 1.7754414 2.2084456 3.5299718 -0.4120932 -410.05538 0 1429900 -410.05538 -410.05538 2.1225903 2.5468969 3.9683794 -0.14750557 -410.05538 0 1430000 -410.05538 -410.05538 0.76192202 0.94865522 1.5191228 -0.18201195 -410.05538 0 1430100 -410.05538 -410.05538 0.48613946 0.55148216 0.81991777 0.087018434 -410.05538 0 1430200 -410.05538 -410.05538 0.41557393 0.50403386 0.79635801 -0.05367006 -410.05538 0 1430300 -410.05538 -410.05538 0.18633208 0.21303206 0.31921362 0.026750565 -410.05538 0 1430400 -410.05538 -410.05538 0.0051518685 0.012254781 0.0071336047 -0.0039327801 -410.05538 0 1430500 -410.05538 -410.05538 0.0025068747 0.0018971948 0.0024863798 0.0031370494 -410.05538 0 1430600 -410.05538 -410.05538 1.6944671e-05 3.4650225e-05 7.0720088e-06 9.1117794e-06 -410.05538 0 1430610 -410.05538 -410.05538 -3.1464191e-06 -3.3102688e-06 -3.6200032e-06 -2.5089853e-06 -410.05538 0 Loop time of 1.60998 on 1 procs for 1128 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.052105276 -410.055377681 -410.055377681 Force two-norm initial, final = 0.827389 7.19027e-09 Force max component initial, final = 0.748211 3.10161e-09 Final line search alpha, max atom move = 1 3.10161e-09 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.212 | 1.212 | 1.212 | 0.0 | 75.28 Neigh | 0.20349 | 0.20349 | 0.20349 | 0.0 | 12.64 Comm | 0.069333 | 0.069333 | 0.069333 | 0.0 | 4.31 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.02 Modify | 0.0012233 | 0.0012233 | 0.0012233 | 0.0 | 0.08 Other | | 0.1237 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22852 ave 22852 max 22852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22852 Ave neighs/atom = 197 Neighbor list builds = 396 Dangerous builds = 360 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1430610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430610 -409.99479 -409.99479 176.56212 -317.98859 64.448628 783.22632 -409.99479 0 1430700 -409.9973 -409.9973 8.2981457 5.4327668 -12.33716 31.798831 -409.9973 0 1430800 -409.99736 -409.99736 7.0571939 2.3696366 -0.059695336 18.86164 -409.99736 0 1430900 -409.99736 -409.99736 2.4617059 1.3956811 0.49316817 5.4962685 -409.99736 0 1431000 -409.99736 -409.99736 -1.649589 -2.0761768 -3.10279 0.23019977 -409.99736 0 1431100 -409.99736 -409.99736 -0.71010565 -0.80534369 -1.2021921 -0.12278119 -409.99736 0 1431200 -409.99736 -409.99736 -0.65280465 -0.80997389 -1.2805061 0.13206606 -409.99736 0 1431300 -409.99736 -409.99736 -0.50153662 -0.59948495 -0.92650143 0.021376504 -409.99736 0 1431400 -409.99736 -409.99736 0.12403932 0.14656871 0.22411098 0.0014382727 -409.99736 0 1431500 -409.99736 -409.99736 -0.011794787 0.017769741 0.013262264 -0.066416365 -409.99736 0 1431600 -409.99736 -409.99736 -0.024024058 -0.0081423163 -0.02793869 -0.035991169 -409.99736 0 1431700 -409.99736 -409.99736 0.0012371426 0.00066406926 0.0048202704 -0.0017729118 -409.99736 0 1431800 -409.99736 -409.99736 0.00018668009 0.0002141909 0.00015663841 0.00018921095 -409.99736 0 1431900 -409.99736 -409.99736 0.00039479105 0.00045388105 0.00026403224 0.00046645986 -409.99736 0 1432000 -409.99736 -409.99736 2.0090973e-05 -0.00021097818 0.00015308863 0.00011816248 -409.99736 0 1432100 -409.99736 -409.99736 1.6098734e-07 4.0803649e-07 4.1393493e-08 3.3532036e-08 -409.99736 0 1432200 -409.99736 -409.99736 -1.4648211e-09 3.0678667e-08 1.7362162e-08 -5.2435292e-08 -409.99736 0 1432236 -409.99736 -409.99736 3.8576007e-08 -4.0045708e-09 8.5126153e-08 3.460644e-08 -409.99736 0 Loop time of 2.56608 on 1 procs for 1626 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.994786991 -409.997362026 -409.997362026 Force two-norm initial, final = 0.754229 8.1165e-11 Force max component initial, final = 0.67113 7.29494e-11 Final line search alpha, max atom move = 1 7.29494e-11 Iterations, force evaluations = 1626 3252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0952 | 2.0952 | 2.0952 | 0.0 | 81.65 Neigh | 0.19744 | 0.19744 | 0.19744 | 0.0 | 7.69 Comm | 0.075072 | 0.075072 | 0.075072 | 0.0 | 2.93 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.01 Modify | 0.0017385 | 0.0017385 | 0.0017385 | 0.0 | 0.07 Other | | 0.1963 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22860 ave 22860 max 22860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22860 Ave neighs/atom = 197.069 Neighbor list builds = 304 Dangerous builds = 276 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432236 -409.94536 -409.94536 136.44192 -286.19158 37.634905 657.88244 -409.94536 0 1432300 -409.94711 -409.94711 -24.050469 -12.716799 4.1774071 -63.612016 -409.94711 0 1432400 -409.94718 -409.94718 -8.6180682 -3.5732219 0.047945662 -22.328928 -409.94718 0 1432500 -409.94719 -409.94719 -4.1130524 -2.3853562 -0.92736861 -9.0264322 -409.94719 0 1432600 -409.94719 -409.94719 -0.23216675 0.53480889 1.6383254 -2.8696345 -409.94719 0 1432700 -409.9472 -409.9472 0.30098413 0.13558233 -0.011466624 0.77883667 -409.9472 0 1432800 -409.9472 -409.9472 0.76597882 0.44279502 0.17378249 1.6813589 -409.9472 0 1432900 -409.9472 -409.9472 0.6058045 0.31298564 0.055045262 1.4493826 -409.9472 0 1433000 -409.9472 -409.9472 0.098624632 0.14569192 0.24393358 -0.093751608 -409.9472 0 1433100 -409.9472 -409.9472 0.0051287821 -0.0050440843 -0.028341632 0.048772063 -409.9472 0 1433200 -409.9472 -409.9472 0.0036833338 0.0048628944 0.0053149937 0.00087211341 -409.9472 0 1433300 -409.9472 -409.9472 0.0071630016 0.0066048318 0.006571698 0.0083124752 -409.9472 0 1433400 -409.9472 -409.9472 2.6423647e-06 1.255134e-05 -7.0685508e-06 2.4443046e-06 -409.9472 0 1433500 -409.9472 -409.9472 7.5893027e-07 1.5983521e-06 3.503499e-07 3.2808882e-07 -409.9472 0 1433587 -409.9472 -409.9472 -1.9122377e-08 -2.7059989e-08 -1.7480612e-08 -1.2826532e-08 -409.9472 0 Loop time of 2.6714 on 1 procs for 1351 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.945363977 -409.947195705 -409.947195705 Force two-norm initial, final = 0.639373 3.10559e-11 Force max component initial, final = 0.563815 2.31983e-11 Final line search alpha, max atom move = 1 2.31983e-11 Iterations, force evaluations = 1351 2702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8491 | 1.8491 | 1.8491 | 0.0 | 69.22 Neigh | 0.50397 | 0.50397 | 0.50397 | 0.0 | 18.87 Comm | 0.10811 | 0.10811 | 0.10811 | 0.0 | 4.05 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.01 Modify | 0.0013816 | 0.0013816 | 0.0013816 | 0.0 | 0.05 Other | | 0.2085 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22856 ave 22856 max 22856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22856 Ave neighs/atom = 197.034 Neighbor list builds = 436 Dangerous builds = 404 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433587 -409.90509 -409.90509 88.641259 -239.62736 8.2870796 497.26405 -409.90509 0 1433600 -409.906 -409.906 -148.31804 -208.40195 -242.84824 6.2960744 -409.906 0 1433700 -409.90618 -409.90618 -21.10761 -23.990431 -36.450965 -2.8814343 -409.90618 0 1433800 -409.9062 -409.9062 -9.0385544 -11.334523 -16.024399 0.24325871 -409.9062 0 1433900 -409.90621 -409.90621 -1.6790532 -2.2509803 -3.3672825 0.58110307 -409.90621 0 1434000 -409.90621 -409.90621 2.2529277 3.0480204 4.5815523 -0.87078946 -409.90621 0 1434100 -409.90621 -409.90621 1.4782799 1.923634 2.8246475 -0.31344184 -409.90621 0 1434200 -409.90621 -409.90621 0.97206899 1.209021 1.7415923 -0.034406319 -409.90621 0 1434300 -409.90621 -409.90621 0.15260826 0.18243873 0.25681733 0.018568722 -409.90621 0 1434400 -409.90621 -409.90621 0.0016171237 0.00065746079 0.0024671416 0.0017267688 -409.90621 0 1434500 -409.90621 -409.90621 0.00040325168 0.00020243019 0.00066924522 0.00033807964 -409.90621 0 1434600 -409.90621 -409.90621 1.0539315e-06 1.4596474e-06 1.097857e-06 6.0429016e-07 -409.90621 0 1434700 -409.90621 -409.90621 1.1149725e-07 1.0870434e-07 1.0085063e-07 1.2493678e-07 -409.90621 0 1434800 -409.90621 -409.90621 -3.4244227e-09 5.3707005e-09 -1.1693424e-08 -3.9505442e-09 -409.90621 0 1434812 -409.90621 -409.90621 2.1937439e-09 8.652234e-10 2.3159741e-09 3.4000343e-09 -409.90621 0 Loop time of 2.30747 on 1 procs for 1225 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.905087775 -409.906208376 -409.906208376 Force two-norm initial, final = 0.492351 4.21367e-12 Force max component initial, final = 0.426217 2.91391e-12 Final line search alpha, max atom move = 1 2.91391e-12 Iterations, force evaluations = 1225 2450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7471 | 1.7471 | 1.7471 | 0.0 | 75.71 Neigh | 0.32261 | 0.32261 | 0.32261 | 0.0 | 13.98 Comm | 0.097589 | 0.097589 | 0.097589 | 0.0 | 4.23 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.01 Modify | 0.0013001 | 0.0013001 | 0.0013001 | 0.0 | 0.06 Other | | 0.1386 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22844 ave 22844 max 22844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22844 Ave neighs/atom = 196.931 Neighbor list builds = 394 Dangerous builds = 359 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434812 -409.87534 -409.87534 51.245782 -176.32351 -11.416255 341.47711 -409.87534 0 1434900 -409.87588 -409.87588 -7.9203683 -3.3316756 1.0507814 -21.480211 -409.87588 0 1435000 -409.8759 -409.8759 -3.9856747 -1.5232851 -0.18995549 -10.243783 -409.8759 0 1435100 -409.8759 -409.8759 -1.2831902 -0.60823526 -0.20151974 -3.0398156 -409.8759 0 1435200 -409.8759 -409.8759 0.18256015 0.079960701 0.017105343 0.45061442 -409.8759 0 1435300 -409.8759 -409.8759 0.40823928 0.22437113 0.12991544 0.87043126 -409.8759 0 1435400 -409.8759 -409.8759 0.28947624 0.10309295 -0.018817575 0.78415335 -409.8759 0 1435500 -409.8759 -409.8759 0.1938761 0.088542639 0.025006866 0.4680788 -409.8759 0 1435600 -409.8759 -409.8759 -0.040163843 -0.012355967 -0.13137778 0.023242222 -409.8759 0 1435700 -409.8759 -409.8759 0.0086299673 0.0054247219 0.011495527 0.0089696527 -409.8759 0 1435800 -409.8759 -409.8759 0.00083429418 0.0022960473 -0.0020606257 0.0022674609 -409.8759 0 1435900 -409.8759 -409.8759 5.4014911e-06 0.00011192387 0.00010310391 -0.0001988233 -409.8759 0 1436000 -409.8759 -409.8759 1.1254066e-06 -1.8132111e-05 1.384361e-05 7.6647202e-06 -409.8759 0 1436100 -409.8759 -409.8759 -1.422353e-08 1.1639198e-07 -1.0390512e-07 -5.5157448e-08 -409.8759 0 1436200 -409.8759 -409.8759 -2.9944744e-09 -5.1867691e-09 4.4181384e-09 -8.2147924e-09 -409.8759 0 1436270 -409.8759 -409.8759 -3.0464608e-09 -5.069496e-09 -4.7541012e-09 6.8421482e-10 -409.8759 0 Loop time of 2.19633 on 1 procs for 1458 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.875335062 -409.875899842 -409.875899842 Force two-norm initial, final = 0.343675 6.22738e-12 Force max component initial, final = 0.292715 4.34629e-12 Final line search alpha, max atom move = 1 4.34629e-12 Iterations, force evaluations = 1458 2916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7703 | 1.7703 | 1.7703 | 0.0 | 80.60 Neigh | 0.14865 | 0.14865 | 0.14865 | 0.0 | 6.77 Comm | 0.089703 | 0.089703 | 0.089703 | 0.0 | 4.08 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.01 Modify | 0.001483 | 0.001483 | 0.001483 | 0.0 | 0.07 Other | | 0.1859 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22840 ave 22840 max 22840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22840 Ave neighs/atom = 196.897 Neighbor list builds = 276 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436270 -409.85718 -409.85718 25.926174 -97.905796 -21.234979 196.9193 -409.85718 0 1436300 -409.85736 -409.85736 -10.945643 -18.723416 -5.2552875 -8.8582245 -409.85736 0 1436400 -409.85737 -409.85737 -2.4999543 -3.2030859 -4.2147288 -0.08204828 -409.85737 0 1436500 -409.85737 -409.85737 -2.6773729 -3.6318494 -4.8361823 0.43591305 -409.85737 0 1436600 -409.85737 -409.85737 -0.50988688 -0.70241624 -0.93982826 0.11258388 -409.85737 0 1436700 -409.85737 -409.85737 -0.095873975 -0.042077534 -0.012798867 -0.23274552 -409.85737 0 1436800 -409.85737 -409.85737 0.018421678 -0.0067308626 -0.06153995 0.12353585 -409.85737 0 1436900 -409.85737 -409.85737 -0.0067968368 -0.017377125 -0.013976073 0.010962687 -409.85737 0 1437000 -409.85737 -409.85737 -0.0011399749 -0.0061020312 -0.0025248348 0.0052069414 -409.85737 0 1437100 -409.85737 -409.85737 -0.0010774969 -0.0036864574 0.00072913682 -0.00027517004 -409.85737 0 1437200 -409.85737 -409.85737 -6.2984773e-05 -0.00014174549 8.0409714e-05 -0.00012761854 -409.85737 0 1437294 -409.85737 -409.85737 -6.1854616e-05 -3.1006227e-05 -0.00011232267 -4.2234955e-05 -409.85737 0 Loop time of 1.55646 on 1 procs for 1024 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.857176115 -409.857374762 -409.857374762 Force two-norm initial, final = 0.198131 1.09598e-07 Force max component initial, final = 0.16881 9.62925e-08 Final line search alpha, max atom move = 1 9.62925e-08 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3501 | 1.3501 | 1.3501 | 0.0 | 86.74 Neigh | 0.029972 | 0.029972 | 0.029972 | 0.0 | 1.93 Comm | 0.05124 | 0.05124 | 0.05124 | 0.0 | 3.29 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.0010715 | 0.0010715 | 0.0010715 | 0.0 | 0.07 Other | | 0.1239 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22832 ave 22832 max 22832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22832 Ave neighs/atom = 196.828 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437294 -409.85107 -409.85107 11.129351 -9.0743081 -22.731319 65.193681 -409.85107 0 1437300 -409.85109 -409.85109 2.5924806 -2.5203477 5.6156496 4.68214 -409.85109 0 1437400 -409.85109 -409.85109 0.70643243 0.31446588 0.024288208 1.7805432 -409.85109 0 1437500 -409.85109 -409.85109 0.54600028 0.2262069 0.2156866 1.1961073 -409.85109 0 1437600 -409.85109 -409.85109 0.34112867 0.11742468 0.019812502 0.88614882 -409.85109 0 1437700 -409.85109 -409.85109 0.25470455 -0.060643134 0.88929192 -0.064535138 -409.85109 0 1437800 -409.85109 -409.85109 -0.0082425279 -0.19226636 0.1017769 0.06576187 -409.85109 0 1437900 -409.85109 -409.85109 0.010394344 0.004534301 0.015972018 0.010676712 -409.85109 0 1438000 -409.85109 -409.85109 0.003643097 0.0030726628 0.0059011912 0.001955437 -409.85109 0 1438100 -409.85109 -409.85109 0.00038850257 -0.00045569929 0.0031321466 -0.0015109396 -409.85109 0 1438143 -409.85109 -409.85109 -0.00041551069 -0.00044564157 -0.00044131124 -0.00035957927 -409.85109 0 Loop time of 1.20733 on 1 procs for 849 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.851067578 -409.851092955 -409.851092955 Force two-norm initial, final = 0.0632043 1.07103e-06 Force max component initial, final = 0.0558895 3.82047e-07 Final line search alpha, max atom move = 1 3.82047e-07 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0587 | 1.0587 | 1.0587 | 0.0 | 87.69 Neigh | 0.0050292 | 0.0050292 | 0.0050292 | 0.0 | 0.42 Comm | 0.030216 | 0.030216 | 0.030216 | 0.0 | 2.50 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.0010107 | 0.0010107 | 0.0010107 | 0.0 | 0.08 Other | | 0.1121 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22848 ave 22848 max 22848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22848 Ave neighs/atom = 196.966 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438143 -409.85716 -409.85716 -7.7533594 81.094748 -32.190926 -72.1639 -409.85716 0 1438200 -409.8572 -409.8572 7.4463569 8.6114871 9.8263 3.9012836 -409.8572 0 1438300 -409.8572 -409.8572 -0.080788158 0.2276787 -1.0038812 0.53383807 -409.8572 0 1438400 -409.8572 -409.8572 -0.11635879 0.08871549 -0.0091692605 -0.42862261 -409.8572 0 1438500 -409.8572 -409.8572 0.02186578 0.016051135 0.036403864 0.01314234 -409.8572 0 1438600 -409.8572 -409.8572 -0.017281091 -0.028734649 -0.012294704 -0.010813919 -409.8572 0 1438700 -409.8572 -409.8572 0.0061476443 -0.017367367 0.009694831 0.026115469 -409.8572 0 1438800 -409.8572 -409.8572 0.00041137823 0.00086546166 0.00099121787 -0.00062254484 -409.8572 0 1438900 -409.8572 -409.8572 3.8744665e-05 0.00043199547 0.00025712778 -0.00057288925 -409.8572 0 1439000 -409.8572 -409.8572 8.8112376e-07 1.4268591e-06 5.8649421e-07 6.3001802e-07 -409.8572 0 1439100 -409.8572 -409.8572 6.8323702e-09 2.6542444e-09 -3.7530115e-09 2.1595878e-08 -409.8572 0 1439200 -409.8572 -409.8572 -1.0115868e-09 -3.7115998e-09 7.905883e-09 -7.2290437e-09 -409.8572 0 1439213 -409.8572 -409.8572 -1.038949e-08 -1.1363259e-08 -6.9883791e-09 -1.2816831e-08 -409.8572 0 Loop time of 2.62541 on 1 procs for 1070 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.857162906 -409.857199996 -409.857199996 Force two-norm initial, final = 0.100018 1.59708e-11 Force max component initial, final = 0.0695223 1.09881e-11 Final line search alpha, max atom move = 1 1.09881e-11 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2849 | 2.2849 | 2.2849 | 0.0 | 87.03 Neigh | 0.020647 | 0.020647 | 0.020647 | 0.0 | 0.79 Comm | 0.077988 | 0.077988 | 0.077988 | 0.0 | 2.97 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.01 Modify | 0.0012548 | 0.0012548 | 0.0012548 | 0.0 | 0.05 Other | | 0.2404 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22824 ave 22824 max 22824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22824 Ave neighs/atom = 196.759 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 : 1439213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439213 -409.8754 -409.8754 -25.603808 171.18261 -42.617292 -205.37674 -409.8754 0 1439300 -409.87562 -409.87562 -7.8977947 -11.398409 -11.149561 -1.1454137 -409.87562 0 1439400 -409.87563 -409.87563 4.033107 2.2923855 2.3257229 7.4812127 -409.87563 0 1439500 -409.87563 -409.87563 0.24216114 0.025238548 0.6767409 0.024503971 -409.87563 0 1439600 -409.87563 -409.87563 -0.3530519 0.15212136 -0.45967663 -0.75160043 -409.87563 0 1439700 -409.87563 -409.87563 -0.0022053332 0.0040031114 -0.0053456663 -0.0052734448 -409.87563 0 1439800 -409.87563 -409.87563 -0.0017186795 -0.0030620903 -0.00041103934 -0.0016829087 -409.87563 0 1439900 -409.87563 -409.87563 0.003879657 0.0023441322 0.0038009628 0.005493876 -409.87563 0 1440000 -409.87563 -409.87563 0.00054886112 -0.001348328 0.0022391328 0.0007557785 -409.87563 0 1440100 -409.87563 -409.87563 0.00016979366 0.00021675007 0.00019448194 9.8148953e-05 -409.87563 0 1440200 -409.87563 -409.87563 1.1015123e-06 -2.199245e-06 -2.8966738e-06 8.4004557e-06 -409.87563 0 1440300 -409.87563 -409.87563 6.9904356e-06 7.7375699e-06 7.104637e-06 6.1290999e-06 -409.87563 0 1440400 -409.87563 -409.87563 -1.2433789e-08 -1.042486e-08 -1.834896e-08 -8.5275478e-09 -409.87563 0 1440428 -409.87563 -409.87563 2.5713017e-08 1.5037706e-08 3.861013e-08 2.3491215e-08 -409.87563 0 Loop time of 1.84368 on 1 procs for 1215 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.875397064 -409.87562833 -409.87562833 Force two-norm initial, final = 0.239909 4.09971e-11 Force max component initial, final = 0.176067 3.31007e-11 Final line search alpha, max atom move = 1 3.31007e-11 Iterations, force evaluations = 1215 2430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5643 | 1.5643 | 1.5643 | 0.0 | 84.85 Neigh | 0.06951 | 0.06951 | 0.06951 | 0.0 | 3.77 Comm | 0.051874 | 0.051874 | 0.051874 | 0.0 | 2.81 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.01 Modify | 0.0014772 | 0.0014772 | 0.0014772 | 0.0 | 0.08 Other | | 0.1562 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22808 ave 22808 max 22808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22808 Ave neighs/atom = 196.621 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 : 1440428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440428 -409.90545 -409.90545 -30.006001 261.10051 -37.150055 -313.96845 -409.90545 0 1440500 -409.90602 -409.90602 -5.2900955 0.12195228 -8.7115798 -7.280659 -409.90602 0 1440600 -409.90602 -409.90602 -1.8416596 -0.1842266 -2.2904505 -3.0503017 -409.90602 0 1440700 -409.90602 -409.90602 -0.0030752277 -0.96453751 0.47379797 0.48151385 -409.90602 0 1440800 -409.90602 -409.90602 0.025719227 -0.17575286 0.018369052 0.23454148 -409.90602 0 1440900 -409.90602 -409.90602 0.022444259 0.0484816 0.0027157958 0.01613538 -409.90602 0 1441000 -409.90602 -409.90602 0.030594923 0.04014258 0.041418193 0.010223996 -409.90602 0 1441100 -409.90602 -409.90602 0.008967687 0.0046001058 0.011978279 0.010324676 -409.90602 0 1441200 -409.90602 -409.90602 0.0017110244 0.0019463893 0.0020600449 0.0011266389 -409.90602 0 1441300 -409.90602 -409.90602 -0.00016314666 -0.00014365343 -4.2719307e-05 -0.00030306725 -409.90602 0 1441400 -409.90602 -409.90602 3.0564758e-06 1.6556512e-06 -3.3463939e-07 7.8484157e-06 -409.90602 0 1441494 -409.90602 -409.90602 2.2719028e-08 -3.7816458e-08 1.0605475e-07 -8.1207052e-11 -409.90602 0 Loop time of 1.96339 on 1 procs for 1066 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.905452992 -409.906021743 -409.906021743 Force two-norm initial, final = 0.364226 1.11969e-10 Force max component initial, final = 0.269152 9.09182e-11 Final line search alpha, max atom move = 1 9.09182e-11 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6732 | 1.6732 | 1.6732 | 0.0 | 85.22 Neigh | 0.015385 | 0.015385 | 0.015385 | 0.0 | 0.78 Comm | 0.079084 | 0.079084 | 0.079084 | 0.0 | 4.03 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.0012872 | 0.0012872 | 0.0012872 | 0.0 | 0.07 Other | | 0.1942 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22792 ave 22792 max 22792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22792 Ave neighs/atom = 196.483 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 : 1441494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441494 -409.94665 -409.94665 -27.236546 352.63834 -29.916793 -404.43118 -409.94665 0 1441500 -409.94741 -409.94741 -217.76439 -85.916394 -268.06151 -299.31526 -409.94741 0 1441600 -409.94765 -409.94765 -0.77499471 -1.8700079 -1.3070888 0.85211259 -409.94765 0 1441700 -409.94765 -409.94765 -0.1921979 -0.4085502 0.044237193 -0.21228069 -409.94765 0 1441800 -409.94765 -409.94765 0.023393577 0.00014413715 -0.0092788269 0.07931542 -409.94765 0 1441806 -409.94765 -409.94765 -0.0061452607 -0.0073515776 0.047968302 -0.059052507 -409.94765 0 Loop time of 0.67916 on 1 procs for 312 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.946645798 -409.947654055 -409.947654055 Force two-norm initial, final = 0.477765 8.22753e-05 Force max component initial, final = 0.346684 5.06276e-05 Final line search alpha, max atom move = 1 5.06276e-05 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52307 | 0.52307 | 0.52307 | 0.0 | 77.02 Neigh | 0.037295 | 0.037295 | 0.037295 | 0.0 | 5.49 Comm | 0.027516 | 0.027516 | 0.027516 | 0.0 | 4.05 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00031853 | 0.00031853 | 0.00031853 | 0.0 | 0.05 Other | | 0.09088 | | | 13.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 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 : 1441806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441806 -409.99754 -409.99754 -58.680038 388.46468 -32.986203 -531.51859 -409.99754 0 1441900 -409.99914 -409.99914 9.8355547 14.362852 14.69895 0.44486173 -409.99914 0 1442000 -409.99915 -409.99915 -0.3065854 -0.018006319 -0.15626404 -0.74548583 -409.99915 0 1442100 -409.99915 -409.99915 0.032944485 -0.024384445 0.018901468 0.10431643 -409.99915 0 1442200 -409.99915 -409.99915 -0.0076537268 -0.016635074 0.0017846664 -0.0081107727 -409.99915 0 1442300 -409.99915 -409.99915 -0.0015654806 -0.00034801578 -0.0072112814 0.0028628553 -409.99915 0 1442400 -409.99915 -409.99915 -0.0020704268 -0.001676319 -0.0023390949 -0.0021958664 -409.99915 0 1442500 -409.99915 -409.99915 0.00011707626 0.0010821421 0.00023361671 -0.00096453007 -409.99915 0 1442548 -409.99915 -409.99915 9.6378506e-06 0.00035042142 -0.00036583579 4.4327928e-05 -409.99915 0 Loop time of 1.36968 on 1 procs for 742 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.997535057 -409.999147316 -409.999147316 Force two-norm initial, final = 0.5864 4.39439e-07 Force max component initial, final = 0.455597 3.13582e-07 Final line search alpha, max atom move = 1 3.13582e-07 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.18 | 1.18 | 1.18 | 0.0 | 86.15 Neigh | 0.020648 | 0.020648 | 0.020648 | 0.0 | 1.51 Comm | 0.041092 | 0.041092 | 0.041092 | 0.0 | 3.00 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.06 Other | | 0.1269 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442548 -410.05576 -410.05576 -98.774717 385.72503 -46.389358 -635.65982 -410.05576 0 1442600 -410.05789 -410.05789 3.6391899 11.406648 32.273779 -32.762857 -410.05789 0 1442700 -410.05797 -410.05797 3.6990204 0.45154929 3.5960318 7.0494801 -410.05797 0 1442800 -410.05797 -410.05797 0.27993511 1.9136666 1.1373841 -2.2112454 -410.05797 0 1442900 -410.05797 -410.05797 -0.023729324 -0.089756735 0.04051917 -0.021950407 -410.05797 0 1443000 -410.05797 -410.05797 -0.010018068 -0.10113577 -0.035999328 0.1070809 -410.05797 0 1443014 -410.05797 -410.05797 -0.021262096 0.030478886 -0.09882427 0.0045590946 -410.05797 0 Loop time of 1.05951 on 1 procs for 466 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.055758572 -410.057971127 -410.057971127 Force two-norm initial, final = 0.663981 0.000102827 Force max component initial, final = 0.544814 8.46995e-05 Final line search alpha, max atom move = 1 8.46995e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77324 | 0.77324 | 0.77324 | 0.0 | 72.98 Neigh | 0.17742 | 0.17742 | 0.17742 | 0.0 | 16.75 Comm | 0.036811 | 0.036811 | 0.036811 | 0.0 | 3.47 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.05 Other | | 0.07141 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22984 ave 22984 max 22984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22984 Ave neighs/atom = 198.138 Neighbor list builds = 122 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443014 -410.11759 -410.11759 -159.76779 319.9893 -75.850449 -723.44222 -410.11759 0 1443100 -410.12032 -410.12032 16.824553 -6.6735619 18.806239 38.340983 -410.12032 0 1443200 -410.12037 -410.12037 5.832003 3.2239019 2.8474336 11.424674 -410.12037 0 1443300 -410.12039 -410.12039 0.76853948 1.0551851 -0.058406682 1.30884 -410.12039 0 1443400 -410.12039 -410.12039 -0.071910643 0.028275009 -0.1245787 -0.11942824 -410.12039 0 1443429 -410.12039 -410.12039 0.06636128 0.17900753 -0.051667532 0.071743843 -410.12039 0 Loop time of 0.758523 on 1 procs for 415 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.117585659 -410.120386726 -410.120386726 Force two-norm initial, final = 0.710229 0.000181354 Force max component initial, final = 0.619978 0.000153338 Final line search alpha, max atom move = 1 0.000153338 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60781 | 0.60781 | 0.60781 | 0.0 | 80.13 Neigh | 0.064618 | 0.064618 | 0.064618 | 0.0 | 8.52 Comm | 0.017566 | 0.017566 | 0.017566 | 0.0 | 2.32 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.05 Other | | 0.06805 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22765 ave 22765 max 22765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22765 Ave neighs/atom = 196.25 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 : 1443429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443429 -410.18091 -410.18091 -196.89705 275.95664 -102.22097 -764.42681 -410.18091 0 1443500 -410.18397 -410.18397 14.420268 24.026147 0.51644564 18.718212 -410.18397 0 1443600 -410.184 -410.184 1.1409776 0.24326869 1.5481125 1.6315517 -410.184 0 1443700 -410.184 -410.184 0.19031908 0.048955172 0.38384501 0.13815707 -410.184 0 1443800 -410.184 -410.184 -0.035604599 0.057215337 -0.22628806 0.06225893 -410.184 0 1443900 -410.184 -410.184 -0.00036850521 -0.0048080841 9.0431039e-05 0.0036121374 -410.184 0 1444000 -410.184 -410.184 -1.7563308e-05 -4.4342254e-06 -1.687816e-05 -3.1377537e-05 -410.184 0 1444100 -410.184 -410.184 -1.5550791e-07 4.8775459e-07 -4.098771e-07 -5.444012e-07 -410.184 0 1444200 -410.184 -410.184 4.632297e-08 3.966176e-08 2.8907063e-08 7.0400086e-08 -410.184 0 1444254 -410.184 -410.184 -2.3611216e-09 3.0709151e-09 -5.7263457e-09 -4.4279341e-09 -410.184 0 Loop time of 1.69704 on 1 procs for 825 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.18090638 -410.184003179 -410.184003179 Force two-norm initial, final = 0.732276 8.4588e-12 Force max component initial, final = 0.654987 4.90606e-12 Final line search alpha, max atom move = 1 4.90606e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4067 | 1.4067 | 1.4067 | 0.0 | 82.89 Neigh | 0.039116 | 0.039116 | 0.039116 | 0.0 | 2.30 Comm | 0.045003 | 0.045003 | 0.045003 | 0.0 | 2.65 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.013162 | 0.013162 | 0.013162 | 0.0 | 0.78 Other | | 0.1929 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22757 ave 22757 max 22757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22757 Ave neighs/atom = 196.181 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444254 -410.24243 -410.24243 -186.16266 239.98286 -80.776259 -717.69458 -410.24243 0 1444300 -410.24512 -410.24512 -39.387346 11.282411 -39.562596 -89.881854 -410.24512 0 1444400 -410.24523 -410.24523 0.817349 0.8069491 1.2152637 0.42983422 -410.24523 0 1444500 -410.24523 -410.24523 1.1721097 0.90098715 1.3100782 1.3052637 -410.24523 0 1444600 -410.24523 -410.24523 0.78401246 0.32239205 1.8655571 0.16408817 -410.24523 0 1444700 -410.24523 -410.24523 -0.24845968 -1.1689366 -0.40945614 0.83301376 -410.24523 0 1444800 -410.24523 -410.24523 0.12408486 0.041696138 0.070568605 0.25998984 -410.24523 0 1444900 -410.24523 -410.24523 -0.049918878 0.010936 -0.17080185 0.010109213 -410.24523 0 1445000 -410.24523 -410.24523 -0.0020031887 -0.0054999493 -0.0063391376 0.0058295208 -410.24523 0 1445100 -410.24523 -410.24523 1.842982e-05 -0.00036371871 0.00031916104 9.984713e-05 -410.24523 0 1445200 -410.24523 -410.24523 8.3059064e-06 1.6635576e-05 1.8581646e-05 -1.0299503e-05 -410.24523 0 1445294 -410.24523 -410.24523 1.2618113e-07 -1.3633647e-06 2.8017367e-06 -1.0598287e-06 -410.24523 0 Loop time of 1.81834 on 1 procs for 1040 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.242433122 -410.245226241 -410.245226241 Force two-norm initial, final = 0.681598 2.94526e-09 Force max component initial, final = 0.614817 2.39987e-09 Final line search alpha, max atom move = 1 2.39987e-09 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5965 | 1.5965 | 1.5965 | 0.0 | 87.80 Neigh | 0.044034 | 0.044034 | 0.044034 | 0.0 | 2.42 Comm | 0.046839 | 0.046839 | 0.046839 | 0.0 | 2.58 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.0010469 | 0.0010469 | 0.0010469 | 0.0 | 0.06 Other | | 0.1297 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 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 : 1445294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445294 -410.29655 -410.29655 -182.21252 135.11493 -51.578588 -630.1739 -410.29655 0 1445300 -410.29808 -410.29808 98.152922 60.369539 135.81475 98.274477 -410.29808 0 1445400 -410.29867 -410.29867 -0.69969377 -1.5190381 -1.2969815 0.71693827 -410.29867 0 1445500 -410.29868 -410.29868 1.1087992 0.54972216 0.87363731 1.903038 -410.29868 0 1445600 -410.29868 -410.29868 0.340885 0.13597443 0.1596476 0.72703297 -410.29868 0 1445700 -410.29868 -410.29868 0.076656612 0.57297261 -0.23331051 -0.10969226 -410.29868 0 1445800 -410.29868 -410.29868 0.13085818 0.02161484 -0.012663707 0.38362341 -410.29868 0 1445900 -410.29868 -410.29868 0.014184041 0.037247554 -0.0161225 0.021427069 -410.29868 0 1446000 -410.29868 -410.29868 0.0074660781 0.0084698514 0.035238697 -0.021310314 -410.29868 0 1446096 -410.29868 -410.29868 0.0036841051 0.0064478504 0.0058258741 -0.0012214091 -410.29868 0 Loop time of 1.49339 on 1 procs for 802 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.296550874 -410.298677496 -410.298677496 Force two-norm initial, final = 0.580257 8.82597e-06 Force max component initial, final = 0.539734 5.52058e-06 Final line search alpha, max atom move = 1 5.52058e-06 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.277 | 1.277 | 1.277 | 0.0 | 85.51 Neigh | 0.028544 | 0.028544 | 0.028544 | 0.0 | 1.91 Comm | 0.027482 | 0.027482 | 0.027482 | 0.0 | 1.84 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.06 Other | | 0.1592 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22792 ave 22792 max 22792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22792 Ave neighs/atom = 196.483 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 : 1446096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446096 -410.33671 -410.33671 -172.80742 54.422971 -50.200084 -522.64514 -410.33671 0 1446100 -410.33727 -410.33727 -590.31538 -988.77369 -462.8656 -319.30684 -410.33727 0 1446200 -410.33796 -410.33796 -2.5808249 -3.6180488 -3.2529921 -0.87143386 -410.33796 0 1446300 -410.33796 -410.33796 0.21132171 0.011375404 -0.050506473 0.67309619 -410.33796 0 1446400 -410.33796 -410.33796 0.042726776 0.14485011 -0.0581215 0.041451715 -410.33796 0 1446500 -410.33796 -410.33796 0.00040712774 0.0015414709 -0.0020863585 0.0017662708 -410.33796 0 1446600 -410.33796 -410.33796 -0.00090813673 -0.00063600781 -0.0010400133 -0.001048389 -410.33796 0 1446700 -410.33796 -410.33796 -6.3051781e-05 -6.6744343e-05 -9.2678572e-05 -2.9732429e-05 -410.33796 0 1446798 -410.33796 -410.33796 5.2659565e-07 1.6742708e-07 7.0015211e-07 7.1220775e-07 -410.33796 0 Loop time of 1.70864 on 1 procs for 702 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.336714385 -410.337964736 -410.337964736 Force two-norm initial, final = 0.470424 1.00405e-09 Force max component initial, final = 0.447556 6.09935e-10 Final line search alpha, max atom move = 1 6.09935e-10 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4454 | 1.4454 | 1.4454 | 0.0 | 84.60 Neigh | 0.035243 | 0.035243 | 0.035243 | 0.0 | 2.06 Comm | 0.074435 | 0.074435 | 0.074435 | 0.0 | 4.36 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.05 Other | | 0.1526 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446798 -410.35741 -410.35741 -140.53728 -66.997539 -19.574161 -335.04014 -410.35741 0 1446800 -410.35743 -410.35743 -19.347603 -40.166194 -40.464059 22.587445 -410.35743 0 1446900 -410.35783 -410.35783 1.5916736 3.1850059 -0.89434977 2.4843646 -410.35783 0 1447000 -410.35784 -410.35784 0.21741521 1.6586645 -0.51235534 -0.4940635 -410.35784 0 1447100 -410.35784 -410.35784 -0.052413233 0.078924221 -0.29820974 0.062045817 -410.35784 0 1447200 -410.35784 -410.35784 0.11907067 -0.014209714 0.24657946 0.12484227 -410.35784 0 1447300 -410.35784 -410.35784 0.0024467638 0.001681855 0.0012553098 0.0044031265 -410.35784 0 1447400 -410.35784 -410.35784 0.0012742817 0.0026662489 0.0019176359 -0.00076103968 -410.35784 0 1447500 -410.35784 -410.35784 0.00020730038 0.00034712004 0.00029614505 -2.1363945e-05 -410.35784 0 1447600 -410.35784 -410.35784 1.2098002e-06 3.46458e-07 2.1409631e-06 1.1419795e-06 -410.35784 0 1447700 -410.35784 -410.35784 2.0016092e-07 2.4056368e-07 1.0101338e-07 2.5890569e-07 -410.35784 0 1447800 -410.35784 -410.35784 -1.0745378e-09 -1.0885727e-09 -1.4713324e-09 -6.6370844e-10 -410.35784 0 1447829 -410.35784 -410.35784 4.0803948e-09 -5.9160923e-09 4.591776e-09 1.3565501e-08 -410.35784 0 Loop time of 2.23434 on 1 procs for 1031 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.357406279 -410.357835714 -410.357835714 Force two-norm initial, final = 0.301751 1.35042e-11 Force max component initial, final = 0.286861 1.16151e-11 Final line search alpha, max atom move = 1 1.16151e-11 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9386 | 1.9386 | 1.9386 | 0.0 | 86.77 Neigh | 0.030856 | 0.030856 | 0.030856 | 0.0 | 1.38 Comm | 0.087012 | 0.087012 | 0.087012 | 0.0 | 3.89 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.01 Modify | 0.0011826 | 0.0011826 | 0.0011826 | 0.0 | 0.05 Other | | 0.1764 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 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 : 1447829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447829 -410.35617 -410.35617 -52.025982 -142.56598 25.926229 -39.438195 -410.35617 0 1447900 -410.35621 -410.35621 -3.2524988 -1.4981881 -3.0431944 -5.2161141 -410.35621 0 1448000 -410.35622 -410.35622 1.1608694 2.9599668 0.9453358 -0.4226943 -410.35622 0 1448100 -410.35622 -410.35622 -0.086444265 -0.080653502 -0.030507952 -0.14817134 -410.35622 0 1448200 -410.35622 -410.35622 -0.015155354 -0.017417276 -0.063007117 0.034958331 -410.35622 0 1448300 -410.35622 -410.35622 -0.00071285414 -0.0016576594 -0.0017493276 0.0012684246 -410.35622 0 1448400 -410.35622 -410.35622 -0.00023035702 0.0016484252 0.0010413569 -0.0033808532 -410.35622 0 1448500 -410.35622 -410.35622 0.0010044391 0.00063496081 0.00089041753 0.0014879388 -410.35622 0 1448600 -410.35622 -410.35622 2.332197e-06 3.2892281e-06 2.989973e-06 7.1738988e-07 -410.35622 0 1448700 -410.35622 -410.35622 -3.3705354e-09 7.2763514e-09 2.1587351e-08 -3.8975308e-08 -410.35622 0 1448800 -410.35622 -410.35622 -3.5548745e-09 -3.6926945e-09 -2.1807397e-09 -4.7911892e-09 -410.35622 0 1448832 -410.35622 -410.35622 -5.6701271e-10 -1.845908e-10 -4.0000411e-10 -1.1164432e-09 -410.35622 0 Loop time of 2.49839 on 1 procs for 1003 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.356171931 -410.356216756 -410.356216756 Force two-norm initial, final = 0.130776 2.57674e-12 Force max component initial, final = 0.122052 9.55766e-13 Final line search alpha, max atom move = 1 9.55766e-13 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1998 | 2.1998 | 2.1998 | 0.0 | 88.05 Neigh | 0.0056121 | 0.0056121 | 0.0056121 | 0.0 | 0.22 Comm | 0.078733 | 0.078733 | 0.078733 | 0.0 | 3.15 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.01 Modify | 0.0011721 | 0.0011721 | 0.0011721 | 0.0 | 0.05 Other | | 0.2128 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1448832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448832 -410.3321 -410.3321 29.711494 -233.65368 71.217916 251.57025 -410.3321 0 1448900 -410.33255 -410.33255 -4.5283605 -15.168602 5.4750046 -3.8914838 -410.33255 0 1449000 -410.33255 -410.33255 -1.477502 -1.5036881 -2.7474295 -0.18138852 -410.33255 0 1449100 -410.33255 -410.33255 -0.89126507 0.0018146209 -1.7882829 -0.88732694 -410.33255 0 1449200 -410.33255 -410.33255 -0.81384315 -1.0457721 -0.44197869 -0.9537787 -410.33255 0 1449300 -410.33255 -410.33255 -0.072075294 0.83255938 -0.35117268 -0.69761258 -410.33255 0 1449400 -410.33255 -410.33255 0.34329916 0.36989832 0.28888016 0.37111899 -410.33255 0 1449500 -410.33255 -410.33255 -0.023031425 -0.0014908358 -0.035245966 -0.032357474 -410.33255 0 1449600 -410.33255 -410.33255 0.030835811 0.011080645 0.050172436 0.031254351 -410.33255 0 1449700 -410.33255 -410.33255 -0.00047491607 -0.0037999049 -0.0038418922 0.0062170488 -410.33255 0 1449800 -410.33255 -410.33255 6.230885e-06 3.6735037e-05 3.6818335e-05 -5.4860717e-05 -410.33255 0 1449881 -410.33255 -410.33255 9.0397037e-08 -7.2087799e-08 1.9803119e-07 1.4524772e-07 -410.33255 0 Loop time of 2.32605 on 1 procs for 1049 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.332100093 -410.332551619 -410.332551619 Force two-norm initial, final = 0.31212 4.85735e-10 Force max component initial, final = 0.215364 1.69519e-10 Final line search alpha, max atom move = 1 1.69519e-10 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9639 | 1.9639 | 1.9639 | 0.0 | 84.43 Neigh | 0.039066 | 0.039066 | 0.039066 | 0.0 | 1.68 Comm | 0.052756 | 0.052756 | 0.052756 | 0.0 | 2.27 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.0012629 | 0.0012629 | 0.0012629 | 0.0 | 0.05 Other | | 0.2688 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22808 ave 22808 max 22808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22808 Ave neighs/atom = 196.621 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 : 1449881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449881 -410.28868 -410.28868 136.90349 -228.69488 121.92407 517.48127 -410.28868 0 1449900 -410.28996 -410.28996 4.7749922 59.656299 -7.279046 -38.052276 -410.28996 0 1450000 -410.29011 -410.29011 3.5380666 12.135878 2.6197046 -4.141383 -410.29011 0 1450100 -410.29011 -410.29011 -1.0162112 -4.3081908 -0.31399598 1.5735531 -410.29011 0 1450200 -410.29011 -410.29011 0.068277231 -0.39431588 0.19945089 0.39969668 -410.29011 0 1450300 -410.29011 -410.29011 -0.020718261 -0.030994227 0.0335704 -0.064730956 -410.29011 0 1450353 -410.29011 -410.29011 0.003409196 -0.0053293223 0.011982667 0.0035742431 -410.29011 0 Loop time of 0.691471 on 1 procs for 472 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.288675547 -410.290109735 -410.290109735 Force two-norm initial, final = 0.518288 1.18109e-05 Force max component initial, final = 0.443018 1.02583e-05 Final line search alpha, max atom move = 1 1.02583e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5403 | 0.5403 | 0.5403 | 0.0 | 78.14 Neigh | 0.061828 | 0.061828 | 0.061828 | 0.0 | 8.94 Comm | 0.034846 | 0.034846 | 0.034846 | 0.0 | 5.04 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.07 Other | | 0.05385 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22800 ave 22800 max 22800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22800 Ave neighs/atom = 196.552 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 : 1450353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450353 -410.23266 -410.23266 209.91457 -236.24625 153.26235 712.72761 -410.23266 0 1450400 -410.23498 -410.23498 -59.555095 -45.889122 -27.047641 -105.72852 -410.23498 0 1450500 -410.23512 -410.23512 -5.5132867 -0.93371966 2.9372205 -18.543361 -410.23512 0 1450600 -410.23513 -410.23513 -11.943222 -7.3856126 -5.2663807 -23.177672 -410.23513 0 1450700 -410.23513 -410.23513 -2.1958179 -0.9262132 -0.29362583 -5.3676146 -410.23513 0 1450800 -410.23513 -410.23513 -1.417942 -2.0951073 -1.7698448 -0.38887372 -410.23513 0 1450900 -410.23513 -410.23513 -0.094769671 -0.2817321 -0.079759273 0.077182363 -410.23513 0 1451000 -410.23513 -410.23513 0.012451705 -0.02631283 -0.012462452 0.076130398 -410.23513 0 1451083 -410.23513 -410.23513 -0.0034031399 -0.0006587275 -0.007098093 -0.0024525993 -410.23513 0 Loop time of 1.18514 on 1 procs for 730 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.232658041 -410.235134531 -410.235134531 Force two-norm initial, final = 0.6858 6.99972e-06 Force max component initial, final = 0.610239 6.07764e-06 Final line search alpha, max atom move = 1 6.07764e-06 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83055 | 0.83055 | 0.83055 | 0.0 | 70.08 Neigh | 0.21045 | 0.21045 | 0.21045 | 0.0 | 17.76 Comm | 0.03889 | 0.03889 | 0.03889 | 0.0 | 3.28 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.07 Other | | 0.1043 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22668 ave 22668 max 22668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22668 Ave neighs/atom = 195.414 Neighbor list builds = 328 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451083 -410.17027 -410.17027 221.10316 -313.08213 158.08316 818.30847 -410.17027 0 1451100 -410.17271 -410.17271 -159.4191 -123.08524 -108.28728 -246.88479 -410.17271 0 1451200 -410.17328 -410.17328 -17.931196 -8.7479742 1.1773177 -46.222931 -410.17328 0 1451300 -410.17335 -410.17335 -9.1065192 -4.1410885 1.851764 -25.030233 -410.17335 0 1451400 -410.17337 -410.17337 -4.932798 -2.1809774 1.0431218 -13.660539 -410.17337 0 1451500 -410.17338 -410.17338 -3.5278436 -2.0251086 -0.56980142 -7.9886208 -410.17338 0 1451600 -410.17338 -410.17338 -1.392903 -0.7278372 -0.0018549101 -3.449017 -410.17338 0 1451700 -410.17338 -410.17338 -0.79955855 -0.33922929 0.18010656 -2.2395529 -410.17338 0 1451800 -410.17338 -410.17338 -0.049784566 -0.089877176 -0.17440744 0.11493092 -410.17338 0 1451900 -410.17338 -410.17338 -0.47026865 -0.56402882 -0.83660805 -0.010169071 -410.17338 0 1452000 -410.17338 -410.17338 0.15747325 0.24995707 0.15782893 0.064633734 -410.17338 0 1452100 -410.17338 -410.17338 0.0070553588 0.014784738 -0.0032235194 0.0096048583 -410.17338 0 1452200 -410.17338 -410.17338 0.00063042576 0.0013567609 0.008041251 -0.0075067346 -410.17338 0 1452300 -410.17338 -410.17338 -4.0775501e-05 -2.5922472e-05 -3.0553791e-05 -6.585024e-05 -410.17338 0 1452400 -410.17338 -410.17338 -1.5816122e-08 -3.7562037e-08 2.6826936e-07 -2.7815568e-07 -410.17338 0 1452401 -410.17338 -410.17338 -9.1049288e-09 -3.6761708e-08 -2.932781e-07 3.0272503e-07 -410.17338 0 Loop time of 3.03422 on 1 procs for 1318 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.170269768 -410.173379135 -410.173379135 Force two-norm initial, final = 0.794032 5.00345e-10 Force max component initial, final = 0.700759 2.59197e-10 Final line search alpha, max atom move = 1 2.59197e-10 Iterations, force evaluations = 1318 2636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9991 | 1.9991 | 1.9991 | 0.0 | 65.88 Neigh | 0.66293 | 0.66293 | 0.66293 | 0.0 | 21.85 Comm | 0.12053 | 0.12053 | 0.12053 | 0.0 | 3.97 Output | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.01 Modify | 0.0015171 | 0.0015171 | 0.0015171 | 0.0 | 0.05 Other | | 0.2498 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22856 ave 22856 max 22856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22856 Ave neighs/atom = 197.034 Neighbor list builds = 625 Dangerous builds = 583 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452401 -410.21446 -410.21446 -192.13613 -59.313029 61.621473 -578.71683 -410.21446 0 1452500 -410.21581 -410.21581 -48.98538 -57.834763 -83.349449 -5.7719268 -410.21581 0 1452600 -410.21587 -410.21587 -30.304812 -31.648154 -52.710899 -6.5553814 -410.21587 0 1452700 -410.21587 -410.21587 -1.9283777 -2.010162 -3.092748 -0.68222303 -410.21587 0 1452800 -410.21587 -410.21587 -0.34569827 -0.23102726 -0.063114515 -0.74295304 -410.21587 0 1452900 -410.21587 -410.21587 -0.43163788 -0.27230214 -0.016663129 -1.0059484 -410.21587 0 1453000 -410.21587 -410.21587 -0.20478757 -0.12512161 0.0088925331 -0.49813362 -410.21587 0 1453100 -410.21587 -410.21587 -0.4313055 -0.24947194 0.069433593 -1.1138781 -410.21587 0 1453200 -410.21587 -410.21587 0.20785193 0.15340149 -0.0077176126 0.4778719 -410.21587 0 1453300 -410.21587 -410.21587 -0.017444764 -0.020709753 -0.038282775 0.006658237 -410.21587 0 1453400 -410.21587 -410.21587 -0.13346694 -0.11957095 -0.1537654 -0.12706446 -410.21587 0 1453500 -410.21587 -410.21587 -1.152756e-05 7.528337e-05 0.00016555292 -0.00027541897 -410.21587 0 1453600 -410.21587 -410.21587 2.3117085e-06 1.2974448e-06 -2.6713004e-06 8.308981e-06 -410.21587 0 1453665 -410.21587 -410.21587 1.0856439e-07 1.326862e-07 1.1982776e-07 7.31792e-08 -410.21587 0 Loop time of 2.6146 on 1 procs for 1264 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.214464966 -410.215872157 -410.215872157 Force two-norm initial, final = 0.519753 1.69174e-10 Force max component initial, final = 0.49568 1.13626e-10 Final line search alpha, max atom move = 1 1.13626e-10 Iterations, force evaluations = 1264 2528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0915 | 2.0915 | 2.0915 | 0.0 | 79.99 Neigh | 0.23794 | 0.23794 | 0.23794 | 0.0 | 9.10 Comm | 0.08913 | 0.08913 | 0.08913 | 0.0 | 3.41 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.01 Modify | 0.0014443 | 0.0014443 | 0.0014443 | 0.0 | 0.06 Other | | 0.1943 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22868 ave 22868 max 22868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22868 Ave neighs/atom = 197.138 Neighbor list builds = 396 Dangerous builds = 373 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453665 -410.15256 -410.15256 241.29599 -303.87213 213.64142 814.1187 -410.15256 0 1453700 -410.15537 -410.15537 -31.074413 -38.892208 -30.138392 -24.19264 -410.15537 0 1453800 -410.15551 -410.15551 -11.090676 -14.156624 -17.042916 -2.0724885 -410.15551 0 1453900 -410.15553 -410.15553 -5.538784 -7.2148417 -11.130195 1.7286842 -410.15553 0 1454000 -410.15553 -410.15553 -3.4562063 -4.5239629 -6.628785 0.78412911 -410.15553 0 1454100 -410.15553 -410.15553 -0.62344488 -0.37501788 -0.19199854 -1.3033182 -410.15553 0 1454200 -410.15553 -410.15553 -0.2286217 -0.10801108 -0.00049856196 -0.57735547 -410.15553 0 1454300 -410.15553 -410.15553 -0.41653241 -0.20184784 -0.015297617 -1.0324518 -410.15553 0 1454400 -410.15553 -410.15553 -0.068025192 -0.32399427 -0.3054919 0.42541059 -410.15553 0 1454500 -410.15553 -410.15553 -0.6019541 -0.49143429 -0.96069081 -0.35373718 -410.15553 0 1454600 -410.15553 -410.15553 5.664152e-05 -0.00057562861 0.0026682016 -0.0019226484 -410.15553 0 1454644 -410.15553 -410.15553 -0.0031606812 -0.00011656727 -0.0053634633 -0.0040020131 -410.15553 0 Loop time of 2.23735 on 1 procs for 979 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.152561459 -410.155529316 -410.155529316 Force two-norm initial, final = 0.796034 5.83356e-06 Force max component initial, final = 0.697172 4.59326e-06 Final line search alpha, max atom move = 1 4.59326e-06 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6373 | 1.6373 | 1.6373 | 0.0 | 73.18 Neigh | 0.26854 | 0.26854 | 0.26854 | 0.0 | 12.00 Comm | 0.077018 | 0.077018 | 0.077018 | 0.0 | 3.44 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.001137 | 0.001137 | 0.001137 | 0.0 | 0.05 Other | | 0.2531 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22856 ave 22856 max 22856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22856 Ave neighs/atom = 197.034 Neighbor list builds = 268 Dangerous builds = 233 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1454644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454644 -410.09442 -410.09442 248.19457 -264.45488 193.7702 815.26838 -410.09442 0 1454700 -410.09719 -410.09719 9.6909505 7.6920249 16.435761 4.9450659 -410.09719 0 1454800 -410.09724 -410.09724 -2.934653 -5.207792 -3.9704358 0.37426877 -410.09724 0 1454900 -410.09724 -410.09724 -0.36372858 -0.88985807 0.039744202 -0.24107186 -410.09724 0 1455000 -410.09724 -410.09724 0.065540525 0.059573016 -0.017324314 0.15437287 -410.09724 0 1455100 -410.09724 -410.09724 -0.011004991 -0.0042590672 -0.02373123 -0.0050246743 -410.09724 0 1455200 -410.09724 -410.09724 0.0091939354 0.012184883 0.0044024034 0.01099452 -410.09724 0 1455300 -410.09724 -410.09724 0.026186048 0.024293258 0.031919511 0.022345375 -410.09724 0 1455400 -410.09724 -410.09724 -0.0074824046 -0.0099123161 -0.0059944972 -0.0065404004 -410.09724 0 1455500 -410.09724 -410.09724 8.4596261e-05 0.00018301451 0.00029869534 -0.00022792106 -410.09724 0 1455600 -410.09724 -410.09724 9.9485394e-06 2.4608706e-06 1.0643189e-05 1.6741558e-05 -410.09724 0 1455689 -410.09724 -410.09724 -5.7957712e-08 -7.1039846e-08 -5.6530612e-08 -4.6302678e-08 -410.09724 0 Loop time of 1.94425 on 1 procs for 1045 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.094417672 -410.097242937 -410.097242937 Force two-norm initial, final = 0.78105 9.43171e-11 Force max component initial, final = 0.698297 6.08753e-11 Final line search alpha, max atom move = 1 6.08753e-11 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6776 | 1.6776 | 1.6776 | 0.0 | 86.28 Neigh | 0.046093 | 0.046093 | 0.046093 | 0.0 | 2.37 Comm | 0.068687 | 0.068687 | 0.068687 | 0.0 | 3.53 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.0013978 | 0.0013978 | 0.0013978 | 0.0 | 0.07 Other | | 0.1503 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22852 ave 22852 max 22852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22852 Ave neighs/atom = 197 Neighbor list builds = 74 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455689 -410.04261 -410.04261 196.54717 -287.81164 128.06684 749.38631 -410.04261 0 1455700 -410.04448 -410.04448 -25.246518 -67.035613 -11.590699 2.8867576 -410.04448 0 1455800 -410.04485 -410.04485 32.393521 28.49355 31.907231 36.779781 -410.04485 0 1455900 -410.04487 -410.04487 -2.0719521 -4.4650772 -2.6204065 0.86962737 -410.04487 0 1456000 -410.04487 -410.04487 -0.55516271 -0.51120231 -0.72361376 -0.43067206 -410.04487 0 1456100 -410.04487 -410.04487 0.038636469 0.046248149 0.045007181 0.024654076 -410.04487 0 1456200 -410.04487 -410.04487 -0.0055388584 -0.031108665 0.0057608842 0.0087312059 -410.04487 0 1456300 -410.04487 -410.04487 -0.0022401226 -0.0074415468 -0.001020205 0.0017413841 -410.04487 0 1456336 -410.04487 -410.04487 -0.00028496592 0.00059938446 -0.0010704225 -0.00038385966 -410.04487 0 Loop time of 1.6968 on 1 procs for 647 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.042607031 -410.044868097 -410.044868097 Force two-norm initial, final = 0.720369 2.13074e-06 Force max component initial, final = 0.642008 9.17119e-07 Final line search alpha, max atom move = 1 9.17119e-07 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4087 | 1.4087 | 1.4087 | 0.0 | 83.02 Neigh | 0.09365 | 0.09365 | 0.09365 | 0.0 | 5.52 Comm | 0.041601 | 0.041601 | 0.041601 | 0.0 | 2.45 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.05 Other | | 0.1519 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22860 ave 22860 max 22860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22860 Ave neighs/atom = 197.069 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 : 1456336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456336 -409.99951 -409.99951 152.56589 -247.72431 89.057634 616.36436 -409.99951 0 1456400 -410.00103 -410.00103 10.059036 19.220785 16.705844 -5.7495209 -410.00103 0 1456500 -410.00105 -410.00105 0.52947573 0.70330479 -1.2468304 2.1319528 -410.00105 0 1456600 -410.00105 -410.00105 -0.60426899 -0.47570993 -1.0481379 -0.2889592 -410.00105 0 1456700 -410.00105 -410.00105 0.27312043 -0.027761701 0.31424064 0.53288236 -410.00105 0 1456800 -410.00105 -410.00105 0.00099503589 0.00038104077 0.004635653 -0.0020315861 -410.00105 0 1456900 -410.00105 -410.00105 -0.0013777198 -0.00079929297 -0.0022966946 -0.0010371719 -410.00105 0 1456998 -410.00105 -410.00105 -2.2891282e-05 -6.0273126e-06 -6.8536715e-05 5.8901805e-06 -410.00105 0 Loop time of 1.21406 on 1 procs for 662 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.999513239 -410.001051505 -410.001051505 Force two-norm initial, final = 0.594284 1.19323e-07 Force max component initial, final = 0.528143 5.87311e-08 Final line search alpha, max atom move = 1 5.87311e-08 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99433 | 0.99433 | 0.99433 | 0.0 | 81.90 Neigh | 0.055491 | 0.055491 | 0.055491 | 0.0 | 4.57 Comm | 0.045345 | 0.045345 | 0.045345 | 0.0 | 3.73 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.06 Other | | 0.1181 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22860 ave 22860 max 22860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22860 Ave neighs/atom = 197.069 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 : 1456998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456998 -409.96593 -409.96593 84.075622 -203.75261 30.0591 425.92038 -409.96593 0 1457000 -409.966 -409.966 43.898818 48.382726 71.190122 12.123605 -409.966 0 1457100 -409.96673 -409.96673 -14.751571 -15.02164 -21.725556 -7.5075177 -409.96673 0 1457200 -409.96674 -409.96674 1.0499114 -2.3469912 -0.93025049 6.426976 -409.96674 0 1457300 -409.96674 -409.96674 -0.14827426 0.026982351 0.37000888 -0.84181402 -409.96674 0 1457400 -409.96674 -409.96674 0.054269022 0.020687923 0.080519496 0.061599647 -409.96674 0 1457500 -409.96674 -409.96674 0.0033431727 -0.13120381 0.2348113 -0.093577972 -409.96674 0 1457600 -409.96674 -409.96674 -0.0062892452 -0.0060542408 -0.0078697474 -0.0049437473 -409.96674 0 1457700 -409.96674 -409.96674 0.00010508979 0.00014946202 0.00014871378 1.7093574e-05 -409.96674 0 1457785 -409.96674 -409.96674 7.2689312e-06 5.8237153e-06 8.4126515e-06 7.570427e-06 -409.96674 0 Loop time of 1.23747 on 1 procs for 787 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.965929909 -409.966739159 -409.966739159 Force two-norm initial, final = 0.421179 1.09216e-08 Force max component initial, final = 0.365008 7.2099e-09 Final line search alpha, max atom move = 1 7.2099e-09 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94841 | 0.94841 | 0.94841 | 0.0 | 76.64 Neigh | 0.16925 | 0.16925 | 0.16925 | 0.0 | 13.68 Comm | 0.029391 | 0.029391 | 0.029391 | 0.0 | 2.38 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.06 Other | | 0.08944 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22856 ave 22856 max 22856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22856 Ave neighs/atom = 197.034 Neighbor list builds = 112 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457785 -409.94267 -409.94267 46.086591 -135.00455 2.0835833 271.18074 -409.94267 0 1457800 -409.943 -409.943 -3.7343034 6.9369469 -20.36252 2.2226632 -409.943 0 1457900 -409.94303 -409.94303 -0.7338171 -0.089822227 -1.7786086 -0.33302044 -409.94303 0 1458000 -409.94303 -409.94303 0.27948781 -0.20409222 0.58672443 0.45583122 -409.94303 0 1458100 -409.94303 -409.94303 -0.48446666 -0.81243522 0.4750604 -1.1160252 -409.94303 0 1458200 -409.94303 -409.94303 0.047346369 0.062565935 -0.017808638 0.09728181 -409.94303 0 1458300 -409.94303 -409.94303 0.023479972 -0.022639324 0.036795006 0.056284233 -409.94303 0 1458370 -409.94303 -409.94303 0.0049971751 0.01226613 -0.0055884479 0.0083138429 -409.94303 0 Loop time of 0.924798 on 1 procs for 585 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.942668675 -409.943025876 -409.943025876 Force two-norm initial, final = 0.27052 1.42504e-05 Force max component initial, final = 0.232417 1.05141e-05 Final line search alpha, max atom move = 1 1.05141e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80475 | 0.80475 | 0.80475 | 0.0 | 87.02 Neigh | 0.014875 | 0.014875 | 0.014875 | 0.0 | 1.61 Comm | 0.019993 | 0.019993 | 0.019993 | 0.0 | 2.16 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.07 Other | | 0.08441 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22836 ave 22836 max 22836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22836 Ave neighs/atom = 196.862 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 : 1458370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458370 -409.93091 -409.93091 14.63593 -57.428109 -19.037235 120.37313 -409.93091 0 1458400 -409.93098 -409.93098 0.21922965 -2.0183699 -0.15834399 2.8344028 -409.93098 0 1458500 -409.93099 -409.93099 0.15871612 -0.003681564 0.17502627 0.30480365 -409.93099 0 1458600 -409.93099 -409.93099 -0.13769898 -0.15048184 -0.10158702 -0.16102807 -409.93099 0 1458700 -409.93099 -409.93099 0.058403529 0.042586387 0.228109 -0.095484804 -409.93099 0 1458800 -409.93099 -409.93099 0.0058688622 0.016103673 -0.00075578148 0.0022586954 -409.93099 0 1458900 -409.93099 -409.93099 0.0021997459 0.0038741393 -0.00012711723 0.0028522156 -409.93099 0 1459000 -409.93099 -409.93099 0.001745325 0.003226245 0.00045010536 0.0015596247 -409.93099 0 1459100 -409.93099 -409.93099 0.00072778351 0.0053549699 -0.0024966961 -0.00067492329 -409.93099 0 1459157 -409.93099 -409.93099 -3.1966602e-06 -2.7945597e-05 -6.3424871e-06 2.4698103e-05 -409.93099 0 Loop time of 1.34702 on 1 procs for 787 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.930905825 -409.930986629 -409.930986629 Force two-norm initial, final = 0.121284 5.88003e-08 Force max component initial, final = 0.103172 2.39533e-08 Final line search alpha, max atom move = 1 2.39533e-08 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1777 | 1.1777 | 1.1777 | 0.0 | 87.43 Neigh | 0.022024 | 0.022024 | 0.022024 | 0.0 | 1.63 Comm | 0.030074 | 0.030074 | 0.030074 | 0.0 | 2.23 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 0.07 Other | | 0.116 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22832 ave 22832 max 22832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22832 Ave neighs/atom = 196.828 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459157 -409.93104 -409.93104 3.5887472 36.823342 -23.576806 -2.4802948 -409.93104 0 1459200 -409.93104 -409.93104 -1.190157 -3.1203881 -2.5450471 2.0949642 -409.93104 0 1459300 -409.93104 -409.93104 -2.1711868 -3.9891397 -2.1811026 -0.34331808 -409.93104 0 1459400 -409.93104 -409.93104 -0.046514093 -0.026499637 -0.064380707 -0.048661935 -409.93104 0 1459500 -409.93104 -409.93104 0.033963406 0.033153458 0.06144202 0.0072947391 -409.93104 0 1459600 -409.93104 -409.93104 0.0088468631 -0.045621201 -0.027367309 0.099529099 -409.93104 0 1459700 -409.93104 -409.93104 0.00027985635 0.0011175308 -0.0055958934 0.0053179316 -409.93104 0 1459800 -409.93104 -409.93104 0.0024094056 0.0024547732 -1.8941738e-05 0.0047923854 -409.93104 0 1459900 -409.93104 -409.93104 1.8046235e-05 7.3234986e-05 -0.00011548274 9.6386466e-05 -409.93104 0 1460000 -409.93104 -409.93104 4.6152985e-06 5.6605932e-06 -4.0561961e-05 4.8747263e-05 -409.93104 0 1460100 -409.93104 -409.93104 2.1695972e-07 -7.0907393e-10 -1.4906101e-06 2.1421984e-06 -409.93104 0 1460192 -409.93104 -409.93104 1.047641e-08 3.092115e-09 1.3375391e-08 1.4961722e-08 -409.93104 0 Loop time of 1.92214 on 1 procs for 1035 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.93103538 -409.931041547 -409.931041547 Force two-norm initial, final = 0.0389096 2.51644e-11 Force max component initial, final = 0.0315619 1.2824e-11 Final line search alpha, max atom move = 1 1.2824e-11 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.652 | 1.652 | 1.652 | 0.0 | 85.95 Neigh | 0.0037076 | 0.0037076 | 0.0037076 | 0.0 | 0.19 Comm | 0.057036 | 0.057036 | 0.057036 | 0.0 | 2.97 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.01 Modify | 0.0012538 | 0.0012538 | 0.0012538 | 0.0 | 0.07 Other | | 0.2079 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22820 ave 22820 max 22820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22820 Ave neighs/atom = 196.724 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460192 -409.94309 -409.94309 -6.5147808 130.91406 -28.017423 -122.44098 -409.94309 0 1460200 -409.94317 -409.94317 -7.0100855 -8.3469795 3.3436126 -16.02689 -409.94317 0 1460300 -409.94319 -409.94319 -2.6483202 -1.2511741 -1.2951074 -5.398679 -409.94319 0 1460400 -409.94319 -409.94319 -0.97796771 -0.41275244 -0.19056531 -2.3305854 -409.94319 0 1460500 -409.94319 -409.94319 -0.43054811 -0.13837937 -0.032427531 -1.1208374 -409.94319 0 1460600 -409.94319 -409.94319 -0.40831731 -0.43231191 -0.38636922 -0.40627079 -409.94319 0 1460700 -409.94319 -409.94319 0.031128533 0.050811437 0.028032891 0.014541272 -409.94319 0 1460800 -409.94319 -409.94319 0.3268235 0.5140317 0.089635669 0.37680314 -409.94319 0 1460900 -409.94319 -409.94319 -0.0042284062 -0.0082500647 0.010151397 -0.014586551 -409.94319 0 1461000 -409.94319 -409.94319 -0.00035952693 4.6457027e-05 -0.0021715352 0.0010464974 -409.94319 0 1461100 -409.94319 -409.94319 -2.1870272e-05 -0.00058924444 0.000953099 -0.00042946537 -409.94319 0 1461200 -409.94319 -409.94319 0.0001186897 0.0010820036 -0.00062908918 -9.6845362e-05 -409.94319 0 1461300 -409.94319 -409.94319 1.4048834e-07 3.1610119e-06 -3.39288e-06 6.5333319e-07 -409.94319 0 1461353 -409.94319 -409.94319 5.4312794e-08 -1.1464747e-07 4.9760799e-08 2.2782506e-07 -409.94319 0 Loop time of 2.07869 on 1 procs for 1161 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.94309474 -409.943192973 -409.943192973 Force two-norm initial, final = 0.160656 2.30993e-10 Force max component initial, final = 0.112209 1.95282e-10 Final line search alpha, max atom move = 1 1.95282e-10 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8601 | 1.8601 | 1.8601 | 0.0 | 89.48 Neigh | 0.021641 | 0.021641 | 0.021641 | 0.0 | 1.04 Comm | 0.042115 | 0.042115 | 0.042115 | 0.0 | 2.03 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.01 Modify | 0.0013218 | 0.0013218 | 0.0013218 | 0.0 | 0.06 Other | | 0.1532 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22824 ave 22824 max 22824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22824 Ave neighs/atom = 196.759 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 : 1461353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461353 -409.96678 -409.96678 -13.592437 224.55509 -31.586522 -233.74588 -409.96678 0 1461400 -409.96711 -409.96711 9.4333659 -0.48029549 -2.0628079 30.843201 -409.96711 0 1461500 -409.96712 -409.96712 3.8021156 2.1526515 1.3759498 7.8777454 -409.96712 0 1461600 -409.96712 -409.96712 2.9301685 0.97466123 0.098760897 7.7170834 -409.96712 0 1461700 -409.96712 -409.96712 0.64633041 0.163366 -0.060747057 1.8363723 -409.96712 0 1461800 -409.96712 -409.96712 -0.023205757 0.035497237 -0.081446833 -0.023667675 -409.96712 0 1461900 -409.96712 -409.96712 0.095806688 0.14215964 0.072364044 0.072896381 -409.96712 0 1462000 -409.96712 -409.96712 -0.0046092058 0.0040534002 -0.0019915302 -0.015889487 -409.96712 0 1462100 -409.96712 -409.96712 0.0017716211 0.0068848375 0.0042302056 -0.0058001796 -409.96712 0 1462146 -409.96712 -409.96712 0.0023014175 0.0019092224 -0.0026943893 0.0076894193 -409.96712 0 Loop time of 2.02234 on 1 procs for 793 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.966782596 -409.967124064 -409.967124064 Force two-norm initial, final = 0.288989 7.37912e-06 Force max component initial, final = 0.200346 6.59125e-06 Final line search alpha, max atom move = 1 6.59125e-06 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6552 | 1.6552 | 1.6552 | 0.0 | 81.85 Neigh | 0.14371 | 0.14371 | 0.14371 | 0.0 | 7.11 Comm | 0.079631 | 0.079631 | 0.079631 | 0.0 | 3.94 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.04 Other | | 0.1427 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 Neighbor list builds = 150 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462146 -410.00145 -410.00145 -16.921017 315.72353 -33.995483 -332.49109 -410.00145 0 1462200 -410.00211 -410.00211 -15.299024 -8.3660803 3.5637916 -41.094784 -410.00211 0 1462300 -410.00215 -410.00215 -4.5053861 -1.1950775 0.66612837 -12.987209 -410.00215 0 1462400 -410.00215 -410.00215 -4.633483 -2.6299299 -1.5834991 -9.6870199 -410.00215 0 1462500 -410.00215 -410.00215 0.15305384 0.27166659 0.42036708 -0.23287214 -410.00215 0 1462600 -410.00215 -410.00215 0.63860079 0.86720713 1.2040614 -0.15546612 -410.00215 0 1462700 -410.00215 -410.00215 0.52974 0.65976549 0.88635637 0.04309815 -410.00215 0 1462800 -410.00215 -410.00215 0.20082477 0.24266852 0.32049472 0.03931106 -410.00215 0 1462900 -410.00215 -410.00215 0.0034080023 0.0030440924 0.0263786 -0.019198685 -410.00215 0 1463000 -410.00215 -410.00215 -0.002934973 -0.030616819 0.0058755332 0.015936366 -410.00215 0 1463100 -410.00215 -410.00215 -0.00049443316 -0.00043337503 -0.001023445 -2.6479434e-05 -410.00215 0 1463200 -410.00215 -410.00215 -3.3026282e-05 -0.00015148148 0.0001889971 -0.00013659447 -410.00215 0 1463300 -410.00215 -410.00215 -7.5435637e-08 -9.340472e-08 -6.4934623e-08 -6.7967567e-08 -410.00215 0 1463400 -410.00215 -410.00215 -1.9470451e-09 2.9991979e-09 -5.4419221e-09 -3.3984111e-09 -410.00215 0 1463464 -410.00215 -410.00215 4.8886445e-09 8.9641849e-09 9.5753695e-10 4.7442117e-09 -410.00215 0 Loop time of 2.60631 on 1 procs for 1318 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.001452401 -410.002153472 -410.002153472 Force two-norm initial, final = 0.40819 8.90643e-12 Force max component initial, final = 0.284974 7.68128e-12 Final line search alpha, max atom move = 1 7.68128e-12 Iterations, force evaluations = 1318 2636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9616 | 1.9616 | 1.9616 | 0.0 | 75.26 Neigh | 0.30843 | 0.30843 | 0.30843 | 0.0 | 11.83 Comm | 0.086377 | 0.086377 | 0.086377 | 0.0 | 3.31 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.01 Modify | 0.0014729 | 0.0014729 | 0.0014729 | 0.0 | 0.06 Other | | 0.2482 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 Neighbor list builds = 298 Dangerous builds = 262 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463464 -410.04585 -410.04585 -36.147062 375.18766 -41.24638 -442.38247 -410.04585 0 1463500 -410.04697 -410.04697 -54.050084 -27.225846 -98.201276 -36.72313 -410.04697 0 1463600 -410.04702 -410.04702 -7.3983017 -9.6633714 -12.88604 0.35450661 -410.04702 0 1463700 -410.04703 -410.04703 -3.2816239 -4.1502158 -6.7458055 1.0511497 -410.04703 0 1463800 -410.04703 -410.04703 -1.3656004 -1.6733744 -2.406573 -0.016853962 -410.04703 0 1463900 -410.04703 -410.04703 -1.4759309 -1.9630034 -2.9724521 0.50766275 -410.04703 0 1464000 -410.04703 -410.04703 -0.86318949 -1.0423046 -1.4981218 -0.049142121 -410.04703 0 1464100 -410.04703 -410.04703 -0.17895588 -0.21433078 -0.3054601 -0.017076759 -410.04703 0 1464200 -410.04703 -410.04703 0.089095894 0.10873497 0.15715775 0.0013949571 -410.04703 0 1464300 -410.04703 -410.04703 -0.014875577 -0.042978619 0.026905694 -0.028553808 -410.04703 0 1464400 -410.04703 -410.04703 -0.11822373 -0.14370823 -0.1301418 -0.080821179 -410.04703 0 1464500 -410.04703 -410.04703 -7.9535704e-05 -5.38989e-05 -0.00010049577 -8.4212447e-05 -410.04703 0 1464600 -410.04703 -410.04703 6.8921625e-07 -4.6523941e-08 4.3080111e-07 1.6833716e-06 -410.04703 0 1464659 -410.04703 -410.04703 -1.5316296e-07 -1.2806491e-07 -1.5297181e-07 -1.7845217e-07 -410.04703 0 Loop time of 2.98141 on 1 procs for 1195 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.045850229 -410.047034009 -410.047034009 Force two-norm initial, final = 0.516493 2.32549e-10 Force max component initial, final = 0.379147 1.52968e-10 Final line search alpha, max atom move = 1 1.52968e-10 Iterations, force evaluations = 1195 2390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.358 | 2.358 | 2.358 | 0.0 | 79.09 Neigh | 0.24084 | 0.24084 | 0.24084 | 0.0 | 8.08 Comm | 0.075887 | 0.075887 | 0.075887 | 0.0 | 2.55 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.01 Modify | 0.0013208 | 0.0013208 | 0.0013208 | 0.0 | 0.04 Other | | 0.3051 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22800 ave 22800 max 22800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22800 Ave neighs/atom = 196.552 Neighbor list builds = 248 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1464659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464659 -410.09756 -410.09756 -85.783562 374.5305 -73.233713 -558.64747 -410.09756 0 1464700 -410.09922 -410.09922 41.83518 47.050011 84.57244 -6.1169125 -410.09922 0 1464800 -410.09931 -410.09931 13.980335 14.496136 25.969744 1.4751238 -410.09931 0 1464900 -410.09933 -410.09933 2.1165473 2.3878764 3.8918757 0.06988979 -410.09933 0 1465000 -410.09933 -410.09933 2.3268382 3.0999597 5.3725843 -1.4920293 -410.09933 0 1465100 -410.09933 -410.09933 0.40796923 0.18902954 -0.11997109 1.1548492 -410.09933 0 1465200 -410.09933 -410.09933 0.27386805 0.12954134 -0.062324671 0.75438747 -410.09933 0 1465300 -410.09933 -410.09933 0.14616166 0.067697304 -0.040007239 0.41079491 -410.09933 0 1465400 -410.09933 -410.09933 -0.17182184 -0.10504224 -0.030897469 -0.3795258 -410.09933 0 1465500 -410.09933 -410.09933 -0.0041953088 -0.022585268 -0.056669574 0.066668916 -410.09933 0 1465600 -410.09933 -410.09933 0.11576445 0.12266535 0.072990947 0.15163704 -410.09933 0 1465668 -410.09933 -410.09933 -0.00012082726 0.014489199 -0.011400391 -0.0034512896 -410.09933 0 Loop time of 1.91755 on 1 procs for 1009 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.097563655 -410.099329118 -410.099329118 Force two-norm initial, final = 0.601948 1.62985e-05 Force max component initial, final = 0.478764 1.24126e-05 Final line search alpha, max atom move = 1 1.24126e-05 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4635 | 1.4635 | 1.4635 | 0.0 | 76.32 Neigh | 0.24518 | 0.24518 | 0.24518 | 0.0 | 12.79 Comm | 0.057522 | 0.057522 | 0.057522 | 0.0 | 3.00 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.0011227 | 0.0011227 | 0.0011227 | 0.0 | 0.06 Other | | 0.15 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 Neighbor list builds = 354 Dangerous builds = 327 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465668 -410.15307 -410.15307 -162.67336 303.89156 -138.7988 -653.11283 -410.15307 0 1465700 -410.15516 -410.15516 44.287064 54.513511 91.212685 -12.865005 -410.15516 0 1465800 -410.15535 -410.15535 14.377416 17.687015 28.993551 -3.5483178 -410.15535 0 1465900 -410.15539 -410.15539 6.2462717 6.601308 10.294944 1.8425634 -410.15539 0 1466000 -410.15539 -410.15539 1.3313297 1.563737 2.8633199 -0.43306797 -410.15539 0 1466100 -410.15539 -410.15539 0.57784109 0.67097627 1.2133492 -0.15080223 -410.15539 0 1466200 -410.15539 -410.15539 1.0096441 1.194747 2.2154527 -0.38126734 -410.15539 0 1466300 -410.15539 -410.15539 0.32697352 0.36092607 0.61703737 0.002957128 -410.15539 0 1466400 -410.15539 -410.15539 -0.46864658 -0.30478755 -0.045400232 -1.0557519 -410.15539 0 1466500 -410.15539 -410.15539 -0.1970453 -0.13873867 -0.061104633 -0.3912926 -410.15539 0 1466600 -410.15539 -410.15539 0.0408246 0.037943002 0.049017316 0.035513481 -410.15539 0 1466700 -410.15539 -410.15539 -0.0017120491 -0.0002808805 -0.00054347693 -0.0043117897 -410.15539 0 1466800 -410.15539 -410.15539 -0.0095525635 -0.014590088 -0.013179049 -0.00088855302 -410.15539 0 1466892 -410.15539 -410.15539 0.0019124328 0.001413344 0.0025406887 0.0017832656 -410.15539 0 Loop time of 2.20708 on 1 procs for 1224 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.153069231 -410.155389402 -410.155389402 Force two-norm initial, final = 0.654746 2.93073e-06 Force max component initial, final = 0.559665 2.17707e-06 Final line search alpha, max atom move = 1 2.17707e-06 Iterations, force evaluations = 1224 2448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7959 | 1.7959 | 1.7959 | 0.0 | 81.37 Neigh | 0.21826 | 0.21826 | 0.21826 | 0.0 | 9.89 Comm | 0.057704 | 0.057704 | 0.057704 | 0.0 | 2.61 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.01 Modify | 0.0013373 | 0.0013373 | 0.0013373 | 0.0 | 0.06 Other | | 0.1336 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22808 ave 22808 max 22808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22808 Ave neighs/atom = 196.621 Neighbor list builds = 416 Dangerous builds = 396 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466892 -410.21005 -410.21005 -185.58723 284.28457 -150.54818 -690.49808 -410.21005 0 1466900 -410.21188 -410.21188 36.600385 60.970134 66.151771 -17.320749 -410.21188 0 1467000 -410.21255 -410.21255 27.00299 32.646624 48.074695 0.28765078 -410.21255 0 1467100 -410.21261 -410.21261 13.956117 17.643406 26.792481 -2.5675342 -410.21261 0 1467200 -410.21262 -410.21262 4.3307557 6.1013896 10.019826 -3.1289486 -410.21262 0 1467300 -410.21262 -410.21262 2.6265867 3.4915963 5.6787849 -1.2906212 -410.21262 0 1467400 -410.21262 -410.21262 0.70938711 0.8130092 1.1946823 0.12046982 -410.21262 0 1467500 -410.21262 -410.21262 1.0392602 1.2862327 2.0126098 -0.18106202 -410.21262 0 1467600 -410.21262 -410.21262 -0.12191448 -0.11034273 -0.12443973 -0.13096099 -410.21262 0 1467700 -410.21262 -410.21262 -0.32295357 -0.10207689 0.19610475 -1.0628886 -410.21262 0 1467800 -410.21262 -410.21262 0.057164238 0.072193863 0.23306894 -0.13377009 -410.21262 0 1467900 -410.21262 -410.21262 0.024184669 0.023181848 -0.014186689 0.063558849 -410.21262 0 1468000 -410.21262 -410.21262 0.0012911127 0.0011476363 0.0014736684 0.0012520335 -410.21262 0 1468100 -410.21262 -410.21262 -3.6643557e-05 -4.9098447e-05 -3.0248077e-05 -3.0584146e-05 -410.21262 0 1468200 -410.21262 -410.21262 -1.3594443e-09 -2.8833321e-07 5.7854076e-07 -2.9428587e-07 -410.21262 0 1468300 -410.21262 -410.21262 1.2276137e-09 3.5231336e-09 3.9004414e-09 -3.7407341e-09 -410.21262 0 1468313 -410.21262 -410.21262 -5.6927978e-09 -6.9975159e-09 -8.3074758e-09 -1.7734017e-09 -410.21262 0 Loop time of 3.4755 on 1 procs for 1421 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.210046989 -410.21262253 -410.21262253 Force two-norm initial, final = 0.679558 1.06138e-11 Force max component initial, final = 0.591606 7.11726e-12 Final line search alpha, max atom move = 1 7.11726e-12 Iterations, force evaluations = 1421 2842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5563 | 2.5563 | 2.5563 | 0.0 | 73.55 Neigh | 0.49058 | 0.49058 | 0.49058 | 0.0 | 14.12 Comm | 0.14594 | 0.14594 | 0.14594 | 0.0 | 4.20 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.01 Modify | 0.017201 | 0.017201 | 0.017201 | 0.0 | 0.49 Other | | 0.2652 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22617 ave 22617 max 22617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22617 Ave neighs/atom = 194.974 Neighbor list builds = 484 Dangerous builds = 462 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1468313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468313 -410.26492 -410.26492 -185.65121 261.97998 -157.64865 -661.28497 -410.26492 0 1468400 -410.26724 -410.26724 9.3074216 28.017918 -2.2505801 2.1549266 -410.26724 0 1468500 -410.26729 -410.26729 -4.9262976 -4.5792121 -4.2301262 -5.9695545 -410.26729 0 1468600 -410.26729 -410.26729 2.1858325 0.75003707 2.3179389 3.4895216 -410.26729 0 1468700 -410.26729 -410.26729 -0.0042664141 -0.14387703 0.12532722 0.0057505677 -410.26729 0 1468800 -410.26729 -410.26729 0.31297308 0.24298045 0.51689261 0.17904618 -410.26729 0 1468900 -410.26729 -410.26729 0.081914575 0.075775785 0.092236171 0.07773177 -410.26729 0 1468943 -410.26729 -410.26729 -0.057779018 -0.092311544 -0.019122668 -0.061902842 -410.26729 0 Loop time of 1.10337 on 1 procs for 630 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.264919861 -410.267286913 -410.267286913 Force two-norm initial, final = 0.649709 0.000108548 Force max component initial, final = 0.566471 7.90403e-05 Final line search alpha, max atom move = 1 7.90403e-05 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84729 | 0.84729 | 0.84729 | 0.0 | 76.79 Neigh | 0.07609 | 0.07609 | 0.07609 | 0.0 | 6.90 Comm | 0.027531 | 0.027531 | 0.027531 | 0.0 | 2.50 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.01 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.06 Other | | 0.1517 | | | 13.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22672 ave 22672 max 22672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22672 Ave neighs/atom = 195.448 Neighbor list builds = 85 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1468943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468943 -410.31261 -410.31261 -157.92532 196.76386 -132.61571 -537.92409 -410.31261 0 1469000 -410.31421 -410.31421 -6.7364243 5.2727851 -3.3649181 -22.11714 -410.31421 0 1469100 -410.31425 -410.31425 -3.5613259 0.57176954 -1.5972326 -9.6585147 -410.31425 0 1469200 -410.31425 -410.31425 0.46781959 -0.72367491 0.17430871 1.952825 -410.31425 0 1469300 -410.31425 -410.31425 0.46220583 0.40593859 0.20280024 0.77787866 -410.31425 0 1469400 -410.31425 -410.31425 -0.0061165851 -0.0012100879 -0.0064061631 -0.010733504 -410.31425 0 1469500 -410.31425 -410.31425 -0.00045015846 -0.00082938674 -1.3000954e-05 -0.00050808768 -410.31425 0 1469600 -410.31425 -410.31425 -0.00097285086 0.00029620547 -0.0016804739 -0.0015342842 -410.31425 0 1469644 -410.31425 -410.31425 -9.7540507e-05 -0.00010703443 -1.6547463e-05 -0.00016903963 -410.31425 0 Loop time of 1.01461 on 1 procs for 701 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.312611215 -410.314250445 -410.314250445 Force two-norm initial, final = 0.526424 2.23232e-07 Force max component initial, final = 0.460714 1.44791e-07 Final line search alpha, max atom move = 1 1.44791e-07 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83039 | 0.83039 | 0.83039 | 0.0 | 81.84 Neigh | 0.084215 | 0.084215 | 0.084215 | 0.0 | 8.30 Comm | 0.027383 | 0.027383 | 0.027383 | 0.0 | 2.70 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.07 Other | | 0.07175 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 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 : 1469644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469644 -410.34629 -410.34629 -119.56826 139.77815 -100.9674 -397.51555 -410.34629 0 1469700 -410.34709 -410.34709 -11.064223 -24.277563 -14.960078 6.0449723 -410.34709 0 1469800 -410.34711 -410.34711 1.6441165 2.3001177 1.4922908 1.139941 -410.34711 0 1469900 -410.34711 -410.34711 0.21346587 0.2551017 -0.57985656 0.96515248 -410.34711 0 1470000 -410.34711 -410.34711 0.036688476 0.053628562 0.070552324 -0.014115458 -410.34711 0 1470100 -410.34711 -410.34711 -0.023878173 0.0060885984 -0.0024628049 -0.075260313 -410.34711 0 1470200 -410.34711 -410.34711 0.0060258036 0.0015083607 0.0085604719 0.0080085782 -410.34711 0 1470207 -410.34711 -410.34711 -3.3251277e-05 0.0010448282 0.00024774503 -0.0013923271 -410.34711 0 Loop time of 0.974689 on 1 procs for 563 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.346291424 -410.347108495 -410.347108495 Force two-norm initial, final = 0.386385 2.34886e-06 Force max component initial, final = 0.340408 1.19239e-06 Final line search alpha, max atom move = 1 1.19239e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84354 | 0.84354 | 0.84354 | 0.0 | 86.54 Neigh | 0.029808 | 0.029808 | 0.029808 | 0.0 | 3.06 Comm | 0.02097 | 0.02097 | 0.02097 | 0.0 | 2.15 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.06 Other | | 0.07963 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 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 : 1470207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470207 -410.36001 -410.36001 -84.073757 40.524749 -59.886598 -232.85942 -410.36001 0 1470300 -410.36022 -410.36022 2.072508 0.54642659 3.5078364 2.1632611 -410.36022 0 1470400 -410.36022 -410.36022 0.092229582 0.17553732 -0.21385983 0.31501126 -410.36022 0 1470500 -410.36022 -410.36022 0.080106503 0.17292496 -0.0048331884 0.072227739 -410.36022 0 1470600 -410.36022 -410.36022 0.021065377 0.077198496 -0.17299089 0.15898853 -410.36022 0 1470700 -410.36022 -410.36022 0.0044063875 0.073245427 -0.034810091 -0.025216174 -410.36022 0 1470726 -410.36022 -410.36022 -0.0020390183 0.010980611 -0.0018609912 -0.015236674 -410.36022 0 Loop time of 0.604426 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 = -410.360010597 -410.360220914 -410.360220914 Force two-norm initial, final = 0.214654 2.36364e-05 Force max component initial, final = 0.199385 1.30468e-05 Final line search alpha, max atom move = 1 1.30468e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51786 | 0.51786 | 0.51786 | 0.0 | 85.68 Neigh | 0.017584 | 0.017584 | 0.017584 | 0.0 | 2.91 Comm | 0.017419 | 0.017419 | 0.017419 | 0.0 | 2.88 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.09 Other | | 0.05092 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 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 : 1470726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470726 -410.35109 -410.35109 -32.930848 -72.846425 -45.856037 19.909919 -410.35109 0 1470800 -410.35116 -410.35116 -1.0371782 -0.55970478 -2.944753 0.39292336 -410.35116 0 1470900 -410.35116 -410.35116 0.68277977 0.46424374 0.91891339 0.66518219 -410.35116 0 1471000 -410.35116 -410.35116 -0.44447735 -0.029803926 -0.48108518 -0.82254295 -410.35116 0 1471100 -410.35116 -410.35116 -0.021845083 -0.040349172 -0.018288875 -0.0068972011 -410.35116 0 1471200 -410.35116 -410.35116 0.0003094842 0.0019646539 0.00078417211 -0.0018203734 -410.35116 0 1471300 -410.35116 -410.35116 -7.8644583e-06 8.316025e-05 -0.00025831027 0.00015155665 -410.35116 0 1471400 -410.35116 -410.35116 3.8123264e-05 4.0479923e-05 9.9720481e-05 -2.5830612e-05 -410.35116 0 1471421 -410.35116 -410.35116 -1.074366e-05 -2.4493876e-05 -9.9264328e-06 2.1893279e-06 -410.35116 0 Loop time of 0.996472 on 1 procs for 695 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.351093927 -410.351159683 -410.351159683 Force two-norm initial, final = 0.0832268 2.53414e-08 Force max component initial, final = 0.0623702 2.09717e-08 Final line search alpha, max atom move = 1 2.09717e-08 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86325 | 0.86325 | 0.86325 | 0.0 | 86.63 Neigh | 0.0096703 | 0.0096703 | 0.0096703 | 0.0 | 0.97 Comm | 0.023056 | 0.023056 | 0.023056 | 0.0 | 2.31 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.07 Other | | 0.09959 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 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 : 1471421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471421 -410.32055 -410.32055 48.951257 -153.8633 -9.7728357 310.48991 -410.32055 0 1471500 -410.32119 -410.32119 -1.5107777 -3.5655988 -1.17079 0.2040557 -410.32119 0 1471600 -410.3212 -410.3212 0.69894468 2.7786947 -1.3753757 0.69351503 -410.3212 0 1471700 -410.3212 -410.3212 1.0704965 1.0891677 1.4537366 0.66858515 -410.3212 0 1471800 -410.3212 -410.3212 -0.012912273 -0.010033668 -0.012780618 -0.015922533 -410.3212 0 1471900 -410.3212 -410.3212 -0.003768451 -0.00289695 -0.0085046351 9.6231958e-05 -410.3212 0 1472000 -410.3212 -410.3212 -0.0029044499 -0.0030702692 -0.0018238231 -0.0038192574 -410.3212 0 1472063 -410.3212 -410.3212 0.00022324238 -0.0004536479 -0.00038840534 0.0015117804 -410.3212 0 Loop time of 1.21625 on 1 procs for 642 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.320551778 -410.321196071 -410.321196071 Force two-norm initial, final = 0.314493 2.22816e-06 Force max component initial, final = 0.265832 1.29421e-06 Final line search alpha, max atom move = 1 1.29421e-06 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0532 | 1.0532 | 1.0532 | 0.0 | 86.59 Neigh | 0.016617 | 0.016617 | 0.016617 | 0.0 | 1.37 Comm | 0.034886 | 0.034886 | 0.034886 | 0.0 | 2.87 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.06 Other | | 0.1107 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 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 : 1472063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472063 -410.27125 -410.27125 128.71557 -218.57089 34.528503 570.18911 -410.27125 0 1472100 -410.27292 -410.27292 -5.0617367 5.357866 -13.344313 -7.1987633 -410.27292 0 1472200 -410.273 -410.273 -1.5712976 0.52008692 1.9003413 -7.134321 -410.273 0 1472300 -410.273 -410.273 0.62864099 0.14424044 0.7238023 1.0178802 -410.273 0 1472400 -410.273 -410.273 -0.21675996 0.0075381221 -0.57144199 -0.086375998 -410.273 0 1472500 -410.273 -410.273 -0.002989951 0.013758955 -0.008333889 -0.014394919 -410.273 0 1472600 -410.273 -410.273 -0.007698567 -0.004281799 -0.0033966679 -0.015417234 -410.273 0 1472688 -410.273 -410.273 -0.012639936 -0.017732569 -0.0099787345 -0.010208505 -410.273 0 Loop time of 1.14308 on 1 procs for 625 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.271245821 -410.273000273 -410.273000273 Force two-norm initial, final = 0.550252 2.17565e-05 Force max component initial, final = 0.488201 1.51878e-05 Final line search alpha, max atom move = 1 1.51878e-05 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97994 | 0.97994 | 0.97994 | 0.0 | 85.73 Neigh | 0.024531 | 0.024531 | 0.024531 | 0.0 | 2.15 Comm | 0.024756 | 0.024756 | 0.024756 | 0.0 | 2.17 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.07 Other | | 0.113 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 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 : 1472688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472688 -410.20947 -410.20947 217.53975 -202.90007 79.55049 775.96883 -410.20947 0 1472700 -410.21183 -410.21183 176.53683 378.47157 28.661137 122.47777 -410.21183 0 1472800 -410.21243 -410.21243 -10.106019 -20.763582 8.1479792 -17.702453 -410.21243 0 1472900 -410.21244 -410.21244 -1.053304 1.6248527 -0.49451206 -4.2902527 -410.21244 0 1473000 -410.21244 -410.21244 -0.021417403 -0.078453804 -0.018593694 0.032795288 -410.21244 0 1473100 -410.21244 -410.21244 0.0056210809 -0.21078333 -0.091889806 0.31953638 -410.21244 0 1473200 -410.21244 -410.21244 -0.018803809 -0.032099932 -0.0026439687 -0.021667525 -410.21244 0 1473300 -410.21244 -410.21244 0.011820022 0.026363942 0.017180237 -0.0080841131 -410.21244 0 1473331 -410.21244 -410.21244 -0.016060837 -0.0062613592 -0.041991316 7.0163376e-05 -410.21244 0 Loop time of 1.18449 on 1 procs for 643 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.20947102 -410.212435722 -410.212435722 Force two-norm initial, final = 0.724027 3.72001e-05 Force max component initial, final = 0.66447 3.5961e-05 Final line search alpha, max atom move = 1 3.5961e-05 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0169 | 1.0169 | 1.0169 | 0.0 | 85.85 Neigh | 0.024647 | 0.024647 | 0.024647 | 0.0 | 2.08 Comm | 0.039443 | 0.039443 | 0.039443 | 0.0 | 3.33 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.06 Other | | 0.1027 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22776 ave 22776 max 22776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22776 Ave neighs/atom = 196.345 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 : 1473331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473331 -410.14209 -410.14209 236.61626 -281.02336 107.16359 883.70855 -410.14209 0 1473400 -410.14569 -410.14569 -6.5689009 -27.87902 -4.5964775 12.768795 -410.14569 0 1473500 -410.14575 -410.14575 -0.31371257 -0.30972839 -0.26694221 -0.3644671 -410.14575 0 1473600 -410.14575 -410.14575 -0.090721152 0.012424486 -0.0046223083 -0.27996563 -410.14575 0 1473700 -410.14575 -410.14575 0.027245346 0.06037664 0.011402455 0.009956943 -410.14575 0 1473800 -410.14575 -410.14575 0.012723231 0.013525352 -0.0017219424 0.026366285 -410.14575 0 1473900 -410.14575 -410.14575 0.0085418628 0.020819268 -0.0052391111 0.010045431 -410.14575 0 1474000 -410.14575 -410.14575 0.0060604077 0.019344532 0.0052718793 -0.0064351876 -410.14575 0 1474012 -410.14575 -410.14575 0.004840929 -0.0067658082 0.013399089 0.0078895065 -410.14575 0 Loop time of 1.76816 on 1 procs for 681 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.142089781 -410.145749358 -410.145749358 Force two-norm initial, final = 0.835405 1.65135e-05 Force max component initial, final = 0.756875 1.14771e-05 Final line search alpha, max atom move = 1 1.14771e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4656 | 1.4656 | 1.4656 | 0.0 | 82.89 Neigh | 0.083655 | 0.083655 | 0.083655 | 0.0 | 4.73 Comm | 0.058782 | 0.058782 | 0.058782 | 0.0 | 3.32 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.016444 | 0.016444 | 0.016444 | 0.0 | 0.93 Other | | 0.1435 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22704 ave 22704 max 22704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22704 Ave neighs/atom = 195.724 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 : 1474012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474012 -410.07384 -410.07384 231.70198 -307.38837 89.536545 912.95776 -410.07384 0 1474100 -410.07751 -410.07751 16.5559 16.678536 14.931902 18.057263 -410.07751 0 1474200 -410.07755 -410.07755 -0.030767597 0.16290514 -0.15751192 -0.097696018 -410.07755 0 1474300 -410.07755 -410.07755 0.20450994 0.16693805 0.14551304 0.30107873 -410.07755 0 1474400 -410.07755 -410.07755 -0.036876718 -0.021643157 -0.12458521 0.03559821 -410.07755 0 1474500 -410.07755 -410.07755 -0.05923618 -0.0084199907 -0.067818707 -0.10146984 -410.07755 0 1474600 -410.07755 -410.07755 -0.00056262535 -3.9858394e-05 -0.00034290099 -0.0013051167 -410.07755 0 1474700 -410.07755 -410.07755 -0.00038483801 -0.00013247384 0.00011878376 -0.0011408239 -410.07755 0 1474765 -410.07755 -410.07755 1.9519708e-07 -2.4371454e-05 3.1613736e-05 -6.6566905e-06 -410.07755 0 Loop time of 1.14863 on 1 procs for 753 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.073843325 -410.077553696 -410.077553696 Force two-norm initial, final = 0.864399 3.91606e-08 Force max component initial, final = 0.782098 2.70853e-08 Final line search alpha, max atom move = 1 2.70853e-08 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89084 | 0.89084 | 0.89084 | 0.0 | 77.56 Neigh | 0.10709 | 0.10709 | 0.10709 | 0.0 | 9.32 Comm | 0.033468 | 0.033468 | 0.033468 | 0.0 | 2.91 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.08 Other | | 0.1162 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22868 ave 22868 max 22868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22868 Ave neighs/atom = 197.138 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 : 1474765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474765 -410.00855 -410.00855 219.27316 -305.3251 69.367323 893.77726 -410.00855 0 1474800 -410.01165 -410.01165 -40.561707 -41.150297 -48.04567 -32.489155 -410.01165 0 1474900 -410.01188 -410.01188 -0.66249774 -7.1443311 -8.2728103 13.429648 -410.01188 0 1475000 -410.0119 -410.0119 -0.88836107 -6.2267895 -7.1870032 10.748709 -410.0119 0 1475100 -410.01191 -410.01191 -2.9184984 -6.6830848 -7.3798707 5.3074602 -410.01191 0 1475200 -410.01192 -410.01192 -1.1167705 -1.5105675 0.030863361 -1.8706074 -410.01192 0 1475300 -410.01192 -410.01192 0.094499646 -0.081618671 0.11044324 0.25467437 -410.01192 0 1475400 -410.01192 -410.01192 0.014574756 0.014653229 0.0098811605 0.019189878 -410.01192 0 1475500 -410.01192 -410.01192 1.7805674e-05 -4.8898996e-05 2.8808757e-07 0.00010202793 -410.01192 0 1475600 -410.01192 -410.01192 1.9005874e-06 6.3371104e-06 -1.526165e-06 8.9081697e-07 -410.01192 0 1475700 -410.01192 -410.01192 1.1703865e-07 2.2631897e-07 -3.7656011e-08 1.6245298e-07 -410.01192 0 1475743 -410.01192 -410.01192 1.0474627e-09 -3.3485198e-09 8.216078e-09 -1.7251701e-09 -410.01192 0 Loop time of 1.55363 on 1 procs for 978 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.008548561 -410.01192195 -410.01192195 Force two-norm initial, final = 0.844452 8.43051e-12 Force max component initial, final = 0.765823 7.04068e-12 Final line search alpha, max atom move = 1 7.04068e-12 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1796 | 1.1796 | 1.1796 | 0.0 | 75.92 Neigh | 0.20761 | 0.20761 | 0.20761 | 0.0 | 13.36 Comm | 0.048516 | 0.048516 | 0.048516 | 0.0 | 3.12 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.02 Modify | 0.0011649 | 0.0011649 | 0.0011649 | 0.0 | 0.07 Other | | 0.1165 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22892 ave 22892 max 22892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22892 Ave neighs/atom = 197.345 Neighbor list builds = 350 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475743 -409.94974 -409.94974 160.65556 -331.6648 30.219715 783.41178 -409.94974 0 1475800 -409.95229 -409.95229 -21.159241 -30.460195 18.404183 -51.421711 -409.95229 0 1475900 -409.95234 -409.95234 -2.2275458 -0.029502396 -8.7617062 2.1085713 -409.95234 0 1476000 -409.95234 -409.95234 -0.46781864 -0.87681496 1.0159628 -1.5426037 -409.95234 0 1476100 -409.95235 -409.95235 -0.18943721 0.011288145 -0.27256697 -0.3070328 -409.95235 0 1476200 -409.95235 -409.95235 -0.017606432 -0.00027095556 -0.039779582 -0.012768758 -409.95235 0 1476266 -409.95235 -409.95235 -0.010197617 -0.019730088 -0.005634125 -0.0052286391 -409.95235 0 Loop time of 0.800803 on 1 procs for 523 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.949739074 -409.952345015 -409.952345015 Force two-norm initial, final = 0.758213 2.4384e-05 Force max component initial, final = 0.671387 1.69152e-05 Final line search alpha, max atom move = 1 1.69152e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64979 | 0.64979 | 0.64979 | 0.0 | 81.14 Neigh | 0.063139 | 0.063139 | 0.063139 | 0.0 | 7.88 Comm | 0.022404 | 0.022404 | 0.022404 | 0.0 | 2.80 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.08 Other | | 0.06468 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22872 ave 22872 max 22872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22872 Ave neighs/atom = 197.172 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 : 1476266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476266 -409.89907 -409.89907 114.30675 -297.23611 2.7942897 637.36208 -409.89907 0 1476300 -409.90083 -409.90083 -7.2064204 -17.855452 2.9957086 -6.7595181 -409.90083 0 1476400 -409.90089 -409.90089 5.8183673 6.5652495 8.7903437 2.0995087 -409.90089 0 1476500 -409.90089 -409.90089 -2.4506372 -2.5555952 -2.5042458 -2.2920707 -409.90089 0 1476600 -409.90089 -409.90089 -0.14008757 -0.0079238144 -0.20747474 -0.20486416 -409.90089 0 1476700 -409.90089 -409.90089 0.034144964 0.026403004 0.015364879 0.060667008 -409.90089 0 1476800 -409.90089 -409.90089 -0.0025260553 -0.049425758 0.00695178 0.034895812 -409.90089 0 1476873 -409.90089 -409.90089 0.025087053 0.025727885 0.045494981 0.0040382926 -409.90089 0 Loop time of 0.791072 on 1 procs for 607 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 = -409.89907147 -409.900888078 -409.900888078 Force two-norm initial, final = 0.627268 4.53215e-05 Force max component initial, final = 0.546302 3.89981e-05 Final line search alpha, max atom move = 1 3.89981e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65439 | 0.65439 | 0.65439 | 0.0 | 82.72 Neigh | 0.045575 | 0.045575 | 0.045575 | 0.0 | 5.76 Comm | 0.024032 | 0.024032 | 0.024032 | 0.0 | 3.04 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.08 Other | | 0.0663 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22868 ave 22868 max 22868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22868 Ave neighs/atom = 197.138 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 : 1476873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476873 -409.85809 -409.85809 74.757411 -241.3065 -18.479889 484.05862 -409.85809 0 1476900 -409.85916 -409.85916 8.3333789 4.303052 12.915325 7.7817598 -409.85916 0 1477000 -409.85921 -409.85921 0.41814916 1.2854842 1.1247513 -1.155788 -409.85921 0 1477100 -409.85921 -409.85921 1.0813861 0.90275683 0.59121264 1.7501889 -409.85921 0 1477200 -409.85921 -409.85921 -0.024815173 -0.0072139144 -0.03611353 -0.031118075 -409.85921 0 1477300 -409.85921 -409.85921 -0.049004763 -0.10480763 0.073370833 -0.11557749 -409.85921 0 1477400 -409.85921 -409.85921 -6.0665047e-05 -0.0024859509 0.00034300257 0.0019609532 -409.85921 0 1477500 -409.85921 -409.85921 0.00071463786 3.9920213e-06 0.00069626737 0.0014436542 -409.85921 0 1477600 -409.85921 -409.85921 -0.00036832118 -0.00040249262 2.3245443e-06 -0.00070479545 -409.85921 0 1477700 -409.85921 -409.85921 -0.00022634251 -9.795506e-05 -0.00054878763 -3.2284853e-05 -409.85921 0 1477800 -409.85921 -409.85921 8.79169e-05 9.7279549e-05 0.00022101998 -5.4548826e-05 -409.85921 0 1477849 -409.85921 -409.85921 1.1488783e-05 0.00027054098 2.4073908e-05 -0.00026014854 -409.85921 0 Loop time of 1.54252 on 1 procs for 976 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.858092843 -409.85921017 -409.85921017 Force two-norm initial, final = 0.483672 3.31955e-07 Force max component initial, final = 0.41495 2.31969e-07 Final line search alpha, max atom move = 1 2.31969e-07 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3076 | 1.3076 | 1.3076 | 0.0 | 84.77 Neigh | 0.022764 | 0.022764 | 0.022764 | 0.0 | 1.48 Comm | 0.051125 | 0.051125 | 0.051125 | 0.0 | 3.31 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.01 Modify | 0.0010362 | 0.0010362 | 0.0010362 | 0.0 | 0.07 Other | | 0.1598 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22860 ave 22860 max 22860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22860 Ave neighs/atom = 197.069 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1477849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477849 -409.82816 -409.82816 30.454681 -179.51628 -43.626207 314.50653 -409.82816 0 1477900 -409.82868 -409.82868 -1.3057845 -29.326463 23.175874 2.2332357 -409.82868 0 1478000 -409.82869 -409.82869 -0.27537693 -1.6736011 -0.47530233 1.3227726 -409.82869 0 1478100 -409.82869 -409.82869 -1.1773142 -1.6264343 -1.8794373 -0.026070979 -409.82869 0 1478200 -409.82869 -409.82869 -0.092886375 -0.076022061 -0.077249991 -0.12538707 -409.82869 0 1478300 -409.82869 -409.82869 -0.027626376 -0.024887873 -0.042988652 -0.015002604 -409.82869 0 1478400 -409.82869 -409.82869 6.2678324e-05 0.00031841869 7.9512667e-05 -0.00020989638 -409.82869 0 1478500 -409.82869 -409.82869 2.7563217e-07 1.6690549e-05 -1.3334369e-05 -2.5292827e-06 -409.82869 0 1478600 -409.82869 -409.82869 -5.5056481e-07 2.0592102e-06 8.9527856e-07 -4.6061832e-06 -409.82869 0 1478700 -409.82869 -409.82869 2.6892521e-09 1.0953186e-08 -2.9269234e-09 4.1494222e-11 -409.82869 0 1478800 -409.82869 -409.82869 -6.2731309e-09 -3.6912265e-09 -7.3949573e-09 -7.7332088e-09 -409.82869 0 1478833 -409.82869 -409.82869 2.267796e-10 1.5362134e-09 3.9134529e-09 -4.7693275e-09 -409.82869 0 Loop time of 1.58529 on 1 procs for 984 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.828159212 -409.828691222 -409.828691222 Force two-norm initial, final = 0.327182 5.8477e-12 Force max component initial, final = 0.269628 4.08839e-12 Final line search alpha, max atom move = 1 4.08839e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3689 | 1.3689 | 1.3689 | 0.0 | 86.35 Neigh | 0.046044 | 0.046044 | 0.046044 | 0.0 | 2.90 Comm | 0.049829 | 0.049829 | 0.049829 | 0.0 | 3.14 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0010457 | 0.0010457 | 0.0010457 | 0.0 | 0.07 Other | | 0.1192 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22860 ave 22860 max 22860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22860 Ave neighs/atom = 197.069 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 : 1478833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478833 -409.81007 -409.81007 11.117169 -94.534909 -48.114979 176.0014 -409.81007 0 1478900 -409.81025 -409.81025 -2.2933518 1.6113726 -4.8221758 -3.6692523 -409.81025 0 1479000 -409.81025 -409.81025 -0.05964277 -0.21521186 0.011299227 0.024984327 -409.81025 0 1479100 -409.81025 -409.81025 0.068418766 0.14618127 0.028770623 0.0303044 -409.81025 0 1479200 -409.81025 -409.81025 3.359665e-06 -0.00019408173 -0.00012001676 0.00032417748 -409.81025 0 1479300 -409.81025 -409.81025 -7.5224143e-07 1.2707277e-05 1.2057528e-05 -2.7021529e-05 -409.81025 0 1479400 -409.81025 -409.81025 1.6195847e-10 1.0620991e-09 -4.0312651e-09 3.4550414e-09 -409.81025 0 1479500 -409.81025 -409.81025 5.1761104e-09 1.0376352e-08 8.5473179e-10 4.2972468e-09 -409.81025 0 1479600 -409.81025 -409.81025 9.8292659e-10 7.944836e-11 4.636319e-10 2.4056995e-09 -409.81025 0 1479642 -409.81025 -409.81025 1.3941058e-09 3.0310623e-09 2.6219167e-09 -1.4706616e-09 -409.81025 0 Loop time of 1.35201 on 1 procs for 809 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.810071088 -409.8102531 -409.8102531 Force two-norm initial, final = 0.185137 3.92558e-12 Force max component initial, final = 0.150894 2.59883e-12 Final line search alpha, max atom move = 1 2.59883e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2292 | 1.2292 | 1.2292 | 0.0 | 90.92 Neigh | 0.0065756 | 0.0065756 | 0.0065756 | 0.0 | 0.49 Comm | 0.024748 | 0.024748 | 0.024748 | 0.0 | 1.83 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.06 Other | | 0.09053 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22840 ave 22840 max 22840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22840 Ave neighs/atom = 196.897 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 : 1479642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479642 -409.80425 -409.80425 -3.3586961 -6.3807387 -46.228977 42.533628 -409.80425 0 1479700 -409.80427 -409.80427 -1.921367 -2.2876417 -2.0235191 -1.4529401 -409.80427 0 1479800 -409.80427 -409.80427 -0.46113129 -0.51772304 -0.1718494 -0.69382142 -409.80427 0 1479900 -409.80427 -409.80427 -0.16223181 0.16585179 -0.18645442 -0.4660928 -409.80427 0 1480000 -409.80427 -409.80427 0.016928168 0.023255015 0.030871001 -0.0033415139 -409.80427 0 1480100 -409.80427 -409.80427 -0.0017063234 -0.011147334 0.0065995967 -0.0005712327 -409.80427 0 1480109 -409.80427 -409.80427 0.0093206226 -0.0018666611 0.020467537 0.0093609924 -409.80427 0 Loop time of 0.793303 on 1 procs for 467 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.80424767 -409.804266308 -409.804266308 Force two-norm initial, final = 0.0573436 1.96199e-05 Force max component initial, final = 0.0396351 1.75487e-05 Final line search alpha, max atom move = 1 1.75487e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69542 | 0.69542 | 0.69542 | 0.0 | 87.66 Neigh | 0.0048201 | 0.0048201 | 0.0048201 | 0.0 | 0.61 Comm | 0.015106 | 0.015106 | 0.015106 | 0.0 | 1.90 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.06 Other | | 0.07739 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22836 ave 22836 max 22836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22836 Ave neighs/atom = 196.862 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480109 -409.81081 -409.81081 -12.783099 82.314723 -37.549864 -83.114157 -409.81081 0 1480200 -409.81085 -409.81085 0.011689953 -0.24478764 0.07597873 0.20387877 -409.81085 0 1480300 -409.81085 -409.81085 0.086537191 0.16931792 0.015233942 0.075059708 -409.81085 0 1480400 -409.81085 -409.81085 0.018901439 0.029199131 0.015599792 0.011905393 -409.81085 0 1480500 -409.81085 -409.81085 0.0016950956 -0.014346024 0.007823701 0.01160761 -409.81085 0 1480600 -409.81085 -409.81085 7.1873493e-05 8.4751509e-05 2.8638425e-05 0.00010223054 -409.81085 0 1480700 -409.81085 -409.81085 7.0970386e-08 -7.0939292e-09 1.1426773e-07 1.0573736e-07 -409.81085 0 1480756 -409.81085 -409.81085 -1.0533873e-09 -6.3407313e-09 -3.0617488e-09 6.2423184e-09 -409.81085 0 Loop time of 0.995398 on 1 procs for 647 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.810812319 -409.810853975 -409.810853975 Force two-norm initial, final = 0.10838 1.3115e-11 Force max component initial, final = 0.0712593 5.43591e-12 Final line search alpha, max atom move = 1 5.43591e-12 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90257 | 0.90257 | 0.90257 | 0.0 | 90.67 Neigh | 0.0077434 | 0.0077434 | 0.0077434 | 0.0 | 0.78 Comm | 0.020995 | 0.020995 | 0.020995 | 0.0 | 2.11 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.07 Other | | 0.06326 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22944 ave 22944 max 22944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22944 Ave neighs/atom = 197.793 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 : 1480756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480756 -409.82968 -409.82968 -24.699378 170.61402 -34.920928 -209.79123 -409.82968 0 1480800 -409.82992 -409.82992 3.5033172 5.5694282 4.5594506 0.38107295 -409.82992 0 1480900 -409.82992 -409.82992 0.20868336 0.56685962 -0.2327562 0.29194665 -409.82992 0 1481000 -409.82992 -409.82992 0.0067937462 0.010007307 0.027266413 -0.016892482 -409.82992 0 1481100 -409.82992 -409.82992 -0.0042053116 -0.0047014029 -0.0055472551 -0.0023672768 -409.82992 0 1481132 -409.82992 -409.82992 -0.0021527139 -0.0029897219 -0.0012392793 -0.0022291405 -409.82992 0 Loop time of 0.699404 on 1 procs for 376 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.829682364 -409.829924679 -409.829924679 Force two-norm initial, final = 0.241971 3.40702e-06 Force max component initial, final = 0.179865 2.56286e-06 Final line search alpha, max atom move = 1 2.56286e-06 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5979 | 0.5979 | 0.5979 | 0.0 | 85.49 Neigh | 0.0060005 | 0.0060005 | 0.0060005 | 0.0 | 0.86 Comm | 0.028692 | 0.028692 | 0.028692 | 0.0 | 4.10 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.06 Other | | 0.06629 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22932 ave 22932 max 22932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22932 Ave neighs/atom = 197.69 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 : 1481132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481132 -409.86056 -409.86056 -31.523426 258.43203 -28.87228 -324.13003 -409.86056 0 1481200 -409.86115 -409.86115 9.8858252 8.7518118 23.603552 -2.6978885 -409.86115 0 1481300 -409.86115 -409.86115 0.076994377 0.1160274 -0.0832713 0.19822703 -409.86115 0 1481400 -409.86115 -409.86115 0.20234667 0.58326859 0.065311412 -0.041539988 -409.86115 0 1481500 -409.86115 -409.86115 -0.0006252088 -0.0088117483 -0.0025683444 0.0095044663 -409.86115 0 1481600 -409.86115 -409.86115 2.4227158e-05 1.8172014e-05 2.6846112e-05 2.7663348e-05 -409.86115 0 1481684 -409.86115 -409.86115 -2.08183e-06 -1.4878421e-06 -3.3666369e-06 -1.3910109e-06 -409.86115 0 Loop time of 0.844431 on 1 procs for 552 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.860556181 -409.861154097 -409.861154097 Force two-norm initial, final = 0.369557 3.3906e-09 Force max component initial, final = 0.277883 2.88633e-09 Final line search alpha, max atom move = 1 2.88633e-09 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69779 | 0.69779 | 0.69779 | 0.0 | 82.63 Neigh | 0.040435 | 0.040435 | 0.040435 | 0.0 | 4.79 Comm | 0.019943 | 0.019943 | 0.019943 | 0.0 | 2.36 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.07 Other | | 0.08558 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22936 ave 22936 max 22936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22936 Ave neighs/atom = 197.724 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 : 1481684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481684 -409.90284 -409.90284 -32.450569 346.26771 -21.080902 -422.53851 -409.90284 0 1481700 -409.9038 -409.9038 -2.5975466 -34.720009 29.873877 -2.9465076 -409.9038 0 1481800 -409.90391 -409.90391 0.29862227 7.7751086 -26.436614 19.557372 -409.90391 0 1481900 -409.90391 -409.90391 -0.88760804 -2.091151 0.44012334 -1.0117965 -409.90391 0 1482000 -409.90391 -409.90391 -0.13909852 -0.086954563 -0.2425832 -0.087757803 -409.90391 0 1482100 -409.90391 -409.90391 0.061651073 0.084143159 0.046033153 0.054776905 -409.90391 0 1482200 -409.90391 -409.90391 2.5107937e-05 -0.0047380701 -0.0067848394 0.011598233 -409.90391 0 1482300 -409.90391 -409.90391 -0.0018102804 -0.0027870204 0.0016716422 -0.004315463 -409.90391 0 1482400 -409.90391 -409.90391 1.8033166e-07 7.2872355e-06 -1.4699471e-06 -5.2762934e-06 -409.90391 0 1482500 -409.90391 -409.90391 6.2233757e-09 -2.8471106e-09 -6.9950347e-09 2.8512272e-08 -409.90391 0 1482600 -409.90391 -409.90391 1.0562708e-09 1.3158336e-09 1.0282835e-09 8.2469519e-10 -409.90391 0 1482634 -409.90391 -409.90391 -3.8480161e-10 -1.776263e-09 8.8285932e-09 -8.206735e-09 -409.90391 0 Loop time of 1.6059 on 1 procs for 950 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.902844481 -409.903913566 -409.903913566 Force two-norm initial, final = 0.486584 1.05898e-11 Force max component initial, final = 0.362231 7.56865e-12 Final line search alpha, max atom move = 1 7.56865e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3541 | 1.3541 | 1.3541 | 0.0 | 84.32 Neigh | 0.062818 | 0.062818 | 0.062818 | 0.0 | 3.91 Comm | 0.049094 | 0.049094 | 0.049094 | 0.0 | 3.06 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.02 Modify | 0.0009973 | 0.0009973 | 0.0009973 | 0.0 | 0.06 Other | | 0.1386 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22932 ave 22932 max 22932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22932 Ave neighs/atom = 197.69 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 : 1482634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482634 -409.95534 -409.95534 -58.630627 390.11816 -19.318892 -546.69115 -409.95534 0 1482700 -409.957 -409.957 2.9575653 -5.262633 14.743181 -0.60785219 -409.957 0 1482800 -409.95702 -409.95702 0.58938244 3.4103 -4.2858518 2.6436991 -409.95702 0 1482900 -409.95702 -409.95702 -0.16855708 -0.48586812 0.21483082 -0.23463393 -409.95702 0 1483000 -409.95702 -409.95702 0.050155399 0.15954284 0.18212571 -0.19120236 -409.95702 0 1483050 -409.95702 -409.95702 0.028354124 0.046511479 0.026564448 0.011986445 -409.95702 0 Loop time of 0.481809 on 1 procs for 416 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.955339769 -409.957023627 -409.957023627 Force two-norm initial, final = 0.59827 5.01878e-05 Force max component initial, final = 0.468633 3.98563e-05 Final line search alpha, max atom move = 1 3.98563e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40189 | 0.40189 | 0.40189 | 0.0 | 83.41 Neigh | 0.024957 | 0.024957 | 0.024957 | 0.0 | 5.18 Comm | 0.014558 | 0.014558 | 0.014558 | 0.0 | 3.02 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.09 Other | | 0.03988 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22964 ave 22964 max 22964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22964 Ave neighs/atom = 197.966 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 : 1483050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483050 -410.01591 -410.01591 -91.024326 404.3176 -22.400148 -654.99044 -410.01591 0 1483100 -410.01816 -410.01816 -21.889564 -27.946534 -6.4933301 -31.228829 -410.01816 0 1483200 -410.01825 -410.01825 -1.5123509 -2.1094117 -1.855488 -0.57215301 -410.01825 0 1483300 -410.01825 -410.01825 -0.60342133 0.78031601 -0.65908329 -1.9314967 -410.01825 0 1483400 -410.01825 -410.01825 0.68273782 0.20963912 0.72096362 1.1176107 -410.01825 0 1483500 -410.01825 -410.01825 0.027883684 0.024116446 0.04013541 0.019399197 -410.01825 0 1483600 -410.01825 -410.01825 0.0095019652 0.0027874924 0.012727955 0.012990448 -410.01825 0 1483622 -410.01825 -410.01825 0.00016616122 0.00067056595 -0.00041384541 0.00024176312 -410.01825 0 Loop time of 0.759525 on 1 procs for 572 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.015913347 -410.018252673 -410.018252673 Force two-norm initial, final = 0.686309 8.32571e-07 Force max component initial, final = 0.561418 5.74533e-07 Final line search alpha, max atom move = 1 5.74533e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61235 | 0.61235 | 0.61235 | 0.0 | 80.62 Neigh | 0.039132 | 0.039132 | 0.039132 | 0.0 | 5.15 Comm | 0.021085 | 0.021085 | 0.021085 | 0.0 | 2.78 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.08 Other | | 0.08625 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22996 ave 22996 max 22996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22996 Ave neighs/atom = 198.241 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 : 1483622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483622 -410.08116 -410.08116 -148.77014 342.96956 -40.821617 -748.45837 -410.08116 0 1483700 -410.08411 -410.08411 10.666549 3.1853691 -4.2675331 33.08181 -410.08411 0 1483800 -410.08414 -410.08414 0.40570592 -0.24740247 1.1247 0.33982019 -410.08414 0 1483900 -410.08414 -410.08414 0.49550381 -0.17035434 0.5773256 1.0795402 -410.08414 0 1484000 -410.08414 -410.08414 -0.25549249 -0.67379341 -0.01599737 -0.076686703 -410.08414 0 1484100 -410.08414 -410.08414 -0.17836521 -0.33824437 -0.020641185 -0.17621007 -410.08414 0 1484200 -410.08414 -410.08414 -0.00066974379 0.0057573387 -0.001217178 -0.0065493921 -410.08414 0 1484300 -410.08414 -410.08414 -0.00039636975 -0.00012114232 -0.00098688871 -8.1078206e-05 -410.08414 0 1484400 -410.08414 -410.08414 -2.9261618e-09 1.5230304e-09 -1.944096e-08 9.1394445e-09 -410.08414 0 1484500 -410.08414 -410.08414 -4.4879484e-08 -8.2046025e-08 -1.9461124e-08 -3.3131302e-08 -410.08414 0 1484600 -410.08414 -410.08414 1.8695823e-09 1.7746206e-09 3.0201646e-09 8.1396174e-10 -410.08414 0 1484638 -410.08414 -410.08414 9.1915465e-09 1.7015023e-08 -1.9827852e-09 1.2542402e-08 -410.08414 0 Loop time of 1.39791 on 1 procs for 1016 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.081159961 -410.084142061 -410.084142061 Force two-norm initial, final = 0.73686 1.86887e-11 Force max component initial, final = 0.641458 1.45761e-11 Final line search alpha, max atom move = 1 1.45761e-11 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2153 | 1.2153 | 1.2153 | 0.0 | 86.94 Neigh | 0.052288 | 0.052288 | 0.052288 | 0.0 | 3.74 Comm | 0.0339 | 0.0339 | 0.0339 | 0.0 | 2.43 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.0010371 | 0.0010371 | 0.0010371 | 0.0 | 0.07 Other | | 0.09516 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22757 ave 22757 max 22757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22757 Ave neighs/atom = 196.181 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 : 1484638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484638 -410.14849 -410.14849 -189.32971 293.15461 -58.884654 -802.25909 -410.14849 0 1484700 -410.15186 -410.15186 6.4046082 6.3541841 2.1506459 10.708995 -410.15186 0 1484800 -410.15189 -410.15189 -0.6022895 -1.7512638 -2.7827824 2.7271777 -410.15189 0 1484900 -410.15189 -410.15189 0.58879844 0.59826201 1.512448 -0.34431468 -410.15189 0 1485000 -410.15189 -410.15189 0.16730216 0.233511 0.075423424 0.19297204 -410.15189 0 1485053 -410.15189 -410.15189 -0.0025751069 -0.0023116612 -0.0034130651 -0.0020005944 -410.15189 0 Loop time of 1.00704 on 1 procs for 415 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.148486368 -410.151885808 -410.151885808 Force two-norm initial, final = 0.765919 9.03497e-06 Force max component initial, final = 0.687454 2.92432e-06 Final line search alpha, max atom move = 1 2.92432e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89908 | 0.89908 | 0.89908 | 0.0 | 89.28 Neigh | 0.032923 | 0.032923 | 0.032923 | 0.0 | 3.27 Comm | 0.01555 | 0.01555 | 0.01555 | 0.0 | 1.54 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.04 Other | | 0.05896 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22741 ave 22741 max 22741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22741 Ave neighs/atom = 196.043 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 : 1485053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485053 -410.21534 -410.21534 -211.35062 223.64476 -61.575383 -796.12123 -410.21534 0 1485100 -410.21855 -410.21855 -8.1170342 -6.2133846 -24.492443 6.3547252 -410.21855 0 1485200 -410.21866 -410.21866 -3.4671035 3.5147746 -12.715206 -1.2008792 -410.21866 0 1485300 -410.21866 -410.21866 -0.14028712 -0.41094544 0.47527053 -0.48518643 -410.21866 0 1485400 -410.21866 -410.21866 -0.069834139 -0.7962558 0.80692323 -0.22016985 -410.21866 0 1485485 -410.21866 -410.21866 -0.10091322 -0.1026592 -0.12929633 -0.070784136 -410.21866 0 Loop time of 0.630872 on 1 procs for 432 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.215339869 -410.218663757 -410.218663757 Force two-norm initial, final = 0.742791 0.000156589 Force max component initial, final = 0.682053 0.000110755 Final line search alpha, max atom move = 1 0.000110755 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53994 | 0.53994 | 0.53994 | 0.0 | 85.59 Neigh | 0.033326 | 0.033326 | 0.033326 | 0.0 | 5.28 Comm | 0.015902 | 0.015902 | 0.015902 | 0.0 | 2.52 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.01 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.07 Other | | 0.04121 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22768 ave 22768 max 22768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22768 Ave neighs/atom = 196.276 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 : 1485485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485485 -410.27663 -410.27663 -226.82202 95.15294 -34.569622 -741.04939 -410.27663 0 1485500 -410.27906 -410.27906 -5.577038 99.016805 -108.80991 -6.938004 -410.27906 0 1485600 -410.27941 -410.27941 -5.5925555 -4.7316837 -6.8443276 -5.2016552 -410.27941 0 1485700 -410.27942 -410.27942 -0.43097382 -0.69392116 -1.6301458 1.0311455 -410.27942 0 1485800 -410.27942 -410.27942 0.15566587 1.0972879 -0.50678396 -0.12350636 -410.27942 0 1485900 -410.27942 -410.27942 0.027653257 0.21072151 -0.055746356 -0.072015381 -410.27942 0 1486000 -410.27942 -410.27942 0.0075219402 -0.005046804 0.011810845 0.01580178 -410.27942 0 1486100 -410.27942 -410.27942 0.00020521971 -8.8465266e-05 0.00066977338 3.4351023e-05 -410.27942 0 1486134 -410.27942 -410.27942 -0.00050711443 -0.00030419095 -0.00050512488 -0.00071202747 -410.27942 0 Loop time of 0.852816 on 1 procs for 649 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.276626823 -410.279421482 -410.279421482 Force two-norm initial, final = 0.670526 8.01598e-07 Force max component initial, final = 0.634732 6.09946e-07 Final line search alpha, max atom move = 1 6.09946e-07 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68242 | 0.68242 | 0.68242 | 0.0 | 80.02 Neigh | 0.04492 | 0.04492 | 0.04492 | 0.0 | 5.27 Comm | 0.036175 | 0.036175 | 0.036175 | 0.0 | 4.24 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.09 Other | | 0.0884 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486134 -410.32605 -410.32605 -210.17728 20.538175 -4.7348032 -646.33522 -410.32605 0 1486200 -410.3279 -410.3279 -14.849774 -35.481409 -16.155639 7.0877252 -410.3279 0 1486300 -410.32793 -410.32793 -0.34165864 0.35683227 -0.018203717 -1.3636045 -410.32793 0 1486400 -410.32793 -410.32793 2.011946 2.3972878 2.4977588 1.1407916 -410.32793 0 1486500 -410.32793 -410.32793 0.77899155 0.5950933 -0.25082065 1.992702 -410.32793 0 1486600 -410.32793 -410.32793 -0.11699821 -0.33859537 -0.081528505 0.069129237 -410.32793 0 1486700 -410.32793 -410.32793 -0.012707611 -0.055582407 0.026977006 -0.0095174322 -410.32793 0 1486800 -410.32793 -410.32793 0.0019156952 0.0021539752 0.0014067813 0.002186329 -410.32793 0 1486832 -410.32793 -410.32793 -7.5246576e-05 0.00011347037 8.4548994e-05 -0.00042375909 -410.32793 0 Loop time of 0.954039 on 1 procs for 698 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.32604783 -410.327933644 -410.327933644 Force two-norm initial, final = 0.576212 3.83235e-07 Force max component initial, final = 0.553484 3.62923e-07 Final line search alpha, max atom move = 1 3.62923e-07 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80086 | 0.80086 | 0.80086 | 0.0 | 83.94 Neigh | 0.058423 | 0.058423 | 0.058423 | 0.0 | 6.12 Comm | 0.025069 | 0.025069 | 0.025069 | 0.0 | 2.63 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.08 Other | | 0.06878 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 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 : 1486832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486832 -410.35777 -410.35777 -173.57846 -97.433716 27.302709 -450.60436 -410.35777 0 1486900 -410.35857 -410.35857 -9.9468532 -26.942343 12.201539 -15.099755 -410.35857 0 1487000 -410.3586 -410.3586 -0.99407477 -1.3029236 -1.3488517 -0.33044899 -410.3586 0 1487100 -410.3586 -410.3586 0.50303769 0.42256048 0.65402322 0.43252937 -410.3586 0 1487200 -410.3586 -410.3586 -0.038132125 -0.062852476 -0.030375755 -0.021168144 -410.3586 0 1487300 -410.3586 -410.3586 0.0180157 -0.027469771 0.046069711 0.035447159 -410.3586 0 1487334 -410.3586 -410.3586 0.013715318 0.040540768 -0.025152261 0.025757447 -410.3586 0 Loop time of 0.675597 on 1 procs for 502 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.35777167 -410.358598808 -410.358598808 Force two-norm initial, final = 0.40869 4.89329e-05 Force max component initial, final = 0.385802 3.47057e-05 Final line search alpha, max atom move = 1 3.47057e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57743 | 0.57743 | 0.57743 | 0.0 | 85.47 Neigh | 0.03202 | 0.03202 | 0.03202 | 0.0 | 4.74 Comm | 0.017769 | 0.017769 | 0.017769 | 0.0 | 2.63 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.07 Other | | 0.0478 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 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 : 1487334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487334 -410.36797 -410.36797 -95.178386 -176.13184 55.797191 -165.20051 -410.36797 0 1487400 -410.36808 -410.36808 10.412031 7.5831632 11.445396 12.207534 -410.36808 0 1487500 -410.36809 -410.36809 -1.5752996 -1.7452885 -2.0388468 -0.94176357 -410.36809 0 1487600 -410.36809 -410.36809 -1.0635488 -1.5698939 -1.0230389 -0.59771361 -410.36809 0 1487700 -410.36809 -410.36809 -0.0042221939 -0.0465216 -0.7356552 0.76951022 -410.36809 0 1487800 -410.36809 -410.36809 0.16106255 0.77278991 -0.33953972 0.049937458 -410.36809 0 1487900 -410.36809 -410.36809 -0.0092754485 -0.088331417 -0.034303036 0.094808108 -410.36809 0 1488000 -410.36809 -410.36809 -0.010553452 -0.017671237 0.015696503 -0.029685623 -410.36809 0 1488100 -410.36809 -410.36809 0.04709352 0.043600085 0.056605559 0.041074916 -410.36809 0 1488200 -410.36809 -410.36809 0.0033866262 -0.00041027919 0.00073177162 0.0098383862 -410.36809 0 1488300 -410.36809 -410.36809 -0.010444715 -0.01732037 -0.011951764 -0.0020620105 -410.36809 0 1488400 -410.36809 -410.36809 -0.00028727637 -0.00020795589 -0.00022307535 -0.00043079786 -410.36809 0 1488500 -410.36809 -410.36809 0.00044515786 0.00051398935 0.00043290011 0.00038858411 -410.36809 0 1488600 -410.36809 -410.36809 4.7012788e-07 -7.9479721e-08 -1.1927209e-06 2.6825843e-06 -410.36809 0 1488700 -410.36809 -410.36809 7.736854e-08 -1.4551871e-07 1.0025814e-06 -6.2495705e-07 -410.36809 0 1488739 -410.36809 -410.36809 -1.2399932e-09 -4.6770089e-09 -5.2186426e-09 6.1756719e-09 -410.36809 0 Loop time of 2.2009 on 1 procs for 1405 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.367970498 -410.368089899 -410.368089899 Force two-norm initial, final = 0.215207 1.56286e-11 Force max component initial, final = 0.150782 5.28678e-12 Final line search alpha, max atom move = 1 5.28678e-12 Iterations, force evaluations = 1405 2810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9274 | 1.9274 | 1.9274 | 0.0 | 87.57 Neigh | 0.029359 | 0.029359 | 0.029359 | 0.0 | 1.33 Comm | 0.058502 | 0.058502 | 0.058502 | 0.0 | 2.66 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.01 Modify | 0.0014977 | 0.0014977 | 0.0014977 | 0.0 | 0.07 Other | | 0.1838 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22808 ave 22808 max 22808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22808 Ave neighs/atom = 196.621 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 : 1488739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488739 -410.35434 -410.35434 -7.2190338 -243.61771 91.190833 130.76978 -410.35434 0 1488800 -410.35453 -410.35453 -0.07636141 3.1642178 -4.3055169 0.91221492 -410.35453 0 1488900 -410.35453 -410.35453 0.90496715 0.92759983 1.3748519 0.41244968 -410.35453 0 1489000 -410.35453 -410.35453 0.91343938 1.0147625 1.0374702 0.68808552 -410.35453 0 1489100 -410.35453 -410.35453 -3.2180454 -3.9800081 -2.8046873 -2.8694409 -410.35453 0 1489200 -410.35453 -410.35453 -0.031035569 -0.32581026 -0.20292871 0.43563226 -410.35453 0 1489300 -410.35453 -410.35453 0.064140455 0.07556986 -0.025935737 0.14278724 -410.35453 0 1489400 -410.35453 -410.35453 0.02382845 -0.009617078 0.0026746179 0.07842781 -410.35453 0 1489500 -410.35453 -410.35453 0.019069874 0.017136705 0.031457818 0.0086150977 -410.35453 0 1489600 -410.35453 -410.35453 0.0107813 -0.008413587 0.033289021 0.0074684653 -410.35453 0 1489700 -410.35453 -410.35453 0.0058604341 0.013101341 -0.00069319342 0.0051731544 -410.35453 0 1489755 -410.35453 -410.35453 -0.0012964042 -0.0022148897 -0.0011385033 -0.00053581966 -410.35453 0 Loop time of 1.60599 on 1 procs for 1016 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.354342426 -410.354532177 -410.354532177 Force two-norm initial, final = 0.25499 2.93557e-06 Force max component initial, final = 0.208541 1.89633e-06 Final line search alpha, max atom move = 1 1.89633e-06 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4144 | 1.4144 | 1.4144 | 0.0 | 88.07 Neigh | 0.010366 | 0.010366 | 0.010366 | 0.0 | 0.65 Comm | 0.033264 | 0.033264 | 0.033264 | 0.0 | 2.07 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00104 | 0.00104 | 0.00104 | 0.0 | 0.06 Other | | 0.1467 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22808 ave 22808 max 22808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22808 Ave neighs/atom = 196.621 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 : 1489755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489755 -410.31959 -410.31959 104.7215 -241.03974 146.22948 408.97475 -410.31959 0 1489800 -410.32049 -410.32049 1.2108216 -1.0434096 -4.3822796 9.0581541 -410.32049 0 1489900 -410.32052 -410.32052 -2.4910445 0.68401462 -5.563282 -2.5938662 -410.32052 0 1490000 -410.32052 -410.32052 -0.88398203 1.5400676 -0.03207304 -4.1599407 -410.32052 0 1490100 -410.32052 -410.32052 0.42156424 0.84715547 0.40172604 0.015811216 -410.32052 0 1490182 -410.32052 -410.32052 0.00333508 0.02374639 -0.062963574 0.049222424 -410.32052 0 Loop time of 0.608547 on 1 procs for 427 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 = -410.31958513 -410.320524648 -410.320524648 Force two-norm initial, final = 0.442535 7.3874e-05 Force max component initial, final = 0.35009 5.38951e-05 Final line search alpha, max atom move = 1 5.38951e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4956 | 0.4956 | 0.4956 | 0.0 | 81.44 Neigh | 0.036431 | 0.036431 | 0.036431 | 0.0 | 5.99 Comm | 0.018251 | 0.018251 | 0.018251 | 0.0 | 3.00 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.08 Other | | 0.05768 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 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 : 1490182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490182 -410.26995 -410.26995 188.6772 -242.34122 184.42414 623.94868 -410.26995 0 1490200 -410.27165 -410.27165 -90.612928 -68.021351 -38.006981 -165.81045 -410.27165 0 1490300 -410.27185 -410.27185 -11.275386 -4.8494428 0.89495161 -29.871667 -410.27185 0 1490400 -410.27187 -410.27187 -5.4163799 -2.2063301 1.2861977 -15.329007 -410.27187 0 1490500 -410.27188 -410.27188 -1.2960084 -0.75203533 -0.25458418 -2.8814056 -410.27188 0 1490600 -410.27189 -410.27189 1.1806367 0.70867091 0.30480655 2.5284328 -410.27189 0 1490700 -410.27189 -410.27189 0.39985032 0.19097428 -0.014831066 1.0234078 -410.27189 0 1490800 -410.27189 -410.27189 0.85507206 0.43817586 0.041070484 2.0859698 -410.27189 0 1490900 -410.27189 -410.27189 0.10242 0.73207391 0.50861463 -0.93342852 -410.27189 0 1491000 -410.27189 -410.27189 0.038017296 0.029426879 0.051035986 0.033589023 -410.27189 0 1491100 -410.27189 -410.27189 0.0028670944 0.0083204748 0.010134465 -0.0098536564 -410.27189 0 1491150 -410.27189 -410.27189 -0.0036384303 -0.01056408 -0.0077974116 0.0074462002 -410.27189 0 Loop time of 1.80661 on 1 procs for 968 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.269954928 -410.271885659 -410.271885659 Force two-norm initial, final = 0.619845 1.34791e-05 Force max component initial, final = 0.534157 9.04754e-06 Final line search alpha, max atom move = 1 9.04754e-06 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2639 | 1.2639 | 1.2639 | 0.0 | 69.96 Neigh | 0.3225 | 0.3225 | 0.3225 | 0.0 | 17.85 Comm | 0.092137 | 0.092137 | 0.092137 | 0.0 | 5.10 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.0011425 | 0.0011425 | 0.0011425 | 0.0 | 0.06 Other | | 0.1267 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22672 ave 22672 max 22672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22672 Ave neighs/atom = 195.448 Neighbor list builds = 456 Dangerous builds = 418 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1491150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491150 -410.21194 -410.21194 216.08383 -319.36096 215.28449 752.32797 -410.21194 0 1491200 -410.21443 -410.21443 -88.501309 -84.734872 -143.95656 -36.812495 -410.21443 0 1491300 -410.21456 -410.21456 -20.419054 -24.442626 -34.868783 -1.9457517 -410.21456 0 1491400 -410.21459 -410.21459 -12.038397 -13.538398 -21.95986 -0.61693454 -410.21459 0 1491500 -410.21459 -410.21459 -6.0537017 -7.0349463 -12.471164 1.3450055 -410.21459 0 1491600 -410.2146 -410.2146 -2.6122651 -3.0159893 -5.2714068 0.45060078 -410.2146 0 1491700 -410.2146 -410.2146 -1.8627845 -1.9875623 -3.1534587 -0.44733257 -410.2146 0 1491800 -410.2146 -410.2146 -0.69341494 -0.71726677 -1.0889536 -0.27402446 -410.2146 0 1491900 -410.2146 -410.2146 -0.057131088 -0.036914626 -0.0064591383 -0.1280195 -410.2146 0 1492000 -410.2146 -410.2146 -0.18926308 -0.13859496 -0.081338298 -0.34785598 -410.2146 0 1492026 -410.2146 -410.2146 0.056511696 0.04400528 0.034091848 0.09143796 -410.2146 0 Loop time of 1.91036 on 1 procs for 876 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.211935042 -410.214595589 -410.214595589 Force two-norm initial, final = 0.752126 9.80636e-05 Force max component initial, final = 0.644152 7.82782e-05 Final line search alpha, max atom move = 1 7.82782e-05 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.286 | 1.286 | 1.286 | 0.0 | 67.32 Neigh | 0.36357 | 0.36357 | 0.36357 | 0.0 | 19.03 Comm | 0.093218 | 0.093218 | 0.093218 | 0.0 | 4.88 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0010056 | 0.0010056 | 0.0010056 | 0.0 | 0.05 Other | | 0.1663 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22868 ave 22868 max 22868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22868 Ave neighs/atom = 197.138 Neighbor list builds = 497 Dangerous builds = 458 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492026 -410.25806 -410.25806 -209.86756 -57.491746 13.915234 -586.02617 -410.25806 0 1492100 -410.25948 -410.25948 -51.399135 -64.601599 -87.18939 -2.406415 -410.25948 0 1492200 -410.25953 -410.25953 -21.350188 -24.745839 -39.508271 0.20354606 -410.25953 0 1492300 -410.25954 -410.25954 -4.6925824 -5.8445531 -9.2205993 0.98740524 -410.25954 0 1492400 -410.25954 -410.25954 -5.8354732 -6.75803 -10.319236 -0.42915387 -410.25954 0 1492500 -410.25954 -410.25954 -0.95024003 -1.1270103 -1.7547826 0.031072823 -410.25954 0 1492600 -410.25954 -410.25954 -0.35327237 -0.41251685 -0.63245214 -0.014848104 -410.25954 0 1492700 -410.25954 -410.25954 -0.40824485 -0.46702873 -0.70315261 -0.054553223 -410.25954 0 1492800 -410.25954 -410.25954 -0.053799387 -0.051343608 -0.047443677 -0.062610876 -410.25954 0 1492900 -410.25954 -410.25954 -0.00027707351 -0.0082568572 -0.0013113091 0.0087369458 -410.25954 0 1492994 -410.25954 -410.25954 0.020500416 0.0081493158 0.027009916 0.026342017 -410.25954 0 Loop time of 1.59342 on 1 procs for 968 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.258061153 -410.259539914 -410.259539914 Force two-norm initial, final = 0.52439 3.39141e-05 Force max component initial, final = 0.501846 2.31247e-05 Final line search alpha, max atom move = 1 2.31247e-05 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1982 | 1.1982 | 1.1982 | 0.0 | 75.20 Neigh | 0.25802 | 0.25802 | 0.25802 | 0.0 | 16.19 Comm | 0.04243 | 0.04243 | 0.04243 | 0.0 | 2.66 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.06 Other | | 0.09362 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22868 ave 22868 max 22868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22868 Ave neighs/atom = 197.138 Neighbor list builds = 326 Dangerous builds = 306 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492994 -410.19961 -410.19961 234.69446 -319.32161 264.43129 758.97371 -410.19961 0 1493000 -410.20147 -410.20147 -86.111501 -47.709172 -129.15313 -81.472202 -410.20147 0 1493100 -410.20222 -410.20222 -1.5339111 -0.66110604 2.2143341 -6.1549612 -410.20222 0 1493200 -410.20222 -410.20222 -0.34852874 -1.4348378 -1.4491863 1.8384379 -410.20222 0 1493300 -410.20222 -410.20222 0.42613607 0.058714449 0.012831066 1.2068627 -410.20222 0 1493400 -410.20222 -410.20222 -0.076515292 -0.058703212 0.010406618 -0.18124928 -410.20222 0 1493500 -410.20222 -410.20222 -0.17476679 -0.076772642 -0.24882712 -0.1987006 -410.20222 0 1493600 -410.20222 -410.20222 -0.0048522238 -0.0047314122 -0.0047513542 -0.005073905 -410.20222 0 1493700 -410.20222 -410.20222 1.3058337e-05 1.2506963e-05 9.731927e-06 1.6936123e-05 -410.20222 0 1493800 -410.20222 -410.20222 1.8695615e-07 -7.1006512e-08 3.8212069e-07 2.4975429e-07 -410.20222 0 1493900 -410.20222 -410.20222 -1.4992565e-08 -5.6258522e-08 1.1178506e-08 1.0232236e-10 -410.20222 0 1493968 -410.20222 -410.20222 8.6523258e-10 1.2149772e-09 -2.4824558e-09 3.8631763e-09 -410.20222 0 Loop time of 1.71908 on 1 procs for 974 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.199612763 -410.202223345 -410.202223345 Force two-norm initial, final = 0.767491 4.52082e-12 Force max component initial, final = 0.649826 3.3072e-12 Final line search alpha, max atom move = 1 3.3072e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4708 | 1.4708 | 1.4708 | 0.0 | 85.56 Neigh | 0.022618 | 0.022618 | 0.022618 | 0.0 | 1.32 Comm | 0.044269 | 0.044269 | 0.044269 | 0.0 | 2.58 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.0010216 | 0.0010216 | 0.0010216 | 0.0 | 0.06 Other | | 0.1802 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22856 ave 22856 max 22856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22856 Ave neighs/atom = 197.034 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 : 1493968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493968 -410.14305 -410.14305 262.91744 -262.22899 270.58174 780.39956 -410.14305 0 1494000 -410.14554 -410.14554 -36.338798 -46.630274 -94.117644 31.731523 -410.14554 0 1494100 -410.14569 -410.14569 0.82272968 0.67336996 2.0772057 -0.28238664 -410.14569 0 1494200 -410.14569 -410.14569 -0.27292301 -0.016477182 -0.36494666 -0.43734518 -410.14569 0 1494300 -410.14569 -410.14569 0.022909008 -0.07634632 0.066603929 0.078469413 -410.14569 0 1494400 -410.14569 -410.14569 0.00010339144 0.00033417186 0.0016495044 -0.0016735019 -410.14569 0 1494500 -410.14569 -410.14569 6.4877058e-06 9.511271e-06 4.4810805e-06 5.4707657e-06 -410.14569 0 1494600 -410.14569 -410.14569 1.0565871e-07 -8.2226833e-07 9.6091528e-07 1.7832919e-07 -410.14569 0 1494674 -410.14569 -410.14569 -1.1694489e-09 1.2509309e-08 1.8924323e-09 -1.7910088e-08 -410.14569 0 Loop time of 1.02488 on 1 procs for 706 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.143050378 -410.145690257 -410.145690257 Force two-norm initial, final = 0.768922 1.88862e-11 Force max component initial, final = 0.668296 1.53362e-11 Final line search alpha, max atom move = 1 1.53362e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88468 | 0.88468 | 0.88468 | 0.0 | 86.32 Neigh | 0.035923 | 0.035923 | 0.035923 | 0.0 | 3.51 Comm | 0.023412 | 0.023412 | 0.023412 | 0.0 | 2.28 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.07 Other | | 0.08001 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22848 ave 22848 max 22848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22848 Ave neighs/atom = 196.966 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 : 1494674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494674 -410.09214 -410.09214 216.62087 -264.65686 186.42729 728.09219 -410.09214 0 1494700 -410.09415 -410.09415 -18.124558 -29.136665 -9.5667607 -15.670248 -410.09415 0 1494800 -410.09431 -410.09431 0.16504685 -0.62733211 -0.2399538 1.3624265 -410.09431 0 1494900 -410.09431 -410.09431 -0.065895285 -0.29979179 -0.28726383 0.38936977 -410.09431 0 1494972 -410.09431 -410.09431 -0.063816708 -0.065119106 -0.096595433 -0.029735585 -410.09431 0 Loop time of 0.376186 on 1 procs for 298 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.092143869 -410.094314506 -410.094314506 Force two-norm initial, final = 0.705891 0.000125519 Force max component initial, final = 0.623649 8.27455e-05 Final line search alpha, max atom move = 1 8.27455e-05 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3091 | 0.3091 | 0.3091 | 0.0 | 82.17 Neigh | 0.027992 | 0.027992 | 0.027992 | 0.0 | 7.44 Comm | 0.0104 | 0.0104 | 0.0104 | 0.0 | 2.76 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.07 Other | | 0.02836 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22844 ave 22844 max 22844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22844 Ave neighs/atom = 196.931 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 : 1494972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494972 -410.04964 -410.04964 170.94027 -245.82911 132.50591 626.14401 -410.04964 0 1495000 -410.05109 -410.05109 23.978048 48.943188 -3.7134521 26.704409 -410.05109 0 1495100 -410.05118 -410.05118 -3.1577486 -2.9174832 -15.644016 9.0882536 -410.05118 0 1495200 -410.05118 -410.05118 0.82029723 0.70903221 0.99173564 0.76012383 -410.05118 0 1495300 -410.05118 -410.05118 0.81627634 1.2643874 0.3501651 0.83427648 -410.05118 0 1495400 -410.05118 -410.05118 0.29044823 0.31872507 0.33695705 0.21566255 -410.05118 0 1495500 -410.05118 -410.05118 0.016905913 0.023119842 0.0054130373 0.022184861 -410.05118 0 1495600 -410.05118 -410.05118 -0.015440024 -0.022242859 -0.0071362739 -0.01694094 -410.05118 0 1495611 -410.05118 -410.05118 0.0022445974 0.0047239359 -0.0073188609 0.0093287173 -410.05118 0 Loop time of 1.04331 on 1 procs for 639 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.049642027 -410.05118061 -410.05118061 Force two-norm initial, final = 0.606287 1.10923e-05 Force max component initial, final = 0.536431 7.99125e-06 Final line search alpha, max atom move = 1 7.99125e-06 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88165 | 0.88165 | 0.88165 | 0.0 | 84.50 Neigh | 0.059094 | 0.059094 | 0.059094 | 0.0 | 5.66 Comm | 0.03848 | 0.03848 | 0.03848 | 0.0 | 3.69 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.06 Other | | 0.06328 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22844 ave 22844 max 22844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22844 Ave neighs/atom = 196.931 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 : 1495611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495611 -410.01681 -410.01681 133.61624 -184.16021 101.38654 483.62238 -410.01681 0 1495700 -410.01773 -410.01773 2.1350022 4.9711164 4.4965711 -3.0626807 -410.01773 0 1495800 -410.01774 -410.01774 1.4515241 2.6424134 0.4439075 1.2682515 -410.01774 0 1495900 -410.01774 -410.01774 0.8300704 0.88243144 0.72895675 0.878823 -410.01774 0 1496000 -410.01774 -410.01774 -0.00083839736 -0.0018409104 0.0020855026 -0.0027597843 -410.01774 0 1496065 -410.01774 -410.01774 -0.0064172765 -0.0066788511 -0.0067108822 -0.0058620961 -410.01774 0 Loop time of 0.818081 on 1 procs for 454 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.016809129 -410.017735545 -410.017735545 Force two-norm initial, final = 0.466504 9.5848e-06 Force max component initial, final = 0.414393 5.75059e-06 Final line search alpha, max atom move = 1 5.75059e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68422 | 0.68422 | 0.68422 | 0.0 | 83.64 Neigh | 0.013382 | 0.013382 | 0.013382 | 0.0 | 1.64 Comm | 0.031412 | 0.031412 | 0.031412 | 0.0 | 3.84 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.016589 | 0.016589 | 0.016589 | 0.0 | 2.03 Other | | 0.07238 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22844 ave 22844 max 22844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22844 Ave neighs/atom = 196.931 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 : 1496065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496065 -409.99437 -409.99437 67.023095 -129.5377 39.214272 291.39271 -409.99437 0 1496100 -409.99474 -409.99474 7.7379229 8.9014666 5.0328437 9.2794583 -409.99474 0 1496200 -409.99476 -409.99476 1.0207799 1.5664222 0.67613092 0.81978661 -409.99476 0 1496300 -409.99476 -409.99476 0.20289542 0.1571776 0.22311859 0.22839006 -409.99476 0 1496400 -409.99476 -409.99476 0.14865344 0.13258531 0.20536125 0.10801375 -409.99476 0 1496500 -409.99476 -409.99476 0.013741653 0.018210431 0.010071822 0.012942705 -409.99476 0 1496548 -409.99476 -409.99476 -0.006525564 -0.0085392161 -0.0053076566 -0.0057298194 -409.99476 0 Loop time of 0.810803 on 1 procs for 483 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.994373759 -409.994759888 -409.994759888 Force two-norm initial, final = 0.285677 1.00998e-05 Force max component initial, final = 0.249711 7.31885e-06 Final line search alpha, max atom move = 1 7.31885e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67448 | 0.67448 | 0.67448 | 0.0 | 83.19 Neigh | 0.013531 | 0.013531 | 0.013531 | 0.0 | 1.67 Comm | 0.029103 | 0.029103 | 0.029103 | 0.0 | 3.59 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.06 Other | | 0.09307 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22820 ave 22820 max 22820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22820 Ave neighs/atom = 196.724 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 : 1496548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496548 -409.98308 -409.98308 16.966812 -55.513376 -11.447217 117.86103 -409.98308 0 1496600 -409.98315 -409.98315 -0.08378086 -5.6456296 1.1481726 4.2461144 -409.98315 0 1496700 -409.98316 -409.98316 0.36845965 0.52074413 0.38420549 0.20042934 -409.98316 0 1496800 -409.98316 -409.98316 0.096359093 0.021016983 0.17708731 0.090972992 -409.98316 0 1496900 -409.98316 -409.98316 0.057695726 -0.055636713 0.48937857 -0.26065467 -409.98316 0 1497000 -409.98316 -409.98316 0.092242462 0.35684111 0.00062992601 -0.080743654 -409.98316 0 1497030 -409.98316 -409.98316 0.010734986 0.021746452 0.018662569 -0.0082040645 -409.98316 0 Loop time of 0.896173 on 1 procs for 482 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.983078495 -409.983155502 -409.983155502 Force two-norm initial, final = 0.11767 2.64127e-05 Force max component initial, final = 0.101009 1.86379e-05 Final line search alpha, max atom move = 1 1.86379e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80582 | 0.80582 | 0.80582 | 0.0 | 89.92 Neigh | 0.026879 | 0.026879 | 0.026879 | 0.0 | 3.00 Comm | 0.015909 | 0.015909 | 0.015909 | 0.0 | 1.78 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.06 Other | | 0.04695 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22816 ave 22816 max 22816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22816 Ave neighs/atom = 196.69 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1497030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497030 -409.98346 -409.98346 2.7286917 38.757612 -24.4539 -6.1176376 -409.98346 0 1497100 -409.98347 -409.98347 0.028767232 -0.064560706 0.6592108 -0.5083484 -409.98347 0 1497200 -409.98347 -409.98347 0.077311113 0.13863896 -0.35763123 0.45092561 -409.98347 0 1497300 -409.98347 -409.98347 -0.0034703336 0.0015763798 0.051346398 -0.063333778 -409.98347 0 1497386 -409.98347 -409.98347 0.015415177 -0.032809204 -0.038898021 0.11795276 -409.98347 0 Loop time of 0.705196 on 1 procs for 356 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.983459093 -409.983465293 -409.983465293 Force two-norm initial, final = 0.0409168 0.0001108 Force max component initial, final = 0.0332165 0.00010109 Final line search alpha, max atom move = 1 0.00010109 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61494 | 0.61494 | 0.61494 | 0.0 | 87.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011236 | 0.011236 | 0.011236 | 0.0 | 1.59 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.05 Other | | 0.07859 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1497386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497386 -409.99558 -409.99558 -6.7674415 135.5375 -34.247363 -121.59247 -409.99558 0 1497400 -409.99567 -409.99567 12.161705 20.713888 11.920899 3.8503287 -409.99567 0 1497500 -409.99568 -409.99568 -0.69077267 0.97559852 0.49136264 -3.5392792 -409.99568 0 1497600 -409.99568 -409.99568 0.33301246 0.67120544 0.20800195 0.11983 -409.99568 0 1497700 -409.99568 -409.99568 -0.22965419 0.065320547 -0.72855524 -0.025727882 -409.99568 0 1497800 -409.99568 -409.99568 -0.0061842106 -0.010439979 -0.015859884 0.0077472303 -409.99568 0 1497900 -409.99568 -409.99568 -0.00094325414 0.00014742809 0.0015320034 -0.0045091939 -409.99568 0 1497915 -409.99568 -409.99568 0.00047472917 9.5837717e-05 0.0015235386 -0.00019518881 -409.99568 0 Loop time of 0.813729 on 1 procs for 529 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.995579922 -409.995678471 -409.995678471 Force two-norm initial, final = 0.163804 3.95431e-06 Force max component initial, final = 0.11616 1.30576e-06 Final line search alpha, max atom move = 1 1.30576e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67674 | 0.67674 | 0.67674 | 0.0 | 83.17 Neigh | 0.012386 | 0.012386 | 0.012386 | 0.0 | 1.52 Comm | 0.041062 | 0.041062 | 0.041062 | 0.0 | 5.05 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.07 Other | | 0.08284 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 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 : 1497915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497915 -410.01909 -410.01909 -13.080848 231.90987 -42.977383 -228.17503 -410.01909 0 1498000 -410.01942 -410.01942 10.512593 2.4161869 19.100743 10.02085 -410.01942 0 1498100 -410.01942 -410.01942 -0.13374059 -0.0033099004 -0.26103799 -0.13687386 -410.01942 0 1498200 -410.01942 -410.01942 -0.1823462 -0.28813901 -0.18355802 -0.075341567 -410.01942 0 1498300 -410.01942 -410.01942 0.0107633 0.012638575 0.017876093 0.0017752331 -410.01942 0 1498400 -410.01942 -410.01942 -0.0026914459 -0.005358474 -0.0018427734 -0.00087309025 -410.01942 0 1498451 -410.01942 -410.01942 0.00057912749 0.00037439359 0.0005061163 0.00085687257 -410.01942 0 Loop time of 0.962426 on 1 procs for 536 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.019088472 -410.019422079 -410.019422079 Force two-norm initial, final = 0.290736 9.29451e-07 Force max component initial, final = 0.198752 7.34421e-07 Final line search alpha, max atom move = 1 7.34421e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7965 | 0.7965 | 0.7965 | 0.0 | 82.76 Neigh | 0.009048 | 0.009048 | 0.009048 | 0.0 | 0.94 Comm | 0.019501 | 0.019501 | 0.019501 | 0.0 | 2.03 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.016769 | 0.016769 | 0.016769 | 0.0 | 1.74 Other | | 0.1205 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22808 ave 22808 max 22808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22808 Ave neighs/atom = 196.621 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498451 -410.05324 -410.05324 -13.049415 328.51466 -49.755887 -317.90702 -410.05324 0 1498500 -410.05389 -410.05389 -3.8764006 28.853327 1.5376032 -42.020132 -410.05389 0 1498600 -410.05391 -410.05391 -0.69989521 0.78112896 -0.90981472 -1.9709999 -410.05391 0 1498700 -410.05391 -410.05391 -0.42226053 -0.55796132 -0.3160309 -0.39278938 -410.05391 0 1498800 -410.05391 -410.05391 -0.079296396 -0.050433797 -0.028119187 -0.1593362 -410.05391 0 1498900 -410.05391 -410.05391 -0.038222229 0.041391102 -0.11339539 -0.042662397 -410.05391 0 1499000 -410.05391 -410.05391 0.0053491614 0.0028213496 0.028458355 -0.015232221 -410.05391 0 1499100 -410.05391 -410.05391 0.003946583 -0.0028808237 0.0095872867 0.0051332861 -410.05391 0 1499162 -410.05391 -410.05391 4.6359495e-06 0.0015754348 0.0026395166 -0.0042010436 -410.05391 0 Loop time of 1.03999 on 1 procs for 711 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.053235236 -410.053905545 -410.053905545 Force two-norm initial, final = 0.407521 4.88819e-06 Force max component initial, final = 0.281537 3.60075e-06 Final line search alpha, max atom move = 1 3.60075e-06 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87101 | 0.87101 | 0.87101 | 0.0 | 83.75 Neigh | 0.055959 | 0.055959 | 0.055959 | 0.0 | 5.38 Comm | 0.027902 | 0.027902 | 0.027902 | 0.0 | 2.68 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.08 Other | | 0.08412 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22816 ave 22816 max 22816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22816 Ave neighs/atom = 196.69 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 : 1499162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499162 -410.09651 -410.09651 -41.638602 375.76098 -66.444474 -434.23231 -410.09651 0 1499200 -410.09762 -410.09762 11.646732 12.16316 8.4625158 14.314522 -410.09762 0 1499300 -410.09764 -410.09764 5.0989838 6.6425886 7.0765426 1.5778201 -410.09764 0 1499400 -410.09764 -410.09764 -0.92238859 -0.71249345 -0.74722748 -1.3074448 -410.09764 0 1499500 -410.09764 -410.09764 0.44909814 0.34983602 0.35553366 0.64192475 -410.09764 0 1499600 -410.09764 -410.09764 -0.10555864 -0.087317468 -0.12776477 -0.10159369 -410.09764 0 1499700 -410.09764 -410.09764 0.013721674 0.045491612 0.02649554 -0.030822129 -410.09764 0 1499800 -410.09764 -410.09764 -0.019674458 -0.018244471 0.011850467 -0.05262937 -410.09764 0 1499900 -410.09764 -410.09764 0.0080294523 0.0074847574 0.0078423167 0.0087612828 -410.09764 0 1500000 -410.09764 -410.09764 1.0039451e-06 6.5280005e-07 8.0358649e-07 1.5554489e-06 -410.09764 0 1500093 -410.09764 -410.09764 -2.2285435e-08 -9.9633598e-09 1.1784008e-08 -6.8676952e-08 -410.09764 0 Loop time of 1.63424 on 1 procs for 931 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.096512841 -410.097642427 -410.097642427 Force two-norm initial, final = 0.512703 6.3129e-11 Force max component initial, final = 0.372124 5.88637e-11 Final line search alpha, max atom move = 1 5.88637e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4333 | 1.4333 | 1.4333 | 0.0 | 87.70 Neigh | 0.013115 | 0.013115 | 0.013115 | 0.0 | 0.80 Comm | 0.046834 | 0.046834 | 0.046834 | 0.0 | 2.87 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.0011535 | 0.0011535 | 0.0011535 | 0.0 | 0.07 Other | | 0.1396 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 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 : 1500093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500093 -410.14605 -410.14605 -113.05454 334.47737 -129.60939 -544.03161 -410.14605 0 1500100 -410.14732 -410.14732 -39.071915 -53.197472 -63.637024 -0.38124938 -410.14732 0 1500200 -410.14771 -410.14771 -1.8337514 -7.3146342 -1.6039077 3.4172878 -410.14771 0 1500300 -410.14772 -410.14772 6.2008421 7.0221696 9.882609 1.6977475 -410.14772 0 1500400 -410.14772 -410.14772 -0.12623151 -0.056775282 -0.19482378 -0.12709546 -410.14772 0 1500500 -410.14772 -410.14772 0.1027653 0.11048263 0.14730069 0.050512584 -410.14772 0 1500586 -410.14772 -410.14772 0.0003769207 0.00029119953 0.0013331241 -0.00049356156 -410.14772 0 Loop time of 0.835642 on 1 procs for 493 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.146051753 -410.147720578 -410.147720578 Force two-norm initial, final = 0.58042 2.08845e-06 Force max component initial, final = 0.466194 1.14239e-06 Final line search alpha, max atom move = 1 1.14239e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72368 | 0.72368 | 0.72368 | 0.0 | 86.60 Neigh | 0.038733 | 0.038733 | 0.038733 | 0.0 | 4.64 Comm | 0.019633 | 0.019633 | 0.019633 | 0.0 | 2.35 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.06 Other | | 0.05295 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22820 ave 22820 max 22820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22820 Ave neighs/atom = 196.724 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 : 1500586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500586 -410.19865 -410.19865 -184.73476 288.18363 -213.51286 -628.87506 -410.19865 0 1500600 -410.20037 -410.20037 8.3730655 -31.293698 20.452362 35.960532 -410.20037 0 1500700 -410.20079 -410.20079 -0.81053208 -4.0093802 -7.5205447 9.0983286 -410.20079 0 1500800 -410.2008 -410.2008 -11.119953 -15.571249 -18.428933 0.64032319 -410.2008 0 1500900 -410.2008 -410.2008 -1.2056394 -1.7944501 -2.1726009 0.35013271 -410.2008 0 1501000 -410.2008 -410.2008 -0.11493973 0.0079985856 0.058414832 -0.4112326 -410.2008 0 1501100 -410.2008 -410.2008 -0.55963588 -0.66624382 0.12907929 -1.1417431 -410.2008 0 1501173 -410.2008 -410.2008 0.092799759 0.11292373 0.14090097 0.024574585 -410.2008 0 Loop time of 1.10634 on 1 procs for 587 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.19865048 -410.200803087 -410.200803087 Force two-norm initial, final = 0.644836 0.000160012 Force max component initial, final = 0.538837 0.000120726 Final line search alpha, max atom move = 1 0.000120726 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78842 | 0.78842 | 0.78842 | 0.0 | 71.26 Neigh | 0.15504 | 0.15504 | 0.15504 | 0.0 | 14.01 Comm | 0.047137 | 0.047137 | 0.047137 | 0.0 | 4.26 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.06 Other | | 0.1149 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22828 ave 22828 max 22828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22828 Ave neighs/atom = 196.793 Neighbor list builds = 238 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501173 -410.25165 -410.25165 -191.51345 283.57157 -208.2741 -649.83782 -410.25165 0 1501200 -410.25366 -410.25366 -24.203572 -17.604857 -19.619999 -35.385859 -410.25366 0 1501300 -410.2539 -410.2539 -16.51045 -8.3414185 -0.45350511 -40.736427 -410.2539 0 1501400 -410.25394 -410.25394 -13.432736 -9.0798771 -6.8313942 -24.386935 -410.25394 0 1501500 -410.25394 -410.25394 -4.1584007 -2.5976857 -1.2909009 -8.5866155 -410.25394 0 1501600 -410.25394 -410.25394 -0.48071617 -0.28128481 -0.068273664 -1.09259 -410.25394 0 1501700 -410.25394 -410.25394 -0.4992471 -0.30015452 -0.091813028 -1.1057737 -410.25394 0 1501800 -410.25394 -410.25394 -0.33554414 -0.21401307 -0.09108191 -0.70153743 -410.25394 0 1501900 -410.25394 -410.25394 1.3925419 0.95289595 0.38594193 2.8387879 -410.25394 0 1502000 -410.25394 -410.25394 -0.010127429 -0.0030393811 -0.028473198 0.0011302917 -410.25394 0 1502017 -410.25394 -410.25394 -0.0080965162 -0.024715948 -0.0076813124 0.0081077123 -410.25394 0 Loop time of 1.52387 on 1 procs for 844 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.251649213 -410.25394131 -410.25394131 Force two-norm initial, final = 0.657351 2.47983e-05 Force max component initial, final = 0.556699 2.11637e-05 Final line search alpha, max atom move = 1 2.11637e-05 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0293 | 1.0293 | 1.0293 | 0.0 | 67.55 Neigh | 0.29008 | 0.29008 | 0.29008 | 0.0 | 19.04 Comm | 0.0592 | 0.0592 | 0.0592 | 0.0 | 3.88 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.06 Other | | 0.1442 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22641 ave 22641 max 22641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22641 Ave neighs/atom = 195.181 Neighbor list builds = 418 Dangerous builds = 392 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502017 -410.30081 -410.30081 -172.15046 269.07564 -195.9222 -589.60482 -410.30081 0 1502100 -410.30262 -410.30262 14.393403 0.76648833 -15.995403 58.409123 -410.30262 0 1502200 -410.30268 -410.30268 7.5491013 1.6737303 -9.9567344 30.930308 -410.30268 0 1502300 -410.30271 -410.30271 5.1755985 1.4690839 -4.1498775 18.207589 -410.30271 0 1502400 -410.30271 -410.30271 4.1886256 2.7500018 1.3423216 8.4735533 -410.30271 0 1502500 -410.30271 -410.30271 0.48018059 0.28082543 0.030622358 1.129094 -410.30271 0 1502600 -410.30271 -410.30271 0.51864596 0.33729675 0.13750595 1.0811352 -410.30271 0 1502700 -410.30271 -410.30271 1.138599 0.73225585 0.27223839 2.4113027 -410.30271 0 1502800 -410.30271 -410.30271 -0.77519455 -0.45911137 -0.057687148 -1.8087851 -410.30271 0 1502900 -410.30271 -410.30271 -0.023165983 -0.017322288 -0.013290427 -0.038885234 -410.30271 0 1503000 -410.30271 -410.30271 -0.017845687 -0.040420373 -0.097929824 0.084813138 -410.30271 0 1503100 -410.30271 -410.30271 -0.0052641847 -0.0038310756 -0.0056503745 -0.006311104 -410.30271 0 1503200 -410.30271 -410.30271 -6.354226e-07 -1.7464491e-06 -2.0551773e-05 2.0391955e-05 -410.30271 0 1503300 -410.30271 -410.30271 1.2251537e-06 8.2614165e-07 1.1054047e-06 1.7439148e-06 -410.30271 0 1503400 -410.30271 -410.30271 -6.4357808e-09 -3.205107e-09 -9.274067e-09 -6.8281684e-09 -410.30271 0 1503459 -410.30271 -410.30271 -1.2134033e-08 -1.0235682e-08 -1.031989e-08 -1.5846528e-08 -410.30271 0 Loop time of 3.06809 on 1 procs for 1442 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.300812255 -410.302711328 -410.302711328 Force two-norm initial, final = 0.602068 1.87525e-11 Force max component initial, final = 0.505005 1.35746e-11 Final line search alpha, max atom move = 1 1.35746e-11 Iterations, force evaluations = 1442 2884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2841 | 2.2841 | 2.2841 | 0.0 | 74.45 Neigh | 0.47554 | 0.47554 | 0.47554 | 0.0 | 15.50 Comm | 0.1104 | 0.1104 | 0.1104 | 0.0 | 3.60 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.01 Modify | 0.0016787 | 0.0016787 | 0.0016787 | 0.0 | 0.05 Other | | 0.196 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22652 ave 22652 max 22652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22652 Ave neighs/atom = 195.276 Neighbor list builds = 568 Dangerous builds = 542 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503459 -410.34057 -410.34057 -131.39147 212.91545 -170.86828 -436.22159 -410.34057 0 1503500 -410.34161 -410.34161 46.741003 67.524015 74.149877 -1.4508817 -410.34161 0 1503600 -410.34169 -410.34169 18.171897 22.220855 28.944362 3.350473 -410.34169 0 1503700 -410.34171 -410.34171 11.402514 15.639446 19.494711 -0.92661486 -410.34171 0 1503800 -410.34171 -410.34171 1.6747694 2.467282 3.2126775 -0.65565143 -410.34171 0 1503900 -410.34171 -410.34171 -2.3005014 -3.4999516 -4.6162675 1.214715 -410.34171 0 1504000 -410.34171 -410.34171 -0.20999517 -0.36828407 -0.50424681 0.24254536 -410.34171 0 1504100 -410.34171 -410.34171 0.12439641 0.071034228 0.044668453 0.25748654 -410.34171 0 1504200 -410.34171 -410.34171 -0.0082550488 0.013347146 -0.0029682703 -0.035144022 -410.34171 0 1504300 -410.34171 -410.34171 0.01029748 0.002941601 0.0057865688 0.02216427 -410.34171 0 1504302 -410.34171 -410.34171 0.00014353565 0.00096746461 0.00085840231 -0.00139526 -410.34171 0 Loop time of 1.67098 on 1 procs for 843 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.340571663 -410.341708575 -410.341708575 Force two-norm initial, final = 0.458952 3.88855e-06 Force max component initial, final = 0.373575 1.195e-06 Final line search alpha, max atom move = 1 1.195e-06 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1609 | 1.1609 | 1.1609 | 0.0 | 69.48 Neigh | 0.34068 | 0.34068 | 0.34068 | 0.0 | 20.39 Comm | 0.0575 | 0.0575 | 0.0575 | 0.0 | 3.44 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 0.06 Other | | 0.1106 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22680 ave 22680 max 22680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22680 Ave neighs/atom = 195.517 Neighbor list builds = 361 Dangerous builds = 313 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504302 -410.36426 -410.36426 -77.945158 170.58882 -138.82951 -265.59479 -410.36426 0 1504400 -410.36466 -410.36466 0.82069339 2.0175245 2.0135605 -1.5690049 -410.36466 0 1504500 -410.36467 -410.36467 -3.0323517 -2.7238444 -2.6648583 -3.7083524 -410.36467 0 1504600 -410.36467 -410.36467 0.32840977 0.10951643 0.36994127 0.50577162 -410.36467 0 1504700 -410.36467 -410.36467 -0.23310308 -0.59585988 -0.23279348 0.1293441 -410.36467 0 1504800 -410.36467 -410.36467 0.016269056 0.029248686 -0.0040394728 0.023597956 -410.36467 0 1504900 -410.36467 -410.36467 0.0072019858 0.0037484259 0.011990948 0.0058665837 -410.36467 0 1504952 -410.36467 -410.36467 0.0029705868 0.006221359 -9.0467756e-05 0.0027808691 -410.36467 0 Loop time of 1.17185 on 1 procs for 650 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.364260667 -410.36467107 -410.36467107 Force two-norm initial, final = 0.304894 1.02398e-05 Force max component initial, final = 0.227428 5.3261e-06 Final line search alpha, max atom move = 1 5.3261e-06 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92199 | 0.92199 | 0.92199 | 0.0 | 78.68 Neigh | 0.13926 | 0.13926 | 0.13926 | 0.0 | 11.88 Comm | 0.02786 | 0.02786 | 0.02786 | 0.0 | 2.38 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.06 Other | | 0.0819 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 Neighbor list builds = 148 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504952 -410.36648 -410.36648 -38.196563 74.29311 -105.97681 -82.905986 -410.36648 0 1505000 -410.36651 -410.36651 2.6969072 0.020079877 7.8669095 0.20373228 -410.36651 0 1505100 -410.36651 -410.36651 -0.25248013 -0.60711275 0.013819713 -0.16414735 -410.36651 0 1505200 -410.36651 -410.36651 -0.24866148 -0.30136416 0.065207725 -0.50982799 -410.36651 0 1505300 -410.36651 -410.36651 0.053480104 0.015407106 0.074907414 0.070125792 -410.36651 0 1505400 -410.36651 -410.36651 -0.024119559 -0.043277082 -0.013091395 -0.0159902 -410.36651 0 1505467 -410.36651 -410.36651 0.0011123777 0.0017294047 -0.00076334068 0.0023710689 -410.36651 0 Loop time of 1.00466 on 1 procs for 515 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.366477058 -410.366514312 -410.366514312 Force two-norm initial, final = 0.133237 2.73918e-06 Force max component initial, final = 0.0907416 2.03021e-06 Final line search alpha, max atom move = 1 2.03021e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90548 | 0.90548 | 0.90548 | 0.0 | 90.13 Neigh | 0.0068121 | 0.0068121 | 0.0068121 | 0.0 | 0.68 Comm | 0.019224 | 0.019224 | 0.019224 | 0.0 | 1.91 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.06 Other | | 0.07242 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1505467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505467 -410.34539 -410.34539 7.6102051 -52.288219 -74.681423 149.80026 -410.34539 0 1505500 -410.34564 -410.34564 -2.389279 0.6423585 -5.5333809 -2.2768145 -410.34564 0 1505600 -410.34565 -410.34565 -1.4454874 -1.7381919 -0.47493766 -2.1233327 -410.34565 0 1505700 -410.34565 -410.34565 -1.3394755 -0.069076161 -2.7161329 -1.2332175 -410.34565 0 1505800 -410.34565 -410.34565 0.054541586 -0.03201403 -0.066582451 0.26222124 -410.34565 0 1505900 -410.34565 -410.34565 0.053689133 0.13480584 0.022409769 0.0038517941 -410.34565 0 1506000 -410.34565 -410.34565 0.008159838 -0.0067708465 0.021538185 0.0097121758 -410.34565 0 1506100 -410.34565 -410.34565 0.0021867621 0.0058288806 -0.0011337086 0.0018651142 -410.34565 0 1506200 -410.34565 -410.34565 0.00031082504 0.0001059437 0.00024344998 0.00058308144 -410.34565 0 1506300 -410.34565 -410.34565 -1.5492471e-05 -2.2155661e-05 -1.8793786e-05 -5.5279661e-06 -410.34565 0 1506400 -410.34565 -410.34565 -1.8371342e-08 -5.5895523e-08 1.3663052e-08 -1.2881557e-08 -410.34565 0 1506406 -410.34565 -410.34565 -3.8320209e-09 -8.7483081e-10 -5.6946281e-09 -4.9266038e-09 -410.34565 0 Loop time of 1.58562 on 1 procs for 939 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.345393816 -410.34565 -410.34565 Force two-norm initial, final = 0.164812 4.35118e-11 Force max component initial, final = 0.128261 1.0305e-11 Final line search alpha, max atom move = 1 1.0305e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3984 | 1.3984 | 1.3984 | 0.0 | 88.19 Neigh | 0.0080678 | 0.0080678 | 0.0080678 | 0.0 | 0.51 Comm | 0.046607 | 0.046607 | 0.046607 | 0.0 | 2.94 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.02 Modify | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 0.07 Other | | 0.1311 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506406 -410.3038 -410.3038 92.463836 -130.20473 -30.72293 438.31917 -410.3038 0 1506500 -410.30497 -410.30497 -0.54574114 -10.657814 0.58516178 8.4354289 -410.30497 0 1506600 -410.30497 -410.30497 -1.8724852 1.6741183 -5.5091318 -1.7824419 -410.30497 0 1506700 -410.30497 -410.30497 3.0418626 3.7557635 0.35294567 5.0168786 -410.30497 0 1506800 -410.30497 -410.30497 -0.71672389 -0.90949904 -1.1819796 -0.058693037 -410.30497 0 1506900 -410.30497 -410.30497 0.30691689 0.24210891 0.32538414 0.35325762 -410.30497 0 1507000 -410.30497 -410.30497 0.34952842 0.75666338 0.41659085 -0.12466896 -410.30497 0 1507100 -410.30497 -410.30497 0.0084927433 0.014502769 0.0057750576 0.0052004033 -410.30497 0 1507200 -410.30497 -410.30497 -7.5528348e-05 -0.00044602899 -0.00039002844 0.00060947238 -410.30497 0 1507300 -410.30497 -410.30497 -1.1507974e-06 -9.4391282e-06 5.4601037e-06 5.2663246e-07 -410.30497 0 1507400 -410.30497 -410.30497 1.1003553e-07 -1.0573443e-06 1.8847478e-06 -4.9729689e-07 -410.30497 0 1507500 -410.30497 -410.30497 -8.6042463e-09 -1.442469e-08 1.2100959e-09 -1.2598144e-08 -410.30497 0 1507554 -410.30497 -410.30497 3.6285912e-08 1.7192844e-08 5.5623926e-08 3.6040967e-08 -410.30497 0 Loop time of 1.90457 on 1 procs for 1148 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.303804586 -410.30497169 -410.30497169 Force two-norm initial, final = 0.41631 5.87359e-11 Force max component initial, final = 0.375298 4.76297e-11 Final line search alpha, max atom move = 1 4.76297e-11 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6633 | 1.6633 | 1.6633 | 0.0 | 87.33 Neigh | 0.032671 | 0.032671 | 0.032671 | 0.0 | 1.72 Comm | 0.042202 | 0.042202 | 0.042202 | 0.0 | 2.22 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.01 Modify | 0.0013154 | 0.0013154 | 0.0013154 | 0.0 | 0.07 Other | | 0.1649 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 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 : 1507554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507554 -410.24584 -410.24584 162.19226 -209.56607 15.263782 680.87907 -410.24584 0 1507600 -410.24818 -410.24818 -38.646467 14.804224 -34.928279 -95.815347 -410.24818 0 1507700 -410.24826 -410.24826 1.189873 -2.0979525 1.9832716 3.6842999 -410.24826 0 1507800 -410.24826 -410.24826 0.0896596 0.17442106 0.041222221 0.053335519 -410.24826 0 1507900 -410.24826 -410.24826 -0.041975137 -0.1506628 0.11100895 -0.086271561 -410.24826 0 1508000 -410.24826 -410.24826 0.00040525016 0.0020080395 -0.0018157791 0.0010234901 -410.24826 0 1508100 -410.24826 -410.24826 3.2083402e-05 0.00046226359 -2.1554079e-05 -0.00034445931 -410.24826 0 1508200 -410.24826 -410.24826 9.5768066e-06 1.260271e-05 -3.0370812e-06 1.9164792e-05 -410.24826 0 1508300 -410.24826 -410.24826 -2.4419894e-08 -2.3543394e-08 -2.2361698e-08 -2.7354592e-08 -410.24826 0 1508344 -410.24826 -410.24826 8.4007583e-09 5.4246024e-09 3.4944872e-09 1.6283185e-08 -410.24826 0 Loop time of 1.3644 on 1 procs for 790 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.245836613 -410.248259418 -410.248259418 Force two-norm initial, final = 0.641733 1.50283e-11 Force max component initial, final = 0.583033 1.3941e-11 Final line search alpha, max atom move = 1 1.3941e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1573 | 1.1573 | 1.1573 | 0.0 | 84.82 Neigh | 0.059389 | 0.059389 | 0.059389 | 0.0 | 4.35 Comm | 0.027687 | 0.027687 | 0.027687 | 0.0 | 2.03 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.06 Other | | 0.119 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22772 ave 22772 max 22772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22772 Ave neighs/atom = 196.31 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 : 1508344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508344 -410.17793 -410.17793 222.78314 -201.96444 32.404568 837.9093 -410.17793 0 1508400 -410.18137 -410.18137 8.4901302 -8.9480115 32.188159 2.2302433 -410.18137 0 1508500 -410.18144 -410.18144 0.37134605 -3.0965413 -0.7379099 4.9484893 -410.18144 0 1508600 -410.18144 -410.18144 0.54388088 0.07196825 0.36909404 1.1905804 -410.18144 0 1508700 -410.18144 -410.18144 -0.088562333 -0.042061037 -0.097053528 -0.12657243 -410.18144 0 1508800 -410.18144 -410.18144 0.001927996 -0.00043537048 0.0057570728 0.00046228582 -410.18144 0 1508882 -410.18144 -410.18144 0.00027876591 0.0017334822 -0.00067464614 -0.00022253837 -410.18144 0 Loop time of 0.968286 on 1 procs for 538 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.177928771 -410.181438184 -410.181438184 Force two-norm initial, final = 0.776718 1.94614e-06 Force max component initial, final = 0.717605 1.48523e-06 Final line search alpha, max atom move = 1 1.48523e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80522 | 0.80522 | 0.80522 | 0.0 | 83.16 Neigh | 0.046751 | 0.046751 | 0.046751 | 0.0 | 4.83 Comm | 0.048096 | 0.048096 | 0.048096 | 0.0 | 4.97 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.06 Other | | 0.06757 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22780 ave 22780 max 22780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22780 Ave neighs/atom = 196.379 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 : 1508882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508882 -410.10623 -410.10623 224.79285 -288.83357 45.287463 917.92465 -410.10623 0 1508900 -410.10986 -410.10986 18.492468 8.2339713 17.145914 30.097518 -410.10986 0 1509000 -410.11025 -410.11025 -0.75950051 -0.91920815 -1.4730156 0.11372222 -410.11025 0 1509100 -410.11025 -410.11025 -1.1956443 -0.53960476 -2.209195 -0.83813309 -410.11025 0 1509200 -410.11025 -410.11025 -1.1230536 -2.4267258 0.57260137 -1.5150365 -410.11025 0 1509300 -410.11025 -410.11025 -0.067175151 0.06258339 0.061945664 -0.32605451 -410.11025 0 1509400 -410.11025 -410.11025 0.0062033297 -0.070774044 0.038700145 0.050683888 -410.11025 0 1509500 -410.11025 -410.11025 0.0011095231 -0.00025657254 0.0030279061 0.0005572357 -410.11025 0 1509600 -410.11025 -410.11025 3.9489309e-06 4.8842643e-06 2.9756996e-06 3.9868287e-06 -410.11025 0 1509700 -410.11025 -410.11025 -1.8156066e-08 -1.8989252e-08 4.3165699e-09 -3.9795516e-08 -410.11025 0 1509755 -410.11025 -410.11025 1.1241931e-08 1.8515706e-08 2.0206079e-08 -4.9959912e-09 -410.11025 0 Loop time of 1.31466 on 1 procs for 873 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.10623061 -410.110248326 -410.110248326 Force two-norm initial, final = 0.864125 2.42262e-11 Force max component initial, final = 0.78629 1.73105e-11 Final line search alpha, max atom move = 1 1.73105e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1294 | 1.1294 | 1.1294 | 0.0 | 85.91 Neigh | 0.025233 | 0.025233 | 0.025233 | 0.0 | 1.92 Comm | 0.029017 | 0.029017 | 0.029017 | 0.0 | 2.21 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.02 Modify | 0.00090241 | 0.00090241 | 0.00090241 | 0.0 | 0.07 Other | | 0.1299 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22784 ave 22784 max 22784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22784 Ave neighs/atom = 196.414 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 : 1509755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509755 -410.03479 -410.03479 209.67678 -318.06619 17.515343 929.58118 -410.03479 0 1509800 -410.03861 -410.03861 20.662359 131.50985 -67.419442 -2.1033266 -410.03861 0 1509900 -410.03875 -410.03875 -0.39923907 -0.21889864 -0.70287016 -0.27594841 -410.03875 0 1510000 -410.03875 -410.03875 0.85449822 0.53675253 0.53415848 1.4925837 -410.03875 0 1510100 -410.03875 -410.03875 -0.077261216 0.027776807 -0.5735918 0.31403134 -410.03875 0 1510200 -410.03875 -410.03875 -0.12516606 -0.055304639 -0.086004242 -0.23418928 -410.03875 0 1510300 -410.03875 -410.03875 -0.029679479 -0.0499116 -0.027620795 -0.011506043 -410.03875 0 1510358 -410.03875 -410.03875 -0.00018345496 5.940862e-05 -0.00016982314 -0.00043995038 -410.03875 0 Loop time of 0.929993 on 1 procs for 603 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.034789802 -410.038750801 -410.038750801 Force two-norm initial, final = 0.879411 4.32604e-07 Force max component initial, final = 0.796443 3.76866e-07 Final line search alpha, max atom move = 1 3.76866e-07 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80953 | 0.80953 | 0.80953 | 0.0 | 87.05 Neigh | 0.04079 | 0.04079 | 0.04079 | 0.0 | 4.39 Comm | 0.020747 | 0.020747 | 0.020747 | 0.0 | 2.23 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.07 Other | | 0.05819 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23012 ave 23012 max 23012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23012 Ave neighs/atom = 198.379 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510358 -409.96754 -409.96754 164.08417 -347.45322 -12.72201 852.42774 -409.96754 0 1510400 -409.9708 -409.9708 65.809701 110.63186 40.028466 46.768774 -409.9708 0 1510500 -409.97089 -409.97089 1.4616227 1.9219195 1.5395326 0.92341606 -409.97089 0 1510600 -409.9709 -409.9709 0.0011334759 0.19596958 -0.62750091 0.43493176 -409.9709 0 1510700 -409.9709 -409.9709 -0.5151991 -0.63921822 -0.53871491 -0.36766418 -409.9709 0 1510798 -409.9709 -409.9709 0.029343763 0.029595221 0.031944663 0.026491406 -409.9709 0 Loop time of 0.570902 on 1 procs for 440 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.967536695 -409.970895881 -409.970895881 Force two-norm initial, final = 0.823258 4.55183e-05 Force max component initial, final = 0.73049 2.73782e-05 Final line search alpha, max atom move = 1 2.73782e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47723 | 0.47723 | 0.47723 | 0.0 | 83.59 Neigh | 0.024493 | 0.024493 | 0.024493 | 0.0 | 4.29 Comm | 0.027357 | 0.027357 | 0.027357 | 0.0 | 4.79 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.01 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.08 Other | | 0.04129 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23016 ave 23016 max 23016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23016 Ave neighs/atom = 198.414 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 : 1510798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510798 -409.90725 -409.90725 114.86187 -349.02672 -41.124165 734.73649 -409.90725 0 1510800 -409.90748 -409.90748 102.00156 113.12768 142.70753 50.169473 -409.90748 0 1510900 -409.90977 -409.90977 -2.2730753 -5.8575613 -1.7957976 0.83413291 -409.90977 0 1511000 -409.90977 -409.90977 1.1670649 0.26546475 3.1044112 0.13131882 -409.90977 0 1511100 -409.90977 -409.90977 -0.33112843 -0.10252848 -0.79612425 -0.094732555 -409.90977 0 1511200 -409.90977 -409.90977 -0.010607961 -0.018134422 -0.0042723516 -0.0094171097 -409.90977 0 1511300 -409.90977 -409.90977 -0.0016572483 -0.0020666254 -0.0019082164 -0.00099690311 -409.90977 0 1511399 -409.90977 -409.90977 3.0060666e-05 3.5697273e-05 7.2413785e-05 -1.792906e-05 -409.90977 0 Loop time of 0.854081 on 1 procs for 601 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.907250854 -409.909772856 -409.909772856 Force two-norm initial, final = 0.727967 9.02795e-08 Force max component initial, final = 0.629744 6.20713e-08 Final line search alpha, max atom move = 1 6.20713e-08 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72898 | 0.72898 | 0.72898 | 0.0 | 85.35 Neigh | 0.044844 | 0.044844 | 0.044844 | 0.0 | 5.25 Comm | 0.021003 | 0.021003 | 0.021003 | 0.0 | 2.46 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.07 Other | | 0.05849 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23012 ave 23012 max 23012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23012 Ave neighs/atom = 198.379 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 : 1511399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511399 -409.85551 -409.85551 85.676144 -300.74362 -47.965104 605.73715 -409.85551 0 1511400 -409.85565 -409.85565 -133.16528 -180.06708 -104.20034 -115.22842 -409.85565 0 1511500 -409.85727 -409.85727 2.8970619 0.20078804 13.332907 -4.8425089 -409.85727 0 1511600 -409.85727 -409.85727 -0.021311 0.30897775 0.90144152 -1.2743523 -409.85727 0 1511700 -409.85727 -409.85727 -1.0507721 -1.1644821 -0.43049016 -1.557344 -409.85727 0 1511800 -409.85727 -409.85727 0.16475665 0.088699272 0.16983875 0.23573193 -409.85727 0 1511900 -409.85727 -409.85727 0.027347215 0.025102948 0.046750037 0.010188661 -409.85727 0 1512000 -409.85727 -409.85727 0.0030093361 0.0073482353 0.0049266177 -0.0032468447 -409.85727 0 1512100 -409.85727 -409.85727 0.00015307804 0.0001383012 0.00011024998 0.00021068293 -409.85727 0 1512200 -409.85727 -409.85727 2.7079618e-08 5.4056137e-08 2.7207969e-08 -2.5251897e-11 -409.85727 0 1512300 -409.85727 -409.85727 2.3337437e-09 3.487564e-09 1.8544214e-09 1.6592456e-09 -409.85727 0 Loop time of 1.14392 on 1 procs for 901 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.855510765 -409.857273998 -409.857273998 Force two-norm initial, final = 0.606601 3.88837e-12 Force max component initial, final = 0.519245 2.99044e-12 Final line search alpha, max atom move = 1 2.99044e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9217 | 0.9217 | 0.9217 | 0.0 | 80.57 Neigh | 0.095017 | 0.095017 | 0.095017 | 0.0 | 8.31 Comm | 0.029713 | 0.029713 | 0.029713 | 0.0 | 2.60 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.08 Other | | 0.09643 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22996 ave 22996 max 22996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22996 Ave neighs/atom = 198.241 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 : 1512300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512300 -409.81408 -409.81408 51.613613 -244.97939 -56.466492 456.28672 -409.81408 0 1512400 -409.81514 -409.81514 -1.6784914 0.75227865 -5.1115064 -0.67624632 -409.81514 0 1512500 -409.81515 -409.81515 -0.041879966 0.0077513529 -0.17609054 0.042699289 -409.81515 0 1512600 -409.81515 -409.81515 -0.083665289 0.1139934 -0.11210725 -0.25288202 -409.81515 0 1512700 -409.81515 -409.81515 0.0053278234 -0.0095642866 -0.0097668589 0.035314616 -409.81515 0 1512800 -409.81515 -409.81515 0.00016317804 -3.0876792e-05 -7.626737e-05 0.00059667827 -409.81515 0 1512900 -409.81515 -409.81515 0.00019292589 0.00011837872 0.00020903163 0.00025136734 -409.81515 0 1512965 -409.81515 -409.81515 9.256576e-07 -1.2865285e-06 4.7491589e-07 3.5885854e-06 -409.81515 0 Loop time of 1.51231 on 1 procs for 665 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.814083393 -409.815146259 -409.815146259 Force two-norm initial, final = 0.466899 3.69048e-09 Force max component initial, final = 0.391175 3.07611e-09 Final line search alpha, max atom move = 1 3.07611e-09 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3239 | 1.3239 | 1.3239 | 0.0 | 87.54 Neigh | 0.030888 | 0.030888 | 0.030888 | 0.0 | 2.04 Comm | 0.052646 | 0.052646 | 0.052646 | 0.0 | 3.48 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.01 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.05 Other | | 0.104 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22980 ave 22980 max 22980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22980 Ave neighs/atom = 198.103 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 : 1512965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512965 -409.78413 -409.78413 28.040783 -174.06519 -55.512067 313.6996 -409.78413 0 1513000 -409.78464 -409.78464 -29.722206 -72.95233 -6.5015913 -9.7126974 -409.78464 0 1513100 -409.78466 -409.78466 0.18212884 0.63055053 -0.33015113 0.24598713 -409.78466 0 1513200 -409.78466 -409.78466 0.056100119 0.10815197 -0.049856457 0.11000484 -409.78466 0 1513300 -409.78466 -409.78466 0.030826434 0.044303093 0.10684041 -0.058664198 -409.78466 0 1513400 -409.78466 -409.78466 7.4706831e-05 0.00042222922 0.0002296546 -0.00042776332 -409.78466 0 1513424 -409.78466 -409.78466 1.2376502e-05 -4.0510201e-05 -0.00031791884 0.00039555854 -409.78466 0 Loop time of 0.749498 on 1 procs for 459 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.784126404 -409.784656354 -409.784656354 Force two-norm initial, final = 0.325947 4.4148e-07 Force max component initial, final = 0.268955 3.39107e-07 Final line search alpha, max atom move = 1 3.39107e-07 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59007 | 0.59007 | 0.59007 | 0.0 | 78.73 Neigh | 0.0874 | 0.0874 | 0.0874 | 0.0 | 11.66 Comm | 0.027695 | 0.027695 | 0.027695 | 0.0 | 3.70 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.06 Other | | 0.04377 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22988 ave 22988 max 22988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22988 Ave neighs/atom = 198.172 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 : 1513424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513424 -409.76625 -409.76625 12.770369 -89.398309 -51.002825 178.71224 -409.76625 0 1513500 -409.76643 -409.76643 -3.3277845 -0.63682049 -5.1092847 -4.2372485 -409.76643 0 1513600 -409.76643 -409.76643 1.3013157 1.7990516 1.8582092 0.24668625 -409.76643 0 1513700 -409.76643 -409.76643 -0.02746795 -0.052205771 -0.016822431 -0.013375649 -409.76643 0 1513800 -409.76643 -409.76643 -0.032319324 -0.01529328 -0.067402639 -0.014262053 -409.76643 0 1513829 -409.76643 -409.76643 0.00069649948 0.0037162151 -0.0027822731 0.0011555565 -409.76643 0 Loop time of 0.47113 on 1 procs for 405 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.766252113 -409.766434222 -409.766434222 Force two-norm initial, final = 0.18582 4.20222e-06 Force max component initial, final = 0.153229 3.18651e-06 Final line search alpha, max atom move = 1 3.18651e-06 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40763 | 0.40763 | 0.40763 | 0.0 | 86.52 Neigh | 0.0083845 | 0.0083845 | 0.0083845 | 0.0 | 1.78 Comm | 0.013641 | 0.013641 | 0.013641 | 0.0 | 2.90 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.09 Other | | 0.04095 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22964 ave 22964 max 22964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22964 Ave neighs/atom = 197.966 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 : 1513829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513829 -409.76077 -409.76077 -0.85762333 -2.9912548 -44.052985 44.47137 -409.76077 0 1513900 -409.76079 -409.76079 0.50101389 0.38992371 0.67789858 0.43521939 -409.76079 0 1514000 -409.76079 -409.76079 -0.49523119 -0.80162709 -0.66565862 -0.018407868 -409.76079 0 1514100 -409.76079 -409.76079 -0.10168905 -0.15539482 -0.26307652 0.11340418 -409.76079 0 1514200 -409.76079 -409.76079 0.13139546 0.15421194 0.075793675 0.16418077 -409.76079 0 1514300 -409.76079 -409.76079 0.0018061019 -0.00034820202 -0.0054390098 0.011205518 -409.76079 0 1514400 -409.76079 -409.76079 8.3168924e-06 -4.5522856e-05 6.1597948e-05 8.8755853e-06 -409.76079 0 1514500 -409.76079 -409.76079 2.3633837e-06 -1.631255e-05 2.4061708e-05 -6.5900666e-07 -409.76079 0 1514600 -409.76079 -409.76079 -6.3633777e-08 -6.0234705e-08 -6.6057315e-08 -6.4609311e-08 -409.76079 0 1514667 -409.76079 -409.76079 -1.530713e-10 -5.242045e-10 -1.9014021e-09 1.9663927e-09 -409.76079 0 Loop time of 1.19335 on 1 procs for 838 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.760774978 -409.760794376 -409.760794376 Force two-norm initial, final = 0.0569869 4.72628e-12 Force max component initial, final = 0.038131 1.68601e-12 Final line search alpha, max atom move = 1 1.68601e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0773 | 1.0773 | 1.0773 | 0.0 | 90.27 Neigh | 0.0031002 | 0.0031002 | 0.0031002 | 0.0 | 0.26 Comm | 0.027211 | 0.027211 | 0.027211 | 0.0 | 2.28 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.07 Other | | 0.08473 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22952 ave 22952 max 22952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22952 Ave neighs/atom = 197.862 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 : 1514667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514667 -409.7678 -409.7678 -14.073555 83.69053 -37.322492 -88.588702 -409.7678 0 1514700 -409.76784 -409.76784 0.28541922 -0.13034132 -0.060993488 1.0475925 -409.76784 0 1514800 -409.76785 -409.76785 1.3427255 1.3756726 -0.41741547 3.0699195 -409.76785 0 1514900 -409.76785 -409.76785 0.20289521 0.75694721 0.13873019 -0.28699178 -409.76785 0 1515000 -409.76785 -409.76785 0.3119304 0.5408609 0.51600986 -0.12107955 -409.76785 0 1515100 -409.76785 -409.76785 -0.0033990147 0.0005204568 0.00049090167 -0.011208403 -409.76785 0 1515200 -409.76785 -409.76785 -0.00054241091 -0.0038706424 0.0026782805 -0.00043487084 -409.76785 0 Loop time of 0.64675 on 1 procs for 533 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.76780107 -409.767846289 -409.767846289 Force two-norm initial, final = 0.112505 4.15152e-06 Force max component initial, final = 0.0759587 3.31855e-06 Final line search alpha, max atom move = 1 3.31855e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55714 | 0.55714 | 0.55714 | 0.0 | 86.14 Neigh | 0.003166 | 0.003166 | 0.003166 | 0.0 | 0.49 Comm | 0.017005 | 0.017005 | 0.017005 | 0.0 | 2.63 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.08 Other | | 0.0688 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22940 ave 22940 max 22940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22940 Ave neighs/atom = 197.759 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1515200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515200 -409.78726 -409.78726 -25.459555 170.20571 -30.273754 -216.31062 -409.78726 0 1515300 -409.78751 -409.78751 -1.450505 -2.4879196 -2.2930247 0.42942937 -409.78751 0 1515400 -409.78751 -409.78751 0.037219271 0.053816826 -0.0048918666 0.062732853 -409.78751 0 1515500 -409.78751 -409.78751 -6.9737879e-05 -0.015154632 -0.0092015279 0.024146946 -409.78751 0 1515522 -409.78751 -409.78751 0.070002783 0.084021877 -0.024674286 0.15066076 -409.78751 0 Loop time of 0.500899 on 1 procs for 322 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.787260116 -409.787514062 -409.787514062 Force two-norm initial, final = 0.245987 0.000150208 Force max component initial, final = 0.185468 0.000129186 Final line search alpha, max atom move = 1 0.000129186 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45075 | 0.45075 | 0.45075 | 0.0 | 89.99 Neigh | 0.0075824 | 0.0075824 | 0.0075824 | 0.0 | 1.51 Comm | 0.010691 | 0.010691 | 0.010691 | 0.0 | 2.13 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.01 Modify | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.07 Other | | 0.03148 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22936 ave 22936 max 22936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22936 Ave neighs/atom = 197.724 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 : 1515522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515522 -409.81889 -409.81889 -33.481658 256.26763 -22.378213 -334.33439 -409.81889 0 1515600 -409.81951 -409.81951 9.5565588 10.751584 -3.3784814 21.296574 -409.81951 0 1515700 -409.81951 -409.81951 -0.91931121 -0.41229705 -0.67758608 -1.6680505 -409.81951 0 1515800 -409.81952 -409.81952 -0.19344139 -0.061927293 -0.32116331 -0.19723357 -409.81952 0 1515900 -409.81952 -409.81952 -0.011760949 0.021342278 -0.0044825128 -0.052142613 -409.81952 0 1516000 -409.81952 -409.81952 -0.00038178144 -3.7530402e-05 -0.0009145482 -0.0001932657 -409.81952 0 1516100 -409.81952 -409.81952 4.9565814e-05 0.00010627694 -1.3855345e-05 5.6275844e-05 -409.81952 0 1516200 -409.81952 -409.81952 1.2718106e-06 -5.527209e-07 4.488549e-07 3.9192978e-06 -409.81952 0 1516300 -409.81952 -409.81952 -4.8545916e-09 4.5190188e-08 -4.3818629e-08 -1.5935334e-08 -409.81952 0 1516400 -409.81952 -409.81952 1.135649e-09 -3.4319387e-11 3.4189986e-09 2.2267937e-11 -409.81952 0 1516500 -409.81952 -409.81952 9.2662985e-10 7.4068256e-10 1.0664086e-09 9.7279839e-10 -409.81952 0 1516523 -409.81952 -409.81952 8.5200104e-10 7.0561856e-10 1.9152297e-09 -6.4845166e-11 -409.81952 0 Loop time of 1.26811 on 1 procs for 1001 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.818890335 -409.819515212 -409.819515212 Force two-norm initial, final = 0.375494 2.11555e-12 Force max component initial, final = 0.286652 1.6421e-12 Final line search alpha, max atom move = 1 1.6421e-12 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.072 | 1.072 | 1.072 | 0.0 | 84.54 Neigh | 0.048525 | 0.048525 | 0.048525 | 0.0 | 3.83 Comm | 0.035061 | 0.035061 | 0.035061 | 0.0 | 2.76 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.08 Other | | 0.1113 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22936 ave 22936 max 22936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22936 Ave neighs/atom = 197.724 Neighbor list builds = 94 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1516523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516523 -409.86218 -409.86218 -37.733186 339.93387 -13.177113 -439.95632 -409.86218 0 1516600 -409.86329 -409.86329 11.286423 11.49064 21.497713 0.87091659 -409.86329 0 1516700 -409.8633 -409.8633 -3.8216573 -0.5461518 -0.041355785 -10.877464 -409.8633 0 1516800 -409.8633 -409.8633 2.4963827 3.9690802 3.1069574 0.41311061 -409.8633 0 1516900 -409.8633 -409.8633 0.069183952 -0.15404143 -0.15747235 0.51906564 -409.8633 0 1517000 -409.8633 -409.8633 -0.032878732 0.056868276 -0.085885034 -0.069619437 -409.8633 0 1517100 -409.8633 -409.8633 0.0024478405 -0.026272225 -0.052301627 0.085917373 -409.8633 0 1517200 -409.8633 -409.8633 -0.0028346673 -0.003119493 0.011110095 -0.016494604 -409.8633 0 1517300 -409.8633 -409.8633 -0.0069454488 -0.0069899245 -0.0080667836 -0.0057796382 -409.8633 0 1517400 -409.8633 -409.8633 -7.0746164e-06 -1.6267647e-05 -2.4778188e-05 1.9821986e-05 -409.8633 0 1517471 -409.8633 -409.8633 4.9462311e-09 1.2807569e-08 -1.2824062e-08 1.4855186e-08 -409.8633 0 Loop time of 1.68153 on 1 procs for 948 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.862179256 -409.863302494 -409.863302494 Force two-norm initial, final = 0.495442 2.70224e-11 Force max component initial, final = 0.37719 1.27376e-11 Final line search alpha, max atom move = 1 1.27376e-11 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4299 | 1.4299 | 1.4299 | 0.0 | 85.04 Neigh | 0.08732 | 0.08732 | 0.08732 | 0.0 | 5.19 Comm | 0.036529 | 0.036529 | 0.036529 | 0.0 | 2.17 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.01 Modify | 0.0010343 | 0.0010343 | 0.0010343 | 0.0 | 0.06 Other | | 0.1265 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22936 ave 22936 max 22936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22936 Ave neighs/atom = 197.724 Neighbor list builds = 172 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 : 1517471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517471 -409.91611 -409.91611 -58.305733 391.58314 -7.3907989 -559.10954 -409.91611 0 1517500 -409.91776 -409.91776 -4.2136876 -18.364953 24.909314 -19.185424 -409.91776 0 1517600 -409.91786 -409.91786 -7.1786951 -6.3906484 -21.041192 5.8957553 -409.91786 0 1517700 -409.91787 -409.91787 -2.4649708 -2.7914064 -1.657123 -2.9463829 -409.91787 0 1517800 -409.91787 -409.91787 -0.70854275 -0.67519686 -0.71979929 -0.73063212 -409.91787 0 1517900 -409.91787 -409.91787 -0.0052661737 0.00050309272 -0.07775977 0.061458157 -409.91787 0 1518000 -409.91787 -409.91787 0.0028968851 0.0089858511 0.027067987 -0.027363183 -409.91787 0 1518100 -409.91787 -409.91787 0.00057256867 -0.003945394 -0.0013332735 0.0069963736 -409.91787 0 1518200 -409.91787 -409.91787 3.9038842e-05 -0.0001737173 0.0001560623 0.00013477152 -409.91787 0 1518300 -409.91787 -409.91787 2.9839198e-09 -7.7836056e-08 1.1447149e-07 -2.7683676e-08 -409.91787 0 1518400 -409.91787 -409.91787 -1.5864832e-09 7.7406651e-09 -1.5020287e-08 2.5201729e-09 -409.91787 0 1518500 -409.91787 -409.91787 2.0179683e-10 -5.9727661e-10 1.7206994e-09 -5.1803228e-10 -409.91787 0 Loop time of 1.4421 on 1 procs for 1029 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.916105608 -409.917866924 -409.917866924 Force two-norm initial, final = 0.608383 2.0894e-12 Force max component initial, final = 0.47931 1.4751e-12 Final line search alpha, max atom move = 1 1.4751e-12 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1978 | 1.1978 | 1.1978 | 0.0 | 83.06 Neigh | 0.068689 | 0.068689 | 0.068689 | 0.0 | 4.76 Comm | 0.041665 | 0.041665 | 0.041665 | 0.0 | 2.89 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.02 Modify | 0.001205 | 0.001205 | 0.001205 | 0.0 | 0.08 Other | | 0.1325 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22956 ave 22956 max 22956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22956 Ave neighs/atom = 197.897 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 : 1518500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518500 -409.97876 -409.97876 -86.211896 416.85127 -3.2190353 -672.26793 -409.97876 0 1518600 -409.98121 -409.98121 0.28887421 -5.1652359 20.243912 -14.212053 -409.98121 0 1518700 -409.98122 -409.98122 -0.1969849 -0.44085445 0.55818542 -0.70828568 -409.98122 0 1518800 -409.98122 -409.98122 -0.053038965 -0.30233687 0.21785888 -0.074638907 -409.98122 0 1518900 -409.98122 -409.98122 0.0068862106 -0.005090188 0.017207434 0.0085413863 -409.98122 0 1519000 -409.98122 -409.98122 -0.0052154974 -0.0066244018 -0.0052502385 -0.0037718518 -409.98122 0 1519100 -409.98122 -409.98122 6.7320456e-05 6.1021296e-06 0.00011717722 7.8682021e-05 -409.98122 0 1519200 -409.98122 -409.98122 -6.4444559e-07 -2.9140598e-06 2.3071625e-06 -1.3264395e-06 -409.98122 0 1519300 -409.98122 -409.98122 -4.3657351e-08 -4.5179229e-08 -4.3686831e-08 -4.2105992e-08 -409.98122 0 1519400 -409.98122 -409.98122 5.7418851e-11 1.9471335e-09 1.17838e-09 -2.953257e-09 -409.98122 0 1519403 -409.98122 -409.98122 8.8616866e-09 8.8199502e-09 1.0344232e-08 7.4208773e-09 -409.98122 0 Loop time of 1.25206 on 1 procs for 903 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.978763323 -409.981218276 -409.981218276 Force two-norm initial, final = 0.705147 1.34845e-11 Force max component initial, final = 0.576264 8.86682e-12 Final line search alpha, max atom move = 1 8.86682e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0587 | 1.0587 | 1.0587 | 0.0 | 84.56 Neigh | 0.032656 | 0.032656 | 0.032656 | 0.0 | 2.61 Comm | 0.054969 | 0.054969 | 0.054969 | 0.0 | 4.39 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.0010934 | 0.0010934 | 0.0010934 | 0.0 | 0.09 Other | | 0.1044 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22916 ave 22916 max 22916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22916 Ave neighs/atom = 197.552 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 : 1519403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519403 -410.04713 -410.04713 -139.63978 366.16088 -18.638041 -766.44217 -410.04713 0 1519500 -410.0503 -410.0503 2.7184659 -17.796463 12.077164 13.874697 -410.0503 0 1519600 -410.0503 -410.0503 -0.96645716 -1.9229721 -0.95452596 -0.021873436 -410.0503 0 1519700 -410.0503 -410.0503 -0.71070055 -0.82291018 -1.0656576 -0.24353387 -410.0503 0 1519800 -410.0503 -410.0503 0.003647819 0.025849078 0.0031621191 -0.01806774 -410.0503 0 1519890 -410.0503 -410.0503 0.0093027821 0.01430819 0.0058478162 0.0077523402 -410.0503 0 Loop time of 0.702028 on 1 procs for 487 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.047133603 -410.050302635 -410.050302635 Force two-norm initial, final = 0.759749 1.48803e-05 Force max component initial, final = 0.656914 1.2258e-05 Final line search alpha, max atom move = 1 1.2258e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57335 | 0.57335 | 0.57335 | 0.0 | 81.67 Neigh | 0.05255 | 0.05255 | 0.05255 | 0.0 | 7.49 Comm | 0.019388 | 0.019388 | 0.019388 | 0.0 | 2.76 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.08 Other | | 0.05613 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22757 ave 22757 max 22757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22757 Ave neighs/atom = 196.181 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 : 1519890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519890 -410.11843 -410.11843 -172.8887 321.54577 -12.683714 -827.52817 -410.11843 0 1519900 -410.12134 -410.12134 244.90783 292.90347 285.31085 156.50917 -410.12134 0 1520000 -410.12209 -410.12209 1.0334656 -8.8413444 4.7436544 7.1980868 -410.12209 0 1520100 -410.1221 -410.1221 4.2885658 7.0883139 4.9943728 0.7830106 -410.1221 0 1520200 -410.1221 -410.1221 -0.041617085 0.8015963 -0.0012926468 -0.92515491 -410.1221 0 1520300 -410.1221 -410.1221 0.057482615 0.045665011 0.078423564 0.048359271 -410.1221 0 1520400 -410.1221 -410.1221 -0.0015029104 0.027336289 -0.078165127 0.046320107 -410.1221 0 1520500 -410.1221 -410.1221 0.019290354 0.013743894 0.027687173 0.016439994 -410.1221 0 1520600 -410.1221 -410.1221 0.032500795 0.032544516 0.034168077 0.030789792 -410.1221 0 1520700 -410.1221 -410.1221 -2.4648576e-05 -3.1603153e-05 -1.9499246e-05 -2.2843328e-05 -410.1221 0 1520755 -410.1221 -410.1221 3.0751774e-08 -6.3761871e-08 -4.4511543e-08 2.0052874e-07 -410.1221 0 Loop time of 1.27407 on 1 procs for 865 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.118432566 -410.122096618 -410.122096618 Force two-norm initial, final = 0.794631 4.07703e-10 Force max component initial, final = 0.709154 1.71878e-10 Final line search alpha, max atom move = 1 1.71878e-10 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0674 | 1.0674 | 1.0674 | 0.0 | 83.78 Neigh | 0.068315 | 0.068315 | 0.068315 | 0.0 | 5.36 Comm | 0.033414 | 0.033414 | 0.033414 | 0.0 | 2.62 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.08 Other | | 0.1038 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22749 ave 22749 max 22749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22749 Ave neighs/atom = 196.112 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 : 1520755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520755 -410.19004 -410.19004 -228.35546 215.04544 -34.647126 -865.46469 -410.19004 0 1520800 -410.19373 -410.19373 -86.450927 -111.77229 -75.870709 -71.709786 -410.19373 0 1520900 -410.19387 -410.19387 2.2839835 -6.9916211 -3.7728161 17.616388 -410.19387 0 1521000 -410.19387 -410.19387 4.2114886 2.0485051 1.7494324 8.8365283 -410.19387 0 1521100 -410.19388 -410.19388 2.5864524 3.1907665 3.0281288 1.5404619 -410.19388 0 1521200 -410.19388 -410.19388 0.54118323 0.27387517 0.58682118 0.76285335 -410.19388 0 1521300 -410.19388 -410.19388 -0.0003825074 -0.0048558356 -0.003354136 0.0070624494 -410.19388 0 1521400 -410.19388 -410.19388 2.4040315e-05 -0.00029847886 0.00031416911 5.6430695e-05 -410.19388 0 1521500 -410.19388 -410.19388 -6.3518943e-08 -7.7213847e-07 7.8449451e-07 -2.0291287e-07 -410.19388 0 1521600 -410.19388 -410.19388 5.3021847e-09 8.7703877e-11 4.1230901e-09 1.169576e-08 -410.19388 0 1521695 -410.19388 -410.19388 -1.8618129e-09 -4.5000807e-09 -2.7072618e-09 1.6219039e-09 -410.19388 0 Loop time of 1.85106 on 1 procs for 940 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.190038886 -410.193876139 -410.193876139 Force two-norm initial, final = 0.799279 4.98526e-12 Force max component initial, final = 0.741516 3.85382e-12 Final line search alpha, max atom move = 1 3.85382e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4847 | 1.4847 | 1.4847 | 0.0 | 80.21 Neigh | 0.15055 | 0.15055 | 0.15055 | 0.0 | 8.13 Comm | 0.053498 | 0.053498 | 0.053498 | 0.0 | 2.89 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.0010738 | 0.0010738 | 0.0010738 | 0.0 | 0.06 Other | | 0.161 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22772 ave 22772 max 22772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22772 Ave neighs/atom = 196.31 Neighbor list builds = 206 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 : 1521695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521695 -410.25789 -410.25789 -264.10484 67.423362 -18.089774 -841.6481 -410.25789 0 1521700 -410.26038 -410.26038 -214.70434 -329.36943 -61.976359 -252.76723 -410.26038 0 1521800 -410.26137 -410.26137 5.6713461 8.194327 -2.4593096 11.279021 -410.26137 0 1521900 -410.26138 -410.26138 0.19844615 1.100174 -0.090706947 -0.41412864 -410.26138 0 1522000 -410.26139 -410.26139 -0.83151437 -0.49162158 -0.69688303 -1.3060385 -410.26139 0 1522100 -410.26139 -410.26139 -0.00046005046 -0.010105293 -0.0014294332 0.010154575 -410.26139 0 1522200 -410.26139 -410.26139 0.00068054945 0.0006276454 0.00054794974 0.00086605322 -410.26139 0 1522224 -410.26139 -410.26139 2.7186281e-05 0.0001638226 0.00020824819 -0.00029051195 -410.26139 0 Loop time of 1.0011 on 1 procs for 529 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.257889475 -410.26138532 -410.26138532 Force two-norm initial, final = 0.756246 3.79209e-07 Force max component initial, final = 0.720936 2.48877e-07 Final line search alpha, max atom move = 1 2.48877e-07 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76873 | 0.76873 | 0.76873 | 0.0 | 76.79 Neigh | 0.072182 | 0.072182 | 0.072182 | 0.0 | 7.21 Comm | 0.046048 | 0.046048 | 0.046048 | 0.0 | 4.60 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.06 Other | | 0.1134 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 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 : 1522224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522224 -410.31606 -410.31606 -254.26932 -12.77665 13.565609 -763.59693 -410.31606 0 1522300 -410.31865 -410.31865 -46.890927 -21.065363 -62.106917 -57.5005 -410.31865 0 1522400 -410.31868 -410.31868 1.0944173 1.4510153 1.8207707 0.011465836 -410.31868 0 1522500 -410.31868 -410.31868 0.74480084 0.58444444 0.30725406 1.342704 -410.31868 0 1522600 -410.31868 -410.31868 0.35372789 0.80409449 0.073368724 0.18372047 -410.31868 0 1522700 -410.31868 -410.31868 0.25434557 0.50808955 0.20775536 0.047191804 -410.31868 0 1522800 -410.31868 -410.31868 -0.021268657 -0.028467947 -0.002848253 -0.032489771 -410.31868 0 1522900 -410.31868 -410.31868 -0.014574929 0.014897437 -0.021509519 -0.037112705 -410.31868 0 1523000 -410.31868 -410.31868 -0.00028392313 -0.00044889462 -0.00104498 0.00064210526 -410.31868 0 1523100 -410.31868 -410.31868 6.9283162e-07 1.4424169e-07 -2.0632972e-06 3.9975504e-06 -410.31868 0 1523181 -410.31868 -410.31868 -3.0548594e-09 -1.2505005e-08 -2.736978e-08 3.0710207e-08 -410.31868 0 Loop time of 1.5114 on 1 procs for 957 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.316060731 -410.318679159 -410.318679159 Force two-norm initial, final = 0.680375 4.94996e-11 Force max component initial, final = 0.653914 2.63021e-11 Final line search alpha, max atom move = 1 2.63021e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2166 | 1.2166 | 1.2166 | 0.0 | 80.50 Neigh | 0.079316 | 0.079316 | 0.079316 | 0.0 | 5.25 Comm | 0.036726 | 0.036726 | 0.036726 | 0.0 | 2.43 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Modify | 0.0011282 | 0.0011282 | 0.0011282 | 0.0 | 0.07 Other | | 0.1774 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 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 : 1523181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523181 -410.35867 -410.35867 -209.89863 -114.87494 49.444198 -564.26516 -410.35867 0 1523200 -410.35987 -410.35987 -20.109865 -13.953252 -3.9399612 -42.436381 -410.35987 0 1523300 -410.36002 -410.36002 -3.2317045 7.9947535 -10.955542 -6.7343252 -410.36002 0 1523400 -410.36003 -410.36003 -2.5159669 -2.589051 -4.6609957 -0.29785405 -410.36003 0 1523500 -410.36003 -410.36003 -0.082211909 -0.41346767 -0.75282677 0.91965872 -410.36003 0 1523600 -410.36003 -410.36003 0.012325523 0.021371906 0.0096354627 0.0059692009 -410.36003 0 1523700 -410.36003 -410.36003 -0.028472639 -0.032388174 -0.0415069 -0.011522843 -410.36003 0 1523764 -410.36003 -410.36003 0.00010775856 0.0001827102 0.00027964973 -0.00013908425 -410.36003 0 Loop time of 0.940694 on 1 procs for 583 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.358673268 -410.360027472 -410.360027472 Force two-norm initial, final = 0.512781 4.76782e-07 Force max component initial, final = 0.483107 2.39372e-07 Final line search alpha, max atom move = 1 2.39372e-07 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.724 | 0.724 | 0.724 | 0.0 | 76.96 Neigh | 0.096657 | 0.096657 | 0.096657 | 0.0 | 10.28 Comm | 0.039428 | 0.039428 | 0.039428 | 0.0 | 4.19 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.07 Other | | 0.0798 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1523764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523764 -410.38031 -410.38031 -136.85126 -213.32862 91.264034 -288.48919 -410.38031 0 1523800 -410.38064 -410.38064 -19.569152 -11.340411 -10.847069 -36.519976 -410.38064 0 1523900 -410.38066 -410.38066 -2.6596633 -4.0793969 -2.2143661 -1.6852269 -410.38066 0 1524000 -410.38066 -410.38066 -0.96866877 -1.7633309 -0.52411107 -0.61856434 -410.38066 0 1524100 -410.38067 -410.38067 -0.67032719 -0.026492585 -0.73197678 -1.2525122 -410.38067 0 1524200 -410.38067 -410.38067 -0.12185643 -0.056218938 -0.092273884 -0.21707645 -410.38067 0 1524300 -410.38067 -410.38067 -0.23573847 -0.24309017 -0.18862312 -0.27550211 -410.38067 0 1524400 -410.38067 -410.38067 -0.10699618 -0.087557604 -0.13353719 -0.099893756 -410.38067 0 1524500 -410.38067 -410.38067 -0.0064496146 0.032757204 -0.025143135 -0.026962913 -410.38067 0 1524600 -410.38067 -410.38067 -0.019582667 -0.0038695916 -0.055453853 0.0005754447 -410.38067 0 1524700 -410.38067 -410.38067 -0.00033553263 -0.0018690235 0.00035424536 0.0005081802 -410.38067 0 1524800 -410.38067 -410.38067 -3.7413679e-05 7.4826873e-05 -8.9862625e-05 -9.7205285e-05 -410.38067 0 1524876 -410.38067 -410.38067 1.7066399e-07 2.1395132e-07 1.4742067e-07 1.5061998e-07 -410.38067 0 Loop time of 2.34217 on 1 procs for 1112 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.38031241 -410.380665081 -410.380665081 Force two-norm initial, final = 0.323875 3.72908e-10 Force max component initial, final = 0.246956 1.8315e-10 Final line search alpha, max atom move = 1 1.8315e-10 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0158 | 2.0158 | 2.0158 | 0.0 | 86.06 Neigh | 0.059532 | 0.059532 | 0.059532 | 0.0 | 2.54 Comm | 0.055833 | 0.055833 | 0.055833 | 0.0 | 2.38 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.0012169 | 0.0012169 | 0.0012169 | 0.0 | 0.05 Other | | 0.2096 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22792 ave 22792 max 22792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22792 Ave neighs/atom = 196.483 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 : 1524876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524876 -410.37747 -410.37747 -32.737787 -252.8857 141.05404 13.618296 -410.37747 0 1524900 -410.37754 -410.37754 1.2772193 1.7848957 0.22512515 1.8216371 -410.37754 0 1525000 -410.37754 -410.37754 -0.39095484 -1.0167251 1.0749339 -1.2310733 -410.37754 0 1525100 -410.37754 -410.37754 -0.013818767 0.057020231 -0.013423943 -0.085052589 -410.37754 0 1525200 -410.37754 -410.37754 0.12330816 -0.19641879 0.39433902 0.17200426 -410.37754 0 1525250 -410.37754 -410.37754 0.024889051 0.029979277 0.015406882 0.029280994 -410.37754 0 Loop time of 0.751664 on 1 procs for 374 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.37746841 -410.37754394 -410.37754394 Force two-norm initial, final = 0.249717 3.97334e-05 Force max component initial, final = 0.216458 2.56649e-05 Final line search alpha, max atom move = 1 2.56649e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65127 | 0.65127 | 0.65127 | 0.0 | 86.64 Neigh | 0.019902 | 0.019902 | 0.019902 | 0.0 | 2.65 Comm | 0.037257 | 0.037257 | 0.037257 | 0.0 | 4.96 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.05 Other | | 0.04272 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1525250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525250 -410.35193 -410.35193 78.580787 -253.46078 189.20354 299.99961 -410.35193 0 1525300 -410.35247 -410.35247 20.853027 21.340655 34.876089 6.3423379 -410.35247 0 1525400 -410.35249 -410.35249 3.3537315 5.0608663 6.9721256 -1.9717972 -410.35249 0 1525500 -410.35249 -410.35249 1.8264457 2.6751422 3.7367444 -0.93254964 -410.35249 0 1525600 -410.35249 -410.35249 1.1171183 1.5493376 2.0876461 -0.28562878 -410.35249 0 1525700 -410.35249 -410.35249 0.1378695 0.14269853 0.33933311 -0.068423158 -410.35249 0 1525800 -410.35249 -410.35249 -0.031511016 -0.083375006 0.015868086 -0.027026129 -410.35249 0 1525900 -410.35249 -410.35249 -0.018664545 -0.021389292 -0.01972619 -0.014878152 -410.35249 0 1526000 -410.35249 -410.35249 -0.00014241338 -0.00039104627 0.00010732653 -0.00014352039 -410.35249 0 1526005 -410.35249 -410.35249 -0.0030368488 -0.00070475518 -0.010768225 0.0023624336 -410.35249 0 Loop time of 1.55949 on 1 procs for 755 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.351934664 -410.352492019 -410.352492019 Force two-norm initial, final = 0.384583 9.48421e-06 Force max component initial, final = 0.25678 9.21599e-06 Final line search alpha, max atom move = 1 9.21599e-06 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.257 | 1.257 | 1.257 | 0.0 | 80.61 Neigh | 0.11664 | 0.11664 | 0.11664 | 0.0 | 7.48 Comm | 0.04448 | 0.04448 | 0.04448 | 0.0 | 2.85 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.05 Other | | 0.1403 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22660 ave 22660 max 22660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22660 Ave neighs/atom = 195.345 Neighbor list builds = 172 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526005 -410.30935 -410.30935 168.88213 -252.05775 227.17858 531.52555 -410.30935 0 1526100 -410.31073 -410.31073 14.551667 4.2238205 -17.199849 56.631029 -410.31073 0 1526200 -410.31077 -410.31077 5.6332075 1.4990185 -7.3545672 22.755171 -410.31077 0 1526300 -410.31078 -410.31078 4.6312108 2.844384 0.11612318 10.933125 -410.31078 0 1526400 -410.31078 -410.31078 2.3941709 1.5937228 0.47866719 5.1101228 -410.31078 0 1526500 -410.31078 -410.31078 0.44210605 0.267165 -0.0073533319 1.0665065 -410.31078 0 1526600 -410.31078 -410.31078 0.28950193 0.18456522 0.026289485 0.65765109 -410.31078 0 1526700 -410.31078 -410.31078 0.21434068 0.13532245 0.014104242 0.49359534 -410.31078 0 1526800 -410.31078 -410.31078 -0.12222692 -0.060765114 0.049656888 -0.35557253 -410.31078 0 1526900 -410.31078 -410.31078 -0.04254532 -0.020171199 0.020692803 -0.12815756 -410.31078 0 1527000 -410.31078 -410.31078 0.0013495641 0.0015929316 0.0039603217 -0.001504561 -410.31078 0 1527100 -410.31078 -410.31078 -0.00050958742 -0.00035540268 -0.00057799873 -0.00059536086 -410.31078 0 1527176 -410.31078 -410.31078 -1.2001591e-07 -2.1854885e-07 1.2714688e-07 -2.6864576e-07 -410.31078 0 Loop time of 1.76608 on 1 procs for 1171 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.309346064 -410.31077981 -410.31077981 Force two-norm initial, final = 0.560527 2.31272e-09 Force max component initial, final = 0.454979 5.99552e-10 Final line search alpha, max atom move = 1 5.99552e-10 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2864 | 1.2864 | 1.2864 | 0.0 | 72.84 Neigh | 0.29237 | 0.29237 | 0.29237 | 0.0 | 16.55 Comm | 0.05503 | 0.05503 | 0.05503 | 0.0 | 3.12 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.0012071 | 0.0012071 | 0.0012071 | 0.0 | 0.07 Other | | 0.1308 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22652 ave 22652 max 22652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22652 Ave neighs/atom = 195.276 Neighbor list builds = 446 Dangerous builds = 411 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527176 -410.25618 -410.25618 199.83722 -330.65468 252.13174 678.0346 -410.25618 0 1527200 -410.25819 -410.25819 -38.054596 -22.717133 -33.340044 -58.106611 -410.25819 0 1527300 -410.25833 -410.25833 -9.7387335 -4.2938168 4.2387706 -29.161154 -410.25833 0 1527400 -410.25835 -410.25835 -4.7352413 -1.9591188 0.99043028 -13.237035 -410.25835 0 1527500 -410.25836 -410.25836 -4.304919 -2.7840286 -1.2903372 -8.8403911 -410.25836 0 1527600 -410.25836 -410.25836 -2.1800903 -2.5132051 -3.6541102 -0.37295559 -410.25836 0 1527700 -410.25836 -410.25836 -2.3548365 -2.8864521 -4.5640108 0.38595332 -410.25836 0 1527800 -410.25836 -410.25836 -0.75904163 -0.86588968 -1.2873799 -0.1238553 -410.25836 0 1527900 -410.25836 -410.25836 0.46049123 0.62234058 1.0568056 -0.2976725 -410.25836 0 1528000 -410.25836 -410.25836 -0.050716341 -0.038167506 -0.031015509 -0.082966008 -410.25836 0 1528100 -410.25836 -410.25836 0.035592949 0.038259469 0.045765172 0.022754205 -410.25836 0 1528200 -410.25836 -410.25836 0.0079512148 0.0044808281 0.012046955 0.0073258614 -410.25836 0 1528300 -410.25836 -410.25836 0.00010009449 9.8137116e-05 0.00014444823 5.7698108e-05 -410.25836 0 1528358 -410.25836 -410.25836 6.1599705e-05 6.4335102e-06 -1.178094e-05 0.00019014654 -410.25836 0 Loop time of 2.12887 on 1 procs for 1182 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.256176102 -410.258360128 -410.258360128 Force two-norm initial, final = 0.705756 1.63448e-07 Force max component initial, final = 0.580451 1.62755e-07 Final line search alpha, max atom move = 1 1.62755e-07 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5755 | 1.5755 | 1.5755 | 0.0 | 74.01 Neigh | 0.26393 | 0.26393 | 0.26393 | 0.0 | 12.40 Comm | 0.07022 | 0.07022 | 0.07022 | 0.0 | 3.30 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.0013239 | 0.0013239 | 0.0013239 | 0.0 | 0.06 Other | | 0.2176 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22868 ave 22868 max 22868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22868 Ave neighs/atom = 197.138 Neighbor list builds = 431 Dangerous builds = 388 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1528358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528358 -410.30325 -410.30325 -222.66812 -52.091401 -30.799338 -585.11361 -410.30325 0 1528400 -410.30465 -410.30465 83.398693 66.510443 58.638526 125.04711 -410.30465 0 1528500 -410.30474 -410.30474 18.936168 12.476894 13.672518 30.659094 -410.30474 0 1528600 -410.30475 -410.30475 -1.3494866 -1.2775371 -1.3576016 -1.4133211 -410.30475 0 1528700 -410.30475 -410.30475 -0.60207355 -0.29502676 -0.10355546 -1.4076384 -410.30475 0 1528800 -410.30475 -410.30475 0.79130277 0.29834154 -0.11580907 2.1913759 -410.30475 0 1528900 -410.30475 -410.30475 0.37323284 0.10236182 -0.13542457 1.1527613 -410.30475 0 1529000 -410.30475 -410.30475 0.1141409 -0.054439577 -0.22554792 0.62241021 -410.30475 0 1529100 -410.30475 -410.30475 0.053202655 0.055762514 0.049229737 0.054615715 -410.30475 0 1529174 -410.30475 -410.30475 0.054237738 0.10000208 0.056675096 0.0060360375 -410.30475 0 Loop time of 1.3866 on 1 procs for 816 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.303251157 -410.304750628 -410.304750628 Force two-norm initial, final = 0.524431 0.000116657 Force max component initial, final = 0.500971 8.5603e-05 Final line search alpha, max atom move = 1 8.5603e-05 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1407 | 1.1407 | 1.1407 | 0.0 | 82.26 Neigh | 0.11903 | 0.11903 | 0.11903 | 0.0 | 8.58 Comm | 0.03175 | 0.03175 | 0.03175 | 0.0 | 2.29 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.06 Other | | 0.09418 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22880 ave 22880 max 22880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22880 Ave neighs/atom = 197.241 Neighbor list builds = 186 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 : 1529174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529174 -410.24873 -410.24873 216.60809 -336.90141 290.0314 696.69427 -410.24873 0 1529200 -410.25078 -410.25078 -114.02066 -45.032674 -52.055453 -244.97384 -410.25078 0 1529300 -410.25095 -410.25095 -7.8463779 -10.844448 -11.265388 -1.4292974 -410.25095 0 1529400 -410.25095 -410.25095 0.091617893 0.061094643 0.011225614 0.20253342 -410.25095 0 1529500 -410.25095 -410.25095 -0.00538305 -0.015929039 -0.013496767 0.013276657 -410.25095 0 1529600 -410.25095 -410.25095 -0.0037827869 -0.0053357408 -0.0024050965 -0.0036075235 -410.25095 0 1529700 -410.25095 -410.25095 -0.0046689844 0.0014446218 -0.0090600366 -0.0063915384 -410.25095 0 1529800 -410.25095 -410.25095 -0.0016095888 -0.0028003551 -0.0007996518 -0.0012287597 -410.25095 0 1529843 -410.25095 -410.25095 0.008989891 0.0016533178 0.017763821 0.0075525347 -410.25095 0 Loop time of 0.925734 on 1 procs for 669 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.248729554 -410.250947957 -410.250947957 Force two-norm initial, final = 0.731537 1.71118e-05 Force max component initial, final = 0.596396 1.52059e-05 Final line search alpha, max atom move = 1 1.52059e-05 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80183 | 0.80183 | 0.80183 | 0.0 | 86.62 Neigh | 0.025516 | 0.025516 | 0.025516 | 0.0 | 2.76 Comm | 0.021205 | 0.021205 | 0.021205 | 0.0 | 2.29 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.07 Other | | 0.07642 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22840 ave 22840 max 22840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22840 Ave neighs/atom = 196.897 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 : 1529843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529843 -410.19388 -410.19388 249.04159 -281.18662 294.90779 733.40359 -410.19388 0 1529900 -410.19615 -410.19615 -16.940007 3.5719328 -11.09587 -43.296085 -410.19615 0 1530000 -410.19623 -410.19623 0.26342604 0.39107773 -0.81385733 1.2130577 -410.19623 0 1530100 -410.19623 -410.19623 2.6361008 1.1243109 3.6799204 3.1040711 -410.19623 0 1530200 -410.19623 -410.19623 0.059492992 0.057024673 0.059741026 0.061713276 -410.19623 0 1530300 -410.19623 -410.19623 -0.035884651 -0.060734365 -0.0027598306 -0.044159759 -410.19623 0 1530400 -410.19623 -410.19623 -0.029753793 -0.0093262823 -0.055652322 -0.024282774 -410.19623 0 1530500 -410.19623 -410.19623 -0.015181076 -0.035092094 0.0081180653 -0.018569198 -410.19623 0 1530598 -410.19623 -410.19623 -0.0059979536 -0.0050554726 -0.00066905278 -0.012269335 -410.19623 0 Loop time of 0.850395 on 1 procs for 755 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.193883338 -410.19623149 -410.19623149 Force two-norm initial, final = 0.743072 1.14182e-05 Force max component initial, final = 0.627923 1.05039e-05 Final line search alpha, max atom move = 1 1.05039e-05 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73018 | 0.73018 | 0.73018 | 0.0 | 85.86 Neigh | 0.024724 | 0.024724 | 0.024724 | 0.0 | 2.91 Comm | 0.024242 | 0.024242 | 0.024242 | 0.0 | 2.85 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.09 Other | | 0.07038 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22832 ave 22832 max 22832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22832 Ave neighs/atom = 196.828 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 : 1530598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530598 -410.14355 -410.14355 250.86257 -232.32535 275.72533 709.18772 -410.14355 0 1530600 -410.14374 -410.14374 27.226253 49.367271 74.9259 -42.614412 -410.14374 0 1530700 -410.14564 -410.14564 2.3125217 -7.8128113 2.5496131 12.200763 -410.14564 0 1530800 -410.14565 -410.14565 -0.15727909 -0.73025843 0.30958892 -0.051167776 -410.14565 0 1530900 -410.14565 -410.14565 -0.3031344 -0.11878507 -0.40903476 -0.38158337 -410.14565 0 1531000 -410.14565 -410.14565 -0.072597675 0.051115526 -0.25113657 -0.01777198 -410.14565 0 1531100 -410.14565 -410.14565 -0.0062638878 -0.0087222442 -0.0044590183 -0.0056104008 -410.14565 0 1531200 -410.14565 -410.14565 -0.0017378422 -0.0025911203 -0.0010219066 -0.0016004998 -410.14565 0 1531248 -410.14565 -410.14565 -0.0082499341 -0.0034248896 -0.013790385 -0.0075345277 -410.14565 0 Loop time of 0.936183 on 1 procs for 650 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.143550326 -410.145649241 -410.145649241 Force two-norm initial, final = 0.703955 1.47079e-05 Force max component initial, final = 0.607317 1.18102e-05 Final line search alpha, max atom move = 1 1.18102e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79831 | 0.79831 | 0.79831 | 0.0 | 85.27 Neigh | 0.023851 | 0.023851 | 0.023851 | 0.0 | 2.55 Comm | 0.033905 | 0.033905 | 0.033905 | 0.0 | 3.62 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.07 Other | | 0.07929 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22820 ave 22820 max 22820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22820 Ave neighs/atom = 196.724 Neighbor list builds = 47 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 : 1531248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531248 -410.10142 -410.10142 197.8546 -231.29472 195.53285 629.32566 -410.10142 0 1531300 -410.10293 -410.10293 -4.9318782 1.4006158 4.0321507 -20.228401 -410.10293 0 1531400 -410.10297 -410.10297 -0.50420303 4.1195329 -4.1363296 -1.4958124 -410.10297 0 1531500 -410.10297 -410.10297 0.7911111 1.7934454 0.60779694 -0.027909002 -410.10297 0 1531600 -410.10297 -410.10297 0.049653074 0.077817914 0.088153054 -0.017011745 -410.10297 0 1531700 -410.10297 -410.10297 0.018590626 -0.017130541 0.058552951 0.014349466 -410.10297 0 1531800 -410.10297 -410.10297 0.0072823051 0.0032027512 0.018149267 0.0004948972 -410.10297 0 1531900 -410.10297 -410.10297 0.00041629288 -0.0003528156 0.0014441206 0.00015757366 -410.10297 0 1532000 -410.10297 -410.10297 2.0562564e-06 1.3749113e-05 -1.1189473e-05 3.6091286e-06 -410.10297 0 1532100 -410.10297 -410.10297 8.0136492e-09 8.9906336e-09 1.2643305e-08 2.4070095e-09 -410.10297 0 1532162 -410.10297 -410.10297 -3.779172e-09 -7.1404126e-09 -4.4858354e-09 2.8873208e-10 -410.10297 0 Loop time of 1.2748 on 1 procs for 914 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.101422922 -410.102968659 -410.102968659 Force two-norm initial, final = 0.616407 8.22619e-12 Force max component initial, final = 0.539046 6.11835e-12 Final line search alpha, max atom move = 1 6.11835e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0643 | 1.0643 | 1.0643 | 0.0 | 83.49 Neigh | 0.033278 | 0.033278 | 0.033278 | 0.0 | 2.61 Comm | 0.030581 | 0.030581 | 0.030581 | 0.0 | 2.40 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.013147 | 0.013147 | 0.013147 | 0.0 | 1.03 Other | | 0.1333 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22828 ave 22828 max 22828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22828 Ave neighs/atom = 196.793 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 : 1532162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532162 -410.06905 -410.06905 145.1854 -177.53799 123.52495 489.56923 -410.06905 0 1532200 -410.06994 -410.06994 49.376351 87.857246 77.342992 -17.071186 -410.06994 0 1532300 -410.06998 -410.06998 1.8600611 1.4498851 2.5235582 1.6067399 -410.06998 0 1532400 -410.06998 -410.06998 -1.4617332 -2.4337602 0.72086845 -2.6723078 -410.06998 0 1532500 -410.06998 -410.06998 -0.27370121 -0.48579306 -0.45969251 0.12438193 -410.06998 0 1532600 -410.06998 -410.06998 -0.001067184 0.0033678326 0.00097861468 -0.0075479992 -410.06998 0 1532700 -410.06998 -410.06998 -0.0011569247 -0.0024508249 0.00016678282 -0.001186732 -410.06998 0 1532800 -410.06998 -410.06998 -9.5532775e-05 -0.00013997377 -6.3772807e-05 -8.2851753e-05 -410.06998 0 1532900 -410.06998 -410.06998 -0.00023252057 6.0168683e-05 -0.00036425971 -0.00039347068 -410.06998 0 1533000 -410.06998 -410.06998 2.435447e-08 1.5521245e-07 1.5018699e-07 -2.3233603e-07 -410.06998 0 1533100 -410.06998 -410.06998 -6.110098e-09 -1.0090917e-08 -1.7944674e-09 -6.4449093e-09 -410.06998 0 1533200 -410.06998 -410.06998 -1.4074714e-09 9.1748553e-10 -2.1425575e-09 -2.9973423e-09 -410.06998 0 1533201 -410.06998 -410.06998 2.2907904e-09 4.4051745e-09 1.0768262e-09 1.3903706e-09 -410.06998 0 Loop time of 1.2647 on 1 procs for 1039 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.069052069 -410.069978502 -410.069978502 Force two-norm initial, final = 0.472518 4.32005e-12 Force max component initial, final = 0.419413 3.77492e-12 Final line search alpha, max atom move = 1 3.77492e-12 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0886 | 1.0886 | 1.0886 | 0.0 | 86.07 Neigh | 0.019395 | 0.019395 | 0.019395 | 0.0 | 1.53 Comm | 0.045219 | 0.045219 | 0.045219 | 0.0 | 3.58 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.02 Modify | 0.0010595 | 0.0010595 | 0.0010595 | 0.0 | 0.08 Other | | 0.1102 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22836 ave 22836 max 22836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22836 Ave neighs/atom = 196.862 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 : 1533201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533201 -410.04701 -410.04701 86.707601 -123.66675 71.714122 312.07543 -410.04701 0 1533300 -410.04741 -410.04741 1.6822486 1.1142403 0.26815033 3.6643553 -410.04741 0 1533400 -410.04741 -410.04741 -0.23722974 -0.18366005 -0.31880567 -0.20922351 -410.04741 0 1533500 -410.04741 -410.04741 -0.11482475 -1.072019 -0.2243564 0.95190116 -410.04741 0 1533600 -410.04741 -410.04741 -0.001164042 0.0035345532 0.01826553 -0.025292209 -410.04741 0 1533615 -410.04741 -410.04741 -0.020796483 -0.015947266 -0.014814818 -0.031627366 -410.04741 0 Loop time of 0.45985 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 = -410.047014489 -410.047410103 -410.047410103 Force two-norm initial, final = 0.303645 3.31657e-05 Force max component initial, final = 0.26739 2.70973e-05 Final line search alpha, max atom move = 1 2.70973e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39109 | 0.39109 | 0.39109 | 0.0 | 85.05 Neigh | 0.01778 | 0.01778 | 0.01778 | 0.0 | 3.87 Comm | 0.01334 | 0.01334 | 0.01334 | 0.0 | 2.90 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.09 Other | | 0.03713 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22824 ave 22824 max 22824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22824 Ave neighs/atom = 196.759 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 : 1533615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533615 -410.03589 -410.03589 53.0969 -45.313458 39.583309 165.02085 -410.03589 0 1533700 -410.036 -410.036 2.5868343 4.6791093 1.3127424 1.7686511 -410.036 0 1533800 -410.036 -410.036 0.55329584 1.2257859 -0.33825368 0.77235525 -410.036 0 1533900 -410.036 -410.036 1.1144789 2.2828635 1.0253914 0.035181724 -410.036 0 1534000 -410.036 -410.036 0.061176623 0.056261208 0.12662933 0.00063933465 -410.036 0 1534100 -410.036 -410.036 0.020469615 -0.002000878 0.052649769 0.010759954 -410.036 0 1534187 -410.036 -410.036 -0.0028518493 0.00080172366 0.0010403069 -0.010397578 -410.036 0 Loop time of 1.00583 on 1 procs for 572 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.035893719 -410.036000312 -410.036000312 Force two-norm initial, final = 0.155274 1.03401e-05 Force max component initial, final = 0.141403 8.90929e-06 Final line search alpha, max atom move = 1 8.90929e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87884 | 0.87884 | 0.87884 | 0.0 | 87.37 Neigh | 0.010263 | 0.010263 | 0.010263 | 0.0 | 1.02 Comm | 0.022894 | 0.022894 | 0.022894 | 0.0 | 2.28 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.06 Other | | 0.09315 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22828 ave 22828 max 22828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22828 Ave neighs/atom = 196.793 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 : 1534187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534187 -410.03644 -410.03644 18.909748 44.348162 -2.5651907 14.946272 -410.03644 0 1534200 -410.03645 -410.03645 -3.3239021 -2.5717598 -3.9122566 -3.48769 -410.03645 0 1534300 -410.03645 -410.03645 -0.41486767 -0.44180644 -0.16891195 -0.63388464 -410.03645 0 1534400 -410.03645 -410.03645 -0.13734737 0.047401963 -0.075793638 -0.38365043 -410.03645 0 1534500 -410.03645 -410.03645 0.27088489 0.24520218 0.39092707 0.17652544 -410.03645 0 1534600 -410.03645 -410.03645 -0.035040552 -0.0032593866 0.035407239 -0.13726951 -410.03645 0 1534700 -410.03645 -410.03645 0.0014155196 0.00093789036 0.0014755991 0.0018330694 -410.03645 0 1534800 -410.03645 -410.03645 -4.4103031e-06 -2.4575296e-06 -6.8877871e-06 -3.8855926e-06 -410.03645 0 1534900 -410.03645 -410.03645 -5.0109295e-09 -1.2094182e-09 1.3244086e-08 -2.7067456e-08 -410.03645 0 1534968 -410.03645 -410.03645 -1.2053394e-07 -8.3709884e-08 -9.6636164e-08 -1.8125578e-07 -410.03645 0 Loop time of 1.36203 on 1 procs for 781 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.036440463 -410.036450568 -410.036450568 Force two-norm initial, final = 0.0417851 1.90876e-10 Force max component initial, final = 0.0380028 1.55324e-10 Final line search alpha, max atom move = 1 1.55324e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2051 | 1.2051 | 1.2051 | 0.0 | 88.48 Neigh | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.06 Comm | 0.024965 | 0.024965 | 0.024965 | 0.0 | 1.83 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.07 Other | | 0.13 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22808 ave 22808 max 22808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22808 Ave neighs/atom = 196.621 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534968 -410.04858 -410.04858 -4.2405146 140.89143 -36.075691 -117.53729 -410.04858 0 1535000 -410.04867 -410.04867 -0.46332755 2.0372536 1.6676072 -5.0948434 -410.04867 0 1535100 -410.04868 -410.04868 -0.35190771 0.24790392 -0.99264668 -0.31098037 -410.04868 0 1535200 -410.04868 -410.04868 0.023499248 0.018760419 0.020157298 0.031580028 -410.04868 0 1535300 -410.04868 -410.04868 0.0014130727 -0.00077248173 0.0025909992 0.0024207007 -410.04868 0 1535400 -410.04868 -410.04868 4.5412183e-07 1.7993547e-05 6.4148049e-06 -2.3045986e-05 -410.04868 0 1535500 -410.04868 -410.04868 2.0113655e-08 4.36199e-08 -5.0772095e-08 6.7493161e-08 -410.04868 0 1535600 -410.04868 -410.04868 3.3874678e-09 -1.010737e-08 -9.6534587e-10 2.1235119e-08 -410.04868 0 1535626 -410.04868 -410.04868 -1.3715056e-08 -1.4693972e-08 -1.9432865e-08 -7.0183304e-09 -410.04868 0 Loop time of 1.46203 on 1 procs for 658 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.048581246 -410.048678006 -410.048678006 Force two-norm initial, final = 0.165095 2.18513e-11 Force max component initial, final = 0.120734 1.66532e-11 Final line search alpha, max atom move = 1 1.66532e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2178 | 1.2178 | 1.2178 | 0.0 | 83.29 Neigh | 0.06615 | 0.06615 | 0.06615 | 0.0 | 4.52 Comm | 0.074161 | 0.074161 | 0.074161 | 0.0 | 5.07 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.05 Other | | 0.103 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 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 : 1535626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535626 -410.07183 -410.07183 -10.678173 239.88638 -50.767953 -221.15294 -410.07183 0 1535700 -410.07216 -410.07216 -2.090772 -3.1871806 -3.7111607 0.62602525 -410.07216 0 1535800 -410.07216 -410.07216 -0.079213024 -0.063384564 -0.019473943 -0.15478057 -410.07216 0 1535900 -410.07216 -410.07216 -0.0012234241 -0.015862997 0.0026885971 0.009504128 -410.07216 0 1536000 -410.07216 -410.07216 -7.9504784e-06 -1.6687159e-05 3.3723355e-06 -1.0536612e-05 -410.07216 0 1536100 -410.07216 -410.07216 -3.6603856e-09 -8.9154864e-09 -3.7843467e-10 -1.6872357e-09 -410.07216 0 1536200 -410.07216 -410.07216 1.7923455e-08 1.608048e-08 1.5529377e-08 2.2160508e-08 -410.07216 0 1536228 -410.07216 -410.07216 1.5785717e-09 3.5280519e-09 -2.22267e-09 3.4303332e-09 -410.07216 0 Loop time of 0.768656 on 1 procs for 602 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.071834267 -410.072157332 -410.072157332 Force two-norm initial, final = 0.292005 5.17146e-12 Force max component initial, final = 0.205564 3.02274e-12 Final line search alpha, max atom move = 1 3.02274e-12 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67887 | 0.67887 | 0.67887 | 0.0 | 88.32 Neigh | 0.0082626 | 0.0082626 | 0.0082626 | 0.0 | 1.07 Comm | 0.019583 | 0.019583 | 0.019583 | 0.0 | 2.55 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.08 Other | | 0.06116 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22820 ave 22820 max 22820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22820 Ave neighs/atom = 196.724 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 : 1536228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536228 -410.10535 -410.10535 -9.2641502 338.51778 -60.912193 -305.39804 -410.10535 0 1536300 -410.10598 -410.10598 11.429805 24.760931 -7.0294004 16.557885 -410.10598 0 1536400 -410.10598 -410.10598 0.35844345 0.89985942 -0.27419898 0.4496699 -410.10598 0 1536500 -410.10598 -410.10598 -0.17469128 -0.23874766 -0.20673687 -0.078589322 -410.10598 0 1536600 -410.10598 -410.10598 0.00023988931 0.0040096579 -0.0014500004 -0.0018399896 -410.10598 0 1536700 -410.10598 -410.10598 9.8042973e-05 0.00029095274 9.1855454e-05 -8.8679275e-05 -410.10598 0 1536800 -410.10598 -410.10598 5.5018197e-08 -4.5904488e-07 5.3434709e-07 8.9752388e-08 -410.10598 0 1536900 -410.10598 -410.10598 -2.3897997e-09 8.6040065e-09 -1.3098841e-08 -2.6745646e-09 -410.10598 0 1536930 -410.10598 -410.10598 -6.0594333e-09 3.2131007e-09 -1.3157307e-08 -8.2340933e-09 -410.10598 0 Loop time of 1.02238 on 1 procs for 702 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.10535048 -410.105984861 -410.105984861 Force two-norm initial, final = 0.406827 1.41212e-11 Force max component initial, final = 0.290077 1.12752e-11 Final line search alpha, max atom move = 1 1.12752e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90385 | 0.90385 | 0.90385 | 0.0 | 88.41 Neigh | 0.021211 | 0.021211 | 0.021211 | 0.0 | 2.07 Comm | 0.024009 | 0.024009 | 0.024009 | 0.0 | 2.35 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.08 Other | | 0.07238 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22816 ave 22816 max 22816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22816 Ave neighs/atom = 196.69 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 : 1536930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536930 -410.14732 -410.14732 -68.459074 355.13575 -128.88475 -431.62822 -410.14732 0 1537000 -410.14844 -410.14844 -0.70576219 4.7559116 -0.56158572 -6.3116125 -410.14844 0 1537100 -410.14845 -410.14845 2.1662458 3.9701961 0.69659685 1.8319445 -410.14845 0 1537200 -410.14845 -410.14845 -0.0027931315 0.11847036 -0.2567648 0.12991504 -410.14845 0 1537300 -410.14845 -410.14845 0.011266456 -0.047554856 0.044052882 0.037301344 -410.14845 0 1537400 -410.14845 -410.14845 0.00013014477 0.0022795479 -0.0023350455 0.00044593195 -410.14845 0 1537500 -410.14845 -410.14845 8.5416801e-07 -7.3071693e-06 1.1534281e-05 -1.6646074e-06 -410.14845 0 1537600 -410.14845 -410.14845 4.4824655e-09 1.0028271e-08 3.0111282e-09 4.0799737e-10 -410.14845 0 1537700 -410.14845 -410.14845 -1.5891085e-09 -2.7023767e-09 -1.3854393e-09 -6.7950953e-10 -410.14845 0 1537763 -410.14845 -410.14845 -5.9623797e-10 -1.2922017e-09 -4.4068688e-10 -5.5825353e-11 -410.14845 0 Loop time of 1.03726 on 1 procs for 833 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.147320972 -410.148452333 -410.148452333 Force two-norm initial, final = 0.508588 1.77947e-12 Force max component initial, final = 0.369854 1.1069e-12 Final line search alpha, max atom move = 1 1.1069e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88542 | 0.88542 | 0.88542 | 0.0 | 85.36 Neigh | 0.028028 | 0.028028 | 0.028028 | 0.0 | 2.70 Comm | 0.027692 | 0.027692 | 0.027692 | 0.0 | 2.67 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.09 Other | | 0.09505 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22824 ave 22824 max 22824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22824 Ave neighs/atom = 196.759 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 : 1537763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537763 -410.19505 -410.19505 -153.01908 298.75022 -220.63909 -537.16838 -410.19505 0 1537800 -410.19663 -410.19663 -3.989036 -4.9076859 -0.80096557 -6.2584566 -410.19663 0 1537900 -410.19668 -410.19668 -0.9340338 -1.2776704 -1.1276583 -0.39677264 -410.19668 0 1538000 -410.19668 -410.19668 -0.36254164 1.299715 -1.3154038 -1.0719361 -410.19668 0 1538100 -410.19668 -410.19668 -0.014417724 -0.047189282 -0.0044498397 0.0083859493 -410.19668 0 1538200 -410.19668 -410.19668 -0.007992767 -0.0049525783 -0.0027110568 -0.016314666 -410.19668 0 1538300 -410.19668 -410.19668 0.00013788937 0.00021720506 4.3539551e-05 0.0001529235 -410.19668 0 1538400 -410.19668 -410.19668 -1.5392579e-07 -1.0622655e-06 -4.0132847e-07 1.0018165e-06 -410.19668 0 Loop time of 0.931957 on 1 procs for 637 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.195046445 -410.196679951 -410.196679951 Force two-norm initial, final = 0.580823 1.30889e-09 Force max component initial, final = 0.460254 9.09801e-10 Final line search alpha, max atom move = 1 9.09801e-10 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79434 | 0.79434 | 0.79434 | 0.0 | 85.23 Neigh | 0.030498 | 0.030498 | 0.030498 | 0.0 | 3.27 Comm | 0.021579 | 0.021579 | 0.021579 | 0.0 | 2.32 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.07 Other | | 0.08471 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22832 ave 22832 max 22832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22832 Ave neighs/atom = 196.828 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 : 1538400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538400 -410.24499 -410.24499 -180.64113 289.5865 -231.95241 -599.55749 -410.24499 0 1538500 -410.24693 -410.24693 -5.6594173 -2.6126215 -3.124665 -11.240966 -410.24693 0 1538600 -410.24693 -410.24693 -0.39874835 -1.3256938 -2.556337 2.6857857 -410.24693 0 1538700 -410.24693 -410.24693 0.0062913986 0.075043415 -0.011717401 -0.044451818 -410.24693 0 1538800 -410.24693 -410.24693 -0.050465327 -0.030039664 -0.068009911 -0.053346407 -410.24693 0 1538900 -410.24693 -410.24693 -0.019685297 -0.016247639 -0.012392564 -0.030415687 -410.24693 0 1539000 -410.24693 -410.24693 0.0039904735 0.0058667523 -0.0010649292 0.0071695973 -410.24693 0 1539100 -410.24693 -410.24693 -0.0016756915 -0.0025880016 -0.0007830252 -0.0016560478 -410.24693 0 1539200 -410.24693 -410.24693 -7.8427378e-08 -8.0811098e-08 -7.8701922e-08 -7.5769115e-08 -410.24693 0 1539300 -410.24693 -410.24693 -1.363917e-08 -6.6140587e-09 -1.2077603e-08 -2.2225848e-08 -410.24693 0 1539400 -410.24693 -410.24693 2.8643385e-09 3.9466846e-09 3.3865953e-09 1.2597356e-09 -410.24693 0 1539478 -410.24693 -410.24693 1.1669007e-09 3.2933458e-10 1.5271216e-09 1.644246e-09 -410.24693 0 Loop time of 2.16261 on 1 procs for 1078 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.244985695 -410.246931623 -410.246931623 Force two-norm initial, final = 0.626527 2.166e-12 Force max component initial, final = 0.513636 1.40875e-12 Final line search alpha, max atom move = 1 1.40875e-12 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.868 | 1.868 | 1.868 | 0.0 | 86.38 Neigh | 0.032141 | 0.032141 | 0.032141 | 0.0 | 1.49 Comm | 0.072987 | 0.072987 | 0.072987 | 0.0 | 3.37 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.01 Modify | 0.0013154 | 0.0013154 | 0.0013154 | 0.0 | 0.06 Other | | 0.1879 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22856 ave 22856 max 22856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22856 Ave neighs/atom = 197.034 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1539478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539478 -410.29375 -410.29375 -181.24222 286.03885 -227.45725 -602.30828 -410.29375 0 1539500 -410.29549 -410.29549 -4.7351949 26.17784 -28.577409 -11.806015 -410.29549 0 1539600 -410.29566 -410.29566 -1.6113143 -2.359434 -0.52329427 -1.9512148 -410.29566 0 1539700 -410.29566 -410.29566 1.1063372 2.2711606 1.0900712 -0.042220173 -410.29566 0 1539800 -410.29567 -410.29567 0.044485942 -0.13168283 0.54733819 -0.28219753 -410.29567 0 1539900 -410.29567 -410.29567 -0.13997871 -0.21056096 -0.194668 -0.01470717 -410.29567 0 1540000 -410.29567 -410.29567 0.00021145579 -0.0031410389 0.0015065816 0.0022688246 -410.29567 0 1540100 -410.29567 -410.29567 -0.00023759953 -0.00017965485 -0.00035870307 -0.00017444067 -410.29567 0 1540139 -410.29567 -410.29567 9.3604009e-06 1.021878e-05 1.3797239e-05 4.0651841e-06 -410.29567 0 Loop time of 1.10798 on 1 procs for 661 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.293752469 -410.2956651 -410.2956651 Force two-norm initial, final = 0.624967 2.51893e-08 Force max component initial, final = 0.515905 1.1818e-08 Final line search alpha, max atom move = 1 1.1818e-08 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93615 | 0.93615 | 0.93615 | 0.0 | 84.49 Neigh | 0.047475 | 0.047475 | 0.047475 | 0.0 | 4.28 Comm | 0.027309 | 0.027309 | 0.027309 | 0.0 | 2.46 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.07 Other | | 0.09609 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22649 ave 22649 max 22649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22649 Ave neighs/atom = 195.25 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 : 1540139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540139 -410.33658 -410.33658 -149.58856 277.36822 -216.59136 -509.54254 -410.33658 0 1540200 -410.33795 -410.33795 39.659728 43.050175 66.032729 9.8962809 -410.33795 0 1540300 -410.33799 -410.33799 8.7859123 10.268703 15.133592 0.95544285 -410.33799 0 1540400 -410.338 -410.338 3.0653173 4.576857 7.4740138 -2.854919 -410.338 0 1540500 -410.338 -410.338 -1.4417888 -1.6905943 -2.4289817 -0.20579036 -410.338 0 1540600 -410.338 -410.338 -1.1275167 -1.4027245 -2.1032531 0.12342751 -410.338 0 1540700 -410.338 -410.338 -0.39144504 -0.47105991 -0.6934029 -0.009872311 -410.338 0 1540800 -410.338 -410.338 -0.44586352 -0.59192511 -0.92547726 0.17981181 -410.338 0 1540900 -410.338 -410.338 -0.26596592 -0.29761105 -0.418428 -0.081858727 -410.338 0 1541000 -410.338 -410.338 -0.34855708 -0.29399389 -0.31433488 -0.43734248 -410.338 0 1541100 -410.338 -410.338 0.051654616 0.063743566 0.021534064 0.069686218 -410.338 0 1541200 -410.338 -410.338 -0.032325779 0.027609273 -0.070571856 -0.054014753 -410.338 0 1541300 -410.338 -410.338 -0.00050159909 0.00085497146 -0.0013505961 -0.0010091726 -410.338 0 1541400 -410.338 -410.338 -0.0002422429 0.00021679888 -0.00043373806 -0.00050978953 -410.338 0 1541500 -410.338 -410.338 -3.3395173e-05 -1.1899312e-05 -7.6452014e-05 -1.1834193e-05 -410.338 0 1541600 -410.338 -410.338 4.7386872e-08 5.386449e-07 1.5137407e-07 -5.4785836e-07 -410.338 0 1541667 -410.338 -410.338 -1.5635139e-07 -1.4607541e-07 -1.3197028e-07 -1.9100848e-07 -410.338 0 Loop time of 3.28323 on 1 procs for 1528 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.336579892 -410.338003124 -410.338003124 Force two-norm initial, final = 0.548754 2.35419e-10 Force max component initial, final = 0.436375 1.63601e-10 Final line search alpha, max atom move = 1 1.63601e-10 Iterations, force evaluations = 1528 3056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.591 | 2.591 | 2.591 | 0.0 | 78.92 Neigh | 0.31738 | 0.31738 | 0.31738 | 0.0 | 9.67 Comm | 0.15846 | 0.15846 | 0.15846 | 0.0 | 4.83 Output | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.01 Modify | 0.0019417 | 0.0019417 | 0.0019417 | 0.0 | 0.06 Other | | 0.2141 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22652 ave 22652 max 22652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22652 Ave neighs/atom = 195.276 Neighbor list builds = 359 Dangerous builds = 320 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541667 -410.36784 -410.36784 -100.32082 228.01084 -196.16551 -332.8078 -410.36784 0 1541700 -410.3685 -410.3685 33.389778 43.172615 46.390137 10.606581 -410.3685 0 1541800 -410.36854 -410.36854 2.8935643 6.4814058 12.439058 -10.239771 -410.36854 0 1541900 -410.36855 -410.36855 2.1939246 3.27796 5.8033053 -2.4994915 -410.36855 0 1542000 -410.36855 -410.36855 0.9322429 1.1765656 1.8791013 -0.25893827 -410.36855 0 1542100 -410.36855 -410.36855 -1.0022878 -0.60019123 -0.13638825 -2.270284 -410.36855 0 1542200 -410.36855 -410.36855 -0.9867833 -0.65927534 -0.32936751 -1.971707 -410.36855 0 1542300 -410.36855 -410.36855 -0.22178127 -0.12542278 -0.01047785 -0.52944318 -410.36855 0 1542400 -410.36855 -410.36855 1.2533153 0.75211022 0.17586681 2.8319689 -410.36855 0 1542500 -410.36855 -410.36855 0.092371483 0.2901049 0.67188576 -0.6848762 -410.36855 0 1542600 -410.36855 -410.36855 -0.0028228687 -0.03144128 -0.082828047 0.10580072 -410.36855 0 1542700 -410.36855 -410.36855 -0.0016128614 0.0046672575 -0.0065530279 -0.0029528137 -410.36855 0 1542800 -410.36855 -410.36855 0.0028297263 0.013149767 -0.0090472672 0.0043866785 -410.36855 0 1542900 -410.36855 -410.36855 -0.0010573257 -0.0063258769 0.00029026895 0.0028636309 -410.36855 0 1542940 -410.36855 -410.36855 0.00013639118 -0.001643484 0.00064493743 0.0014077201 -410.36855 0 Loop time of 2.25921 on 1 procs for 1273 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.367838735 -410.368547909 -410.368547909 Force two-norm initial, final = 0.397283 2.05354e-06 Force max component initial, final = 0.284986 1.40693e-06 Final line search alpha, max atom move = 1 1.40693e-06 Iterations, force evaluations = 1273 2546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8505 | 1.8505 | 1.8505 | 0.0 | 81.91 Neigh | 0.13365 | 0.13365 | 0.13365 | 0.0 | 5.92 Comm | 0.069932 | 0.069932 | 0.069932 | 0.0 | 3.10 Output | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.02 Modify | 0.0015633 | 0.0015633 | 0.0015633 | 0.0 | 0.07 Other | | 0.2032 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22664 ave 22664 max 22664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22664 Ave neighs/atom = 195.379 Neighbor list builds = 210 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542940 -410.38128 -410.38128 -37.134508 194.63912 -164.60892 -141.43372 -410.38128 0 1543000 -410.38142 -410.38142 -6.1339989 1.6346842 -21.621995 1.5853137 -410.38142 0 1543100 -410.38143 -410.38143 -4.3433356 -2.4879383 -1.6309626 -8.9111058 -410.38143 0 1543200 -410.38143 -410.38143 -0.76801492 -0.38219667 -0.20548737 -1.7163607 -410.38143 0 1543300 -410.38143 -410.38143 -0.38526684 -0.065930107 0.12133577 -1.2112062 -410.38143 0 1543400 -410.38143 -410.38143 0.42208974 1.3153252 0.39328992 -0.44234596 -410.38143 0 1543500 -410.38143 -410.38143 -0.042048876 -0.023712419 -0.06452154 -0.03791267 -410.38143 0 1543600 -410.38143 -410.38143 -0.017308091 -0.017623586 0.004253753 -0.038554441 -410.38143 0 1543700 -410.38143 -410.38143 0.041385483 0.098470322 -0.034985423 0.060671551 -410.38143 0 1543800 -410.38143 -410.38143 -7.496698e-05 -0.0016803925 0.0016243368 -0.00016884521 -410.38143 0 1543810 -410.38143 -410.38143 -0.0035637075 0.0065763044 -0.021528043 0.0042606165 -410.38143 0 Loop time of 1.54706 on 1 procs for 870 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.381277489 -410.381426937 -410.381426937 Force two-norm initial, final = 0.253579 2.00632e-05 Force max component initial, final = 0.16666 1.84352e-05 Final line search alpha, max atom move = 1 1.84352e-05 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2866 | 1.2866 | 1.2866 | 0.0 | 83.17 Neigh | 0.042409 | 0.042409 | 0.042409 | 0.0 | 2.74 Comm | 0.061577 | 0.061577 | 0.061577 | 0.0 | 3.98 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.02 Modify | 0.00098634 | 0.00098634 | 0.00098634 | 0.0 | 0.06 Other | | 0.1552 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22752 ave 22752 max 22752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22752 Ave neighs/atom = 196.138 Neighbor list builds = 69 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 : 1543810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543810 -410.37211 -410.37211 2.8365582 94.490706 -134.55203 48.571 -410.37211 0 1543900 -410.37217 -410.37217 1.5001819 1.0476832 1.5973772 1.8554853 -410.37217 0 1544000 -410.37217 -410.37217 0.56697187 0.96449073 0.046229111 0.69019577 -410.37217 0 1544100 -410.37217 -410.37217 0.15968435 0.11774 0.23869405 0.122619 -410.37217 0 1544200 -410.37217 -410.37217 -0.062204201 -0.12836025 -0.044367097 -0.013885253 -410.37217 0 1544300 -410.37217 -410.37217 -0.016220764 -0.015364522 0.0026963953 -0.035994164 -410.37217 0 1544400 -410.37217 -410.37217 -0.0082823685 0.0096923248 -0.02051029 -0.01402914 -410.37217 0 1544500 -410.37217 -410.37217 -0.0015898862 -0.0020292148 -0.0020204656 -0.00071997823 -410.37217 0 1544600 -410.37217 -410.37217 -1.2299346e-05 2.332961e-05 2.6557967e-05 -8.6785614e-05 -410.37217 0 1544700 -410.37217 -410.37217 1.1520757e-08 -3.9171404e-07 3.884775e-07 3.779881e-08 -410.37217 0 1544800 -410.37217 -410.37217 6.4138107e-08 6.2406657e-08 7.0578967e-08 5.9428697e-08 -410.37217 0 1544900 -410.37217 -410.37217 -2.8117703e-09 1.1975233e-08 3.0780997e-08 -5.1191541e-08 -410.37217 0 1544974 -410.37217 -410.37217 -2.8931655e-10 -1.46623e-08 8.0236896e-09 5.7706603e-09 -410.37217 0 Loop time of 1.58007 on 1 procs for 1164 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.372111005 -410.37217091 -410.37217091 Force two-norm initial, final = 0.150435 1.52307e-11 Force max component initial, final = 0.115208 1.25535e-11 Final line search alpha, max atom move = 1 1.25535e-11 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3767 | 1.3767 | 1.3767 | 0.0 | 87.13 Neigh | 0.0056207 | 0.0056207 | 0.0056207 | 0.0 | 0.36 Comm | 0.040448 | 0.040448 | 0.040448 | 0.0 | 2.56 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.02 Modify | 0.0013947 | 0.0013947 | 0.0013947 | 0.0 | 0.09 Other | | 0.1556 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 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 : 1544974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544974 -410.33951 -410.33951 58.598781 -8.7200713 -100.3227 284.83911 -410.33951 0 1545000 -410.34009 -410.34009 0.057026205 0.87946545 1.2576879 -1.9660748 -410.34009 0 1545100 -410.34012 -410.34012 -1.5118062 0.18725968 -2.4656119 -2.2570664 -410.34012 0 1545200 -410.34012 -410.34012 -0.58753729 -0.70776328 -0.37246605 -0.68238253 -410.34012 0 1545300 -410.34012 -410.34012 -0.3584076 -0.27778473 -0.31074146 -0.4866966 -410.34012 0 1545400 -410.34012 -410.34012 0.052358237 -0.12742302 -0.12675493 0.41125265 -410.34012 0 1545500 -410.34012 -410.34012 -0.0064759725 0.026661582 -0.012941938 -0.033147561 -410.34012 0 1545600 -410.34012 -410.34012 -0.0002659468 -4.9847526e-05 0.0011161365 -0.0018641294 -410.34012 0 1545638 -410.34012 -410.34012 -4.5918355e-05 -0.00012587768 -5.9474064e-05 4.7596683e-05 -410.34012 0 Loop time of 0.829982 on 1 procs for 664 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 = -410.339512018 -410.340122576 -410.340122576 Force two-norm initial, final = 0.278613 3.49057e-07 Force max component initial, final = 0.24389 1.07789e-07 Final line search alpha, max atom move = 1 1.07789e-07 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71632 | 0.71632 | 0.71632 | 0.0 | 86.31 Neigh | 0.018481 | 0.018481 | 0.018481 | 0.0 | 2.23 Comm | 0.023344 | 0.023344 | 0.023344 | 0.0 | 2.81 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.08 Other | | 0.07098 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545638 -410.28772 -410.28772 107.89152 -120.11956 -83.495999 527.29012 -410.28772 0 1545700 -410.28941 -410.28941 3.2901913 23.55816 -13.772696 0.085109289 -410.28941 0 1545800 -410.28942 -410.28942 -2.2795409 -3.6087981 -3.8319828 0.60215823 -410.28942 0 1545900 -410.28942 -410.28942 0.24701979 1.0438879 -0.016837596 -0.28599088 -410.28942 0 1546000 -410.28942 -410.28942 -0.0025272791 -0.007513206 0.0060654217 -0.0061340529 -410.28942 0 1546100 -410.28942 -410.28942 0.00037083518 0.0024751672 -0.00058108428 -0.00078157741 -410.28942 0 1546200 -410.28942 -410.28942 0.0002574288 8.6307009e-05 0.00059312532 9.2854077e-05 -410.28942 0 1546300 -410.28942 -410.28942 4.3198845e-06 -5.472941e-06 7.7209042e-06 1.071169e-05 -410.28942 0 1546400 -410.28942 -410.28942 -1.0574947e-07 -3.1512167e-07 -1.8825903e-07 1.8613229e-07 -410.28942 0 1546445 -410.28942 -410.28942 6.9773723e-09 4.6928874e-09 6.8933748e-09 9.3458548e-09 -410.28942 0 Loop time of 1.05056 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 = -410.28772454 -410.289424941 -410.289424941 Force two-norm initial, final = 0.498371 1.29877e-11 Force max component initial, final = 0.451506 8.00149e-12 Final line search alpha, max atom move = 1 8.00149e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90547 | 0.90547 | 0.90547 | 0.0 | 86.19 Neigh | 0.022285 | 0.022285 | 0.022285 | 0.0 | 2.12 Comm | 0.030191 | 0.030191 | 0.030191 | 0.0 | 2.87 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.02 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.09 Other | | 0.09148 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22792 ave 22792 max 22792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22792 Ave neighs/atom = 196.483 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 : 1546445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546445 -410.22188 -410.22188 160.07642 -202.9618 -53.026093 736.21714 -410.22188 0 1546500 -410.22481 -410.22481 -6.5382006 -6.8663744 1.0596517 -13.807879 -410.22481 0 1546600 -410.22487 -410.22487 -0.050218337 0.086109085 0.13159382 -0.36835792 -410.22487 0 1546700 -410.22488 -410.22488 0.62976135 0.72754611 1.0957471 0.06599087 -410.22488 0 1546800 -410.22488 -410.22488 0.02927753 0.011620921 0.024230713 0.051980956 -410.22488 0 1546900 -410.22488 -410.22488 -0.072039436 -0.026227214 -0.029234859 -0.16065624 -410.22488 0 1547000 -410.22488 -410.22488 0.0012513006 0.0018279249 0.00096307731 0.00096289973 -410.22488 0 1547100 -410.22488 -410.22488 1.2429508e-06 2.0325743e-05 -1.1426141e-05 -5.1707496e-06 -410.22488 0 1547200 -410.22488 -410.22488 -4.1781874e-09 1.9508501e-08 5.7355074e-09 -3.7778571e-08 -410.22488 0 1547248 -410.22488 -410.22488 3.3157688e-10 1.0196071e-09 8.1095354e-10 -8.3583001e-10 -410.22488 0 Loop time of 1.03732 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 = -410.22188296 -410.224875185 -410.224875185 Force two-norm initial, final = 0.692558 5.09325e-12 Force max component initial, final = 0.63047 1.42996e-12 Final line search alpha, max atom move = 1 1.42996e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88974 | 0.88974 | 0.88974 | 0.0 | 85.77 Neigh | 0.027135 | 0.027135 | 0.027135 | 0.0 | 2.62 Comm | 0.029212 | 0.029212 | 0.029212 | 0.0 | 2.82 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.02 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.09 Other | | 0.09011 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22772 ave 22772 max 22772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22772 Ave neighs/atom = 196.31 Neighbor list builds = 47 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 : 1547248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547248 -410.14839 -410.14839 221.16998 -207.68986 -17.972282 889.17209 -410.14839 0 1547300 -410.15233 -410.15233 -57.846482 -126.37966 -43.987138 -3.1726438 -410.15233 0 1547400 -410.15242 -410.15242 0.0264898 -9.1613322 -7.6196916 16.860493 -410.15242 0 1547500 -410.15243 -410.15243 0.68712088 0.73093176 0.61022795 0.72020293 -410.15243 0 1547600 -410.15243 -410.15243 0.11247885 0.41536349 0.13881855 -0.21674548 -410.15243 0 1547700 -410.15243 -410.15243 0.023103146 -0.01161415 0.031236263 0.049687324 -410.15243 0 1547800 -410.15243 -410.15243 0.00050103447 0.00065214328 0.000577355 0.00027360514 -410.15243 0 1547900 -410.15243 -410.15243 3.4574225e-05 0.00010781339 -2.7676485e-05 2.3585773e-05 -410.15243 0 1548000 -410.15243 -410.15243 1.4997191e-07 1.3289742e-06 -8.9317364e-07 1.411514e-08 -410.15243 0 1548100 -410.15243 -410.15243 -1.0990246e-08 -1.1890368e-08 -6.9190069e-09 -1.4161364e-08 -410.15243 0 1548140 -410.15243 -410.15243 -1.0084645e-09 -8.8210912e-10 4.0757692e-11 -2.1840422e-09 -410.15243 0 Loop time of 1.17212 on 1 procs for 892 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 = -410.148388061 -410.152426166 -410.152426166 Force two-norm initial, final = 0.824088 2.65818e-12 Force max component initial, final = 0.761578 1.87031e-12 Final line search alpha, max atom move = 1 1.87031e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99453 | 0.99453 | 0.99453 | 0.0 | 84.85 Neigh | 0.036735 | 0.036735 | 0.036735 | 0.0 | 3.13 Comm | 0.039953 | 0.039953 | 0.039953 | 0.0 | 3.41 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.00097489 | 0.00097489 | 0.00097489 | 0.0 | 0.08 Other | | 0.09972 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22756 ave 22756 max 22756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22756 Ave neighs/atom = 196.172 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1548140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548140 -410.07276 -410.07276 205.42306 -309.99156 -25.168395 951.42915 -410.07276 0 1548200 -410.07695 -410.07695 -29.458915 -50.750128 -74.673498 37.046881 -410.07695 0 1548300 -410.0771 -410.0771 4.9402757 -5.4003653 -2.7495551 22.970747 -410.0771 0 1548400 -410.07711 -410.07711 2.2569347 1.6624821 1.7819199 3.3264021 -410.07711 0 1548500 -410.07711 -410.07711 0.31006754 0.38598961 0.15846494 0.38574808 -410.07711 0 1548600 -410.07711 -410.07711 0.0049349143 0.0013033949 0.006214544 0.0072868041 -410.07711 0 1548700 -410.07711 -410.07711 0.000322022 0.00065877262 -1.381414e-05 0.00032110754 -410.07711 0 1548800 -410.07711 -410.07711 1.5115691e-05 -3.1205625e-05 6.3227014e-05 1.3325685e-05 -410.07711 0 1548900 -410.07711 -410.07711 -1.2138397e-07 -1.0304949e-07 -1.2358672e-07 -1.3751569e-07 -410.07711 0 1549000 -410.07711 -410.07711 -7.1643896e-11 -4.5738538e-09 4.3891499e-10 3.9200071e-09 -410.07711 0 1549093 -410.07711 -410.07711 6.226788e-10 2.5913186e-09 -2.8759783e-09 2.1526961e-09 -410.07711 0 Loop time of 1.43295 on 1 procs for 953 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.07275986 -410.077110152 -410.077110152 Force two-norm initial, final = 0.898556 4.28242e-12 Force max component initial, final = 0.815075 2.46415e-12 Final line search alpha, max atom move = 1 2.46415e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0943 | 1.0943 | 1.0943 | 0.0 | 76.37 Neigh | 0.14655 | 0.14655 | 0.14655 | 0.0 | 10.23 Comm | 0.071542 | 0.071542 | 0.071542 | 0.0 | 4.99 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 0.07 Other | | 0.1193 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22780 ave 22780 max 22780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22780 Ave neighs/atom = 196.379 Neighbor list builds = 259 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1549093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549093 -409.99855 -409.99855 203.62626 -326.34779 -17.153555 954.38013 -409.99855 0 1549100 -410.0017 -410.0017 -9.8216287 -75.156827 25.228097 20.463844 -410.0017 0 1549200 -410.00271 -410.00271 -18.218961 -22.74745 -3.0787503 -28.830684 -410.00271 0 1549300 -410.00271 -410.00271 -0.33594285 -0.90406327 -0.1665611 0.062795824 -410.00271 0 1549400 -410.00271 -410.00271 -0.073667352 0.10576857 -0.25248534 -0.074285294 -410.00271 0 1549500 -410.00271 -410.00271 -0.011660186 -0.013803806 -0.019416184 -0.0017605682 -410.00271 0 1549600 -410.00271 -410.00271 -0.0023253029 -0.0062537302 -0.0018432559 0.0011210774 -410.00271 0 1549700 -410.00271 -410.00271 0.00016046244 0.00038070503 0.00018905416 -8.8371889e-05 -410.00271 0 1549800 -410.00271 -410.00271 3.6090285e-07 1.432458e-06 -3.5419588e-07 4.4464616e-09 -410.00271 0 1549900 -410.00271 -410.00271 4.7485779e-09 2.9449398e-08 -2.3088391e-08 7.8847272e-09 -410.00271 0 1550000 -410.00271 -410.00271 4.0047931e-10 9.582959e-11 7.0042302e-10 4.0518533e-10 -410.00271 0 1550069 -410.00271 -410.00271 -1.6637647e-09 2.1198593e-10 -3.6513649e-09 -1.551915e-09 -410.00271 0 Loop time of 1.30681 on 1 procs for 976 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.998546213 -410.00271348 -410.00271348 Force two-norm initial, final = 0.903582 3.65605e-12 Force max component initial, final = 0.817769 3.12914e-12 Final line search alpha, max atom move = 1 3.12914e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0915 | 1.0915 | 1.0915 | 0.0 | 83.53 Neigh | 0.035542 | 0.035542 | 0.035542 | 0.0 | 2.72 Comm | 0.066398 | 0.066398 | 0.066398 | 0.0 | 5.08 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.02 Modify | 0.0011103 | 0.0011103 | 0.0011103 | 0.0 | 0.08 Other | | 0.112 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22996 ave 22996 max 22996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22996 Ave neighs/atom = 198.241 Neighbor list builds = 66 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1550069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550069 -409.92947 -409.92947 148.01405 -370.30233 -47.373347 861.71782 -409.92947 0 1550100 -409.93269 -409.93269 44.383487 132.33879 36.979811 -36.168139 -409.93269 0 1550200 -409.93288 -409.93288 -1.1553988 -5.0994336 0.27814495 1.3550922 -409.93288 0 1550300 -409.93288 -409.93288 1.7281315 4.5842903 -0.81875033 1.4188545 -409.93288 0 1550400 -409.93288 -409.93288 0.16934524 0.40767357 -0.10294451 0.20330666 -409.93288 0 1550500 -409.93288 -409.93288 0.14416747 0.20756182 0.054576569 0.17036403 -409.93288 0 1550600 -409.93288 -409.93288 0.0011771754 0.0045469559 -0.0015579363 0.00054250662 -409.93288 0 1550700 -409.93288 -409.93288 0.00020759499 0.00064816153 -0.00034467742 0.00031930084 -409.93288 0 1550767 -409.93288 -409.93288 -2.0846375e-05 -2.7991481e-05 4.1211129e-06 -3.8668758e-05 -409.93288 0 Loop time of 0.914536 on 1 procs for 698 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.929469106 -409.932878927 -409.932878927 Force two-norm initial, final = 0.839932 4.31426e-08 Force max component initial, final = 0.738518 3.31333e-08 Final line search alpha, max atom move = 1 3.31333e-08 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76438 | 0.76438 | 0.76438 | 0.0 | 83.58 Neigh | 0.046376 | 0.046376 | 0.046376 | 0.0 | 5.07 Comm | 0.026685 | 0.026685 | 0.026685 | 0.0 | 2.92 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.08 Other | | 0.07619 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22996 ave 22996 max 22996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22996 Ave neighs/atom = 198.241 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 : 1550767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550767 -409.8677 -409.8677 109.16525 -351.72379 -61.053087 740.27264 -409.8677 0 1550800 -409.8702 -409.8702 -1.6603813 -10.321855 23.938858 -18.598147 -409.8702 0 1550900 -409.87029 -409.87029 -1.8995295 -3.7833216 0.30948665 -2.2247535 -409.87029 0 1551000 -409.8703 -409.8703 -0.3016447 -0.48037507 -0.46734971 0.042790668 -409.8703 0 1551100 -409.8703 -409.8703 0.40685175 0.50003064 0.27799436 0.44253025 -409.8703 0 1551200 -409.8703 -409.8703 -0.03865825 -0.07512347 -0.12263372 0.081782441 -409.8703 0 1551300 -409.8703 -409.8703 0.0013271531 0.00035706911 -0.00020378728 0.0038281775 -409.8703 0 1551400 -409.8703 -409.8703 0.00063778761 0.00026263987 0.00085637108 0.00079435188 -409.8703 0 1551500 -409.8703 -409.8703 -3.8636596e-05 -4.2073913e-05 -3.433625e-05 -3.9499626e-05 -409.8703 0 1551600 -409.8703 -409.8703 -3.7913022e-09 -3.9501324e-09 -6.9607237e-09 -4.6305041e-10 -409.8703 0 1551626 -409.8703 -409.8703 5.7599238e-09 -4.8919903e-09 6.9108801e-09 1.5260882e-08 -409.8703 0 Loop time of 2.05827 on 1 procs for 859 steps with 116 atoms 52.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.867699605 -409.870295572 -409.870295572 Force two-norm initial, final = 0.735253 1.52581e-11 Force max component initial, final = 0.634534 1.30786e-11 Final line search alpha, max atom move = 1 1.30786e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7222 | 1.7222 | 1.7222 | 0.0 | 83.67 Neigh | 0.019429 | 0.019429 | 0.019429 | 0.0 | 0.94 Comm | 0.077532 | 0.077532 | 0.077532 | 0.0 | 3.77 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.001049 | 0.001049 | 0.001049 | 0.0 | 0.05 Other | | 0.2379 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22996 ave 22996 max 22996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22996 Ave neighs/atom = 198.241 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 : 1551626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551626 -409.81526 -409.81526 78.671128 -303.54452 -64.428901 603.98681 -409.81526 0 1551700 -409.81704 -409.81704 -67.54786 -73.484527 -87.981227 -41.177828 -409.81704 0 1551800 -409.81705 -409.81705 1.009991 4.4252995 1.5906219 -2.9859483 -409.81705 0 1551900 -409.81705 -409.81705 -0.65243764 -0.66056134 -1.518668 0.2219164 -409.81705 0 1552000 -409.81705 -409.81705 0.16439541 0.21008831 0.27536699 0.007730943 -409.81705 0 1552100 -409.81705 -409.81705 -0.0013507613 -0.0033754375 -0.00465017 0.0039733235 -409.81705 0 1552200 -409.81705 -409.81705 -3.8173273e-06 6.8711195e-06 -3.0464467e-05 1.2141366e-05 -409.81705 0 1552293 -409.81705 -409.81705 -4.9534837e-07 1.6736947e-06 -1.9782654e-06 -1.1814744e-06 -409.81705 0 Loop time of 1.24206 on 1 procs for 667 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.815264907 -409.817052926 -409.817052926 Force two-norm initial, final = 0.608135 2.45319e-09 Force max component initial, final = 0.517783 1.69605e-09 Final line search alpha, max atom move = 1 1.69605e-09 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0163 | 1.0163 | 1.0163 | 0.0 | 81.82 Neigh | 0.028188 | 0.028188 | 0.028188 | 0.0 | 2.27 Comm | 0.051007 | 0.051007 | 0.051007 | 0.0 | 4.11 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.06 Other | | 0.1457 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22988 ave 22988 max 22988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22988 Ave neighs/atom = 198.172 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552293 -409.77364 -409.77364 43.900972 -248.02158 -70.004652 449.72915 -409.77364 0 1552300 -409.77446 -409.77446 -28.202107 -22.831904 -16.704882 -45.069534 -409.77446 0 1552400 -409.77469 -409.77469 -0.23653419 -1.3540476 2.1235529 -1.4791078 -409.77469 0 1552500 -409.77469 -409.77469 -0.024293824 -0.001388929 0.150253 -0.22174554 -409.77469 0 1552600 -409.77469 -409.77469 0.01273669 -0.035644497 -0.031780965 0.10563553 -409.77469 0 1552663 -409.77469 -409.77469 0.011087812 -0.07175094 0.11816743 -0.013153056 -409.77469 0 Loop time of 0.542796 on 1 procs for 370 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.773637156 -409.774691625 -409.774691625 Force two-norm initial, final = 0.46498 0.000119864 Force max component initial, final = 0.385581 0.000101318 Final line search alpha, max atom move = 1 0.000101318 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47479 | 0.47479 | 0.47479 | 0.0 | 87.47 Neigh | 0.019248 | 0.019248 | 0.019248 | 0.0 | 3.55 Comm | 0.012714 | 0.012714 | 0.012714 | 0.0 | 2.34 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.06 Other | | 0.03561 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22984 ave 22984 max 22984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22984 Ave neighs/atom = 198.138 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 : 1552663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552663 -409.74373 -409.74373 29.190698 -168.60534 -61.225295 317.40273 -409.74373 0 1552700 -409.74425 -409.74425 7.3094651 24.483167 6.1059689 -8.6607404 -409.74425 0 1552800 -409.74427 -409.74427 -2.8889692 -2.324774 -7.5263643 1.1842307 -409.74427 0 1552900 -409.74427 -409.74427 0.02790126 0.40317628 0.23436717 -0.55383967 -409.74427 0 1553000 -409.74427 -409.74427 -0.032897845 -0.070050169 -0.051477814 0.022834446 -409.74427 0 1553100 -409.74427 -409.74427 0.0051008348 0.0067732727 0.0012332482 0.0072959835 -409.74427 0 1553171 -409.74427 -409.74427 -1.6219586e-06 1.5962948e-05 2.07234e-05 -4.1552223e-05 -409.74427 0 Loop time of 0.623761 on 1 procs for 508 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.743734366 -409.744267652 -409.744267652 Force two-norm initial, final = 0.327468 4.43788e-08 Force max component initial, final = 0.272148 3.56246e-08 Final line search alpha, max atom move = 1 3.56246e-08 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53356 | 0.53356 | 0.53356 | 0.0 | 85.54 Neigh | 0.018708 | 0.018708 | 0.018708 | 0.0 | 3.00 Comm | 0.017848 | 0.017848 | 0.017848 | 0.0 | 2.86 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.09 Other | | 0.05296 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22976 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 198.069 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 : 1553171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553171 -409.72609 -409.72609 15.272641 -84.679388 -51.888089 182.3854 -409.72609 0 1553200 -409.72626 -409.72626 9.4768842 8.412868 7.2657587 12.752026 -409.72626 0 1553300 -409.72627 -409.72627 0.77168079 0.60774877 1.8975797 -0.19028612 -409.72627 0 1553400 -409.72627 -409.72627 0.018319222 -0.023577096 -0.094716844 0.17325161 -409.72627 0 1553500 -409.72627 -409.72627 0.0068532792 -0.0078224373 0.0076210226 0.020761252 -409.72627 0 1553600 -409.72627 -409.72627 0.00042666718 0.00017315278 0.00068793593 0.00041891284 -409.72627 0 1553700 -409.72627 -409.72627 5.138374e-05 5.7855826e-05 4.9940005e-05 4.6355389e-05 -409.72627 0 1553800 -409.72627 -409.72627 1.5873201e-06 1.8108652e-06 1.4730465e-06 1.4780487e-06 -409.72627 0 1553892 -409.72627 -409.72627 1.3856102e-09 3.9631164e-11 3.6912858e-09 4.2591363e-10 -409.72627 0 Loop time of 1.17251 on 1 procs for 721 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.726087114 -409.726270326 -409.726270326 Force two-norm initial, final = 0.187075 1.17432e-11 Force max component initial, final = 0.156389 3.16528e-12 Final line search alpha, max atom move = 1 3.16528e-12 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0296 | 1.0296 | 1.0296 | 0.0 | 87.81 Neigh | 0.010833 | 0.010833 | 0.010833 | 0.0 | 0.92 Comm | 0.023945 | 0.023945 | 0.023945 | 0.0 | 2.04 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.07 Other | | 0.1072 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22952 ave 22952 max 22952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22952 Ave neighs/atom = 197.862 Neighbor list builds = 19 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553892 -409.72095 -409.72095 0.49926706 0.05223749 -43.232857 44.678421 -409.72095 0 1553900 -409.72096 -409.72096 -6.9422053 4.2030807 -13.795636 -11.234061 -409.72096 0 1554000 -409.72097 -409.72097 0.36066429 0.44489665 0.4952409 0.14185532 -409.72097 0 1554100 -409.72097 -409.72097 0.004264189 -0.15700597 -0.17462126 0.34441979 -409.72097 0 1554200 -409.72097 -409.72097 0.124931 0.2627067 0.26814444 -0.15605815 -409.72097 0 1554300 -409.72097 -409.72097 0.0079617258 -0.012185501 0.022527297 0.013543381 -409.72097 0 1554391 -409.72097 -409.72097 -0.0018819251 -0.00090004822 -0.0021292955 -0.0026164315 -409.72097 0 Loop time of 0.63436 on 1 procs for 499 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.720949502 -409.720968363 -409.720968363 Force two-norm initial, final = 0.0564871 3.23668e-06 Force max component initial, final = 0.0383112 2.24352e-06 Final line search alpha, max atom move = 1 2.24352e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55584 | 0.55584 | 0.55584 | 0.0 | 87.62 Neigh | 0.0035543 | 0.0035543 | 0.0035543 | 0.0 | 0.56 Comm | 0.017431 | 0.017431 | 0.017431 | 0.0 | 2.75 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.08 Other | | 0.0569 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22968 ave 22968 max 22968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22968 Ave neighs/atom = 198 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1554391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554391 -409.72841 -409.72841 -13.75083 85.082883 -34.809762 -91.525611 -409.72841 0 1554400 -409.72845 -409.72845 36.3146 43.518542 25.050996 40.374263 -409.72845 0 1554500 -409.72846 -409.72846 -0.60536312 -0.47018119 -0.65467792 -0.69123023 -409.72846 0 1554600 -409.72846 -409.72846 -0.62967069 0.1152391 -0.99086243 -1.0133887 -409.72846 0 1554700 -409.72846 -409.72846 -0.021467243 -0.03906794 -0.011563644 -0.013770146 -409.72846 0 1554800 -409.72846 -409.72846 -9.4281359e-06 -5.7885743e-06 -5.0629949e-06 -1.7432839e-05 -409.72846 0 1554900 -409.72846 -409.72846 -6.3084196e-08 -4.1173482e-08 3.3179329e-08 -1.8125843e-07 -409.72846 0 1554996 -409.72846 -409.72846 4.25039e-10 -5.0865286e-09 -4.3906137e-09 1.0752259e-08 -409.72846 0 Loop time of 0.765966 on 1 procs for 605 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.728409932 -409.728458022 -409.728458022 Force two-norm initial, final = 0.114656 1.29707e-11 Force max component initial, final = 0.0784825 9.22017e-12 Final line search alpha, max atom move = 1 9.22017e-12 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66859 | 0.66859 | 0.66859 | 0.0 | 87.29 Neigh | 0.0076344 | 0.0076344 | 0.0076344 | 0.0 | 1.00 Comm | 0.021422 | 0.021422 | 0.021422 | 0.0 | 2.80 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.09 Other | | 0.06751 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22940 ave 22940 max 22940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22940 Ave neighs/atom = 197.759 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 : 1554996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554996 -409.74841 -409.74841 -26.158873 169.96343 -26.077472 -222.36258 -409.74841 0 1555000 -409.74858 -409.74858 191.92008 296.14787 124.37224 155.24013 -409.74858 0 1555100 -409.74868 -409.74868 -0.33791403 -0.62496909 0.27094598 -0.65971898 -409.74868 0 1555200 -409.74868 -409.74868 -0.50790587 -1.0604724 0.060896953 -0.52414221 -409.74868 0 1555300 -409.74868 -409.74868 -0.12938781 -0.36292849 -0.20288863 0.17765368 -409.74868 0 1555400 -409.74868 -409.74868 0.00027973717 0.00018213488 0.00025622234 0.00040085429 -409.74868 0 1555500 -409.74868 -409.74868 -6.4238136e-07 -6.1501298e-07 -6.5836077e-07 -6.5377034e-07 -409.74868 0 1555600 -409.74868 -409.74868 2.4714715e-08 4.637805e-08 2.1432368e-08 6.3337259e-09 -409.74868 0 1555700 -409.74868 -409.74868 5.3243324e-09 1.5505499e-08 -1.075952e-08 1.1227018e-08 -409.74868 0 1555724 -409.74868 -409.74868 -6.720085e-10 -2.2753829e-09 8.863599e-10 -6.2700254e-10 -409.74868 0 Loop time of 0.980123 on 1 procs for 728 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.748410844 -409.748675803 -409.748675803 Force two-norm initial, final = 0.249916 2.94593e-12 Force max component initial, final = 0.190671 1.95079e-12 Final line search alpha, max atom move = 1 1.95079e-12 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85864 | 0.85864 | 0.85864 | 0.0 | 87.61 Neigh | 0.012558 | 0.012558 | 0.012558 | 0.0 | 1.28 Comm | 0.025978 | 0.025978 | 0.025978 | 0.0 | 2.65 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.09 Other | | 0.08189 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22936 ave 22936 max 22936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22936 Ave neighs/atom = 197.724 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 : 1555724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555724 -409.78073 -409.78073 -35.369524 254.30923 -16.491252 -343.92655 -409.78073 0 1555800 -409.78137 -409.78137 -14.783623 -9.7321369 -11.738295 -22.880436 -409.78137 0 1555900 -409.78138 -409.78138 -0.3709625 0.20312672 -0.36916541 -0.94684879 -409.78138 0 1556000 -409.78138 -409.78138 -0.011889364 -0.016866207 0.013134249 -0.031936134 -409.78138 0 1556059 -409.78138 -409.78138 0.0031929684 0.010582609 -0.02052391 0.019520207 -409.78138 0 Loop time of 0.476189 on 1 procs for 335 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.780728568 -409.78137848 -409.78137848 Force two-norm initial, final = 0.381295 2.69206e-05 Force max component initial, final = 0.294897 1.75982e-05 Final line search alpha, max atom move = 1 1.75982e-05 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37884 | 0.37884 | 0.37884 | 0.0 | 79.56 Neigh | 0.042367 | 0.042367 | 0.042367 | 0.0 | 8.90 Comm | 0.014841 | 0.014841 | 0.014841 | 0.0 | 3.12 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.09 Other | | 0.03965 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22936 ave 22936 max 22936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22936 Ave neighs/atom = 197.724 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 : 1556059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556059 -409.82492 -409.82492 -39.856541 337.75862 -5.4565739 -451.87168 -409.82492 0 1556100 -409.82603 -409.82603 63.437052 26.087927 126.91763 37.305598 -409.82603 0 1556200 -409.82608 -409.82608 -4.2814206 -6.1735082 -1.3467736 -5.32398 -409.82608 0 1556300 -409.82609 -409.82609 -1.8901018 -2.5556421 3.6440594 -6.7587227 -409.82609 0 1556400 -409.82609 -409.82609 -0.011081163 -0.0073841176 -0.012608644 -0.013250728 -409.82609 0 1556491 -409.82609 -409.82609 -0.026765419 -0.052886687 -0.023383296 -0.0040262744 -409.82609 0 Loop time of 0.560986 on 1 procs for 432 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.824921747 -409.826088981 -409.826088981 Force two-norm initial, final = 0.502976 4.98054e-05 Force max component initial, final = 0.387432 4.53316e-05 Final line search alpha, max atom move = 1 4.53316e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47827 | 0.47827 | 0.47827 | 0.0 | 85.26 Neigh | 0.021965 | 0.021965 | 0.021965 | 0.0 | 3.92 Comm | 0.015501 | 0.015501 | 0.015501 | 0.0 | 2.76 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.08 Other | | 0.0447 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22944 ave 22944 max 22944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22944 Ave neighs/atom = 197.793 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 : 1556491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556491 -409.88013 -409.88013 -58.147766 392.93789 3.1360927 -570.51729 -409.88013 0 1556500 -409.88157 -409.88157 -172.91123 -61.426757 -335.85567 -121.45126 -409.88157 0 1556600 -409.88195 -409.88195 2.7513912 1.1397715 2.847694 4.2667082 -409.88195 0 1556700 -409.88195 -409.88195 0.89118703 1.1359049 0.54078876 0.99686741 -409.88195 0 1556800 -409.88195 -409.88195 -0.61420581 -0.097444727 -1.1800962 -0.56507649 -409.88195 0 1556900 -409.88195 -409.88195 -0.046761916 0.011821179 -0.10282084 -0.04928609 -409.88195 0 1557000 -409.88195 -409.88195 -9.0974419e-05 0.00013057254 0.00013679755 -0.00054029335 -409.88195 0 1557100 -409.88195 -409.88195 -9.8064084e-07 5.7193168e-06 -8.3133131e-06 -3.4792625e-07 -409.88195 0 1557152 -409.88195 -409.88195 -2.1731504e-08 -3.9777903e-08 -9.0493582e-09 -1.636725e-08 -409.88195 0 Loop time of 0.862257 on 1 procs for 661 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 = -409.880126111 -409.881952059 -409.881952059 Force two-norm initial, final = 0.617846 8.53865e-11 Force max component initial, final = 0.489121 3.40907e-11 Final line search alpha, max atom move = 1 3.40907e-11 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72983 | 0.72983 | 0.72983 | 0.0 | 84.64 Neigh | 0.035973 | 0.035973 | 0.035973 | 0.0 | 4.17 Comm | 0.024388 | 0.024388 | 0.024388 | 0.0 | 2.83 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.09 Other | | 0.07115 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22976 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 198.069 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 : 1557152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557152 -409.9446 -409.9446 -85.62994 420.88667 10.769021 -688.54551 -409.9446 0 1557200 -409.94711 -409.94711 7.3762362 13.141516 4.7861966 4.2009962 -409.94711 0 1557300 -409.94717 -409.94717 -0.22575275 -0.11061119 -0.11803212 -0.44861495 -409.94717 0 1557400 -409.94717 -409.94717 0.11640542 0.55115563 -0.04698721 -0.15495215 -409.94717 0 1557500 -409.94717 -409.94717 0.19658043 0.014795628 0.20058402 0.37436163 -409.94717 0 1557600 -409.94717 -409.94717 0.0022402468 0.0025862023 -0.0061611543 0.010295692 -409.94717 0 1557647 -409.94717 -409.94717 -0.0090768545 -0.0019449417 -0.012031828 -0.013253794 -409.94717 0 Loop time of 0.662158 on 1 procs for 495 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.944599759 -409.947171382 -409.947171382 Force two-norm initial, final = 0.719873 1.54734e-05 Force max component initial, final = 0.590254 1.13641e-05 Final line search alpha, max atom move = 1 1.13641e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55942 | 0.55942 | 0.55942 | 0.0 | 84.48 Neigh | 0.028634 | 0.028634 | 0.028634 | 0.0 | 4.32 Comm | 0.018698 | 0.018698 | 0.018698 | 0.0 | 2.82 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.08 Other | | 0.05479 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 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 : 1557647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557647 -410.01579 -410.01579 -125.97584 398.91628 7.0922916 -783.93611 -410.01579 0 1557700 -410.01902 -410.01902 32.446763 40.701364 -1.3351206 57.974044 -410.01902 0 1557800 -410.01909 -410.01909 1.802635 8.6345876 -1.5331752 -1.6935075 -410.01909 0 1557900 -410.01909 -410.01909 0.11492518 0.13945163 0.057899867 0.14742405 -410.01909 0 1557975 -410.01909 -410.01909 -0.086773188 -0.068484368 -0.078481784 -0.11335341 -410.01909 0 Loop time of 0.451732 on 1 procs for 328 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.015794233 -410.019094214 -410.019094214 Force two-norm initial, final = 0.786109 0.000132024 Force max component initial, final = 0.671947 9.71815e-05 Final line search alpha, max atom move = 1 9.71815e-05 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36815 | 0.36815 | 0.36815 | 0.0 | 81.50 Neigh | 0.03118 | 0.03118 | 0.03118 | 0.0 | 6.90 Comm | 0.013582 | 0.013582 | 0.013582 | 0.0 | 3.01 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.09 Other | | 0.03836 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22749 ave 22749 max 22749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22749 Ave neighs/atom = 196.112 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 : 1557975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557975 -410.09079 -410.09079 -177.30112 324.96652 5.546265 -862.41613 -410.09079 0 1558000 -410.09438 -410.09438 11.876306 -21.502845 56.979657 0.15210578 -410.09438 0 1558100 -410.09471 -410.09471 -4.6642421 -11.379068 -8.3248962 5.7112384 -410.09471 0 1558200 -410.09473 -410.09473 -8.7625326 -11.964168 -11.346838 -2.9765914 -410.09473 0 1558300 -410.09473 -410.09473 -1.2234864 -2.6202215 -2.6372455 1.5870078 -410.09473 0 1558400 -410.09473 -410.09473 0.0063273614 1.1411362 -0.52702432 -0.5951298 -410.09473 0 1558500 -410.09473 -410.09473 -0.1101919 -0.15196649 -0.12567821 -0.052931016 -410.09473 0 1558600 -410.09473 -410.09473 -0.018110411 -0.021839993 -0.029276963 -0.0032142765 -410.09473 0 1558700 -410.09473 -410.09473 0.07447764 0.091049065 0.05346782 0.078916035 -410.09473 0 1558800 -410.09473 -410.09473 9.8712112e-05 0.00047277037 -0.00011842364 -5.8210399e-05 -410.09473 0 1558894 -410.09473 -410.09473 -5.8200474e-05 -4.6351616e-05 -6.9300478e-05 -5.8949326e-05 -410.09473 0 Loop time of 1.26102 on 1 procs for 919 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 = -410.090785357 -410.094731814 -410.094731814 Force two-norm initial, final = 0.825268 9.008e-08 Force max component initial, final = 0.739102 5.93833e-08 Final line search alpha, max atom move = 1 5.93833e-08 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97991 | 0.97991 | 0.97991 | 0.0 | 77.71 Neigh | 0.14124 | 0.14124 | 0.14124 | 0.0 | 11.20 Comm | 0.039313 | 0.039313 | 0.039313 | 0.0 | 3.12 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.00106 | 0.00106 | 0.00106 | 0.0 | 0.08 Other | | 0.09929 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22773 ave 22773 max 22773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22773 Ave neighs/atom = 196.319 Neighbor list builds = 232 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558894 -410.16685 -410.16685 -232.82994 217.01996 12.96319 -928.47297 -410.16685 0 1558900 -410.16997 -410.16997 61.402278 46.592953 34.667223 102.94666 -410.16997 0 1559000 -410.17114 -410.17114 -0.10426035 -9.9836627 5.2197531 4.4511286 -410.17114 0 1559100 -410.17115 -410.17115 -1.5504206 -1.0184114 -1.1498977 -2.4829526 -410.17115 0 1559200 -410.17115 -410.17115 -0.83665409 -1.01332 -0.46768604 -1.0289563 -410.17115 0 1559300 -410.17115 -410.17115 0.037776724 -0.46982507 -0.088428662 0.6715839 -410.17115 0 1559400 -410.17115 -410.17115 0.00098693341 -0.022543616 0.019640872 0.005863545 -410.17115 0 1559499 -410.17115 -410.17115 -0.0012815622 -0.00081141893 -0.0016728407 -0.0013604269 -410.17115 0 Loop time of 0.822011 on 1 procs for 605 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 = -410.166846599 -410.171151807 -410.171151807 Force two-norm initial, final = 0.853276 1.99999e-06 Force max component initial, final = 0.795552 1.43305e-06 Final line search alpha, max atom move = 1 1.43305e-06 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69742 | 0.69742 | 0.69742 | 0.0 | 84.84 Neigh | 0.032231 | 0.032231 | 0.032231 | 0.0 | 3.92 Comm | 0.023158 | 0.023158 | 0.023158 | 0.0 | 2.82 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.09 Other | | 0.06837 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22768 ave 22768 max 22768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22768 Ave neighs/atom = 196.276 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 : 1559499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559499 -410.24055 -410.24055 -299.92716 39.972996 -3.360459 -936.39403 -410.24055 0 1559500 -410.24073 -410.24073 252.2602 360.9068 329.86076 66.013031 -410.24073 0 1559600 -410.24476 -410.24476 -20.931038 -31.055494 -15.481071 -16.25655 -410.24476 0 1559700 -410.24477 -410.24477 1.0426322 1.2588198 0.61639225 1.2526844 -410.24477 0 1559800 -410.24477 -410.24477 -1.1448327 -1.7506025 0.078935754 -1.7628313 -410.24477 0 1559900 -410.24477 -410.24477 -0.31608641 -0.91900325 0.380112 -0.40936798 -410.24477 0 1560000 -410.24477 -410.24477 -0.0050097559 0.011518364 0.015478037 -0.042025669 -410.24477 0 1560100 -410.24477 -410.24477 7.9544523e-06 -4.4402383e-05 8.9577879e-05 -2.1312139e-05 -410.24477 0 1560200 -410.24477 -410.24477 -6.1718817e-08 1.8487172e-06 -1.7239764e-06 -3.098973e-07 -410.24477 0 1560259 -410.24477 -410.24477 -2.3771353e-08 -2.8179853e-09 -3.27936e-08 -3.5702473e-08 -410.24477 0 Loop time of 1.00703 on 1 procs for 760 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 = -410.240546717 -410.24476727 -410.24476727 Force two-norm initial, final = 0.838234 6.48093e-11 Force max component initial, final = 0.80214 3.05876e-11 Final line search alpha, max atom move = 1 3.05876e-11 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84896 | 0.84896 | 0.84896 | 0.0 | 84.30 Neigh | 0.031865 | 0.031865 | 0.031865 | 0.0 | 3.16 Comm | 0.028246 | 0.028246 | 0.028246 | 0.0 | 2.80 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 0.09 Other | | 0.09691 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560259 -410.30688 -410.30688 -294.13121 -45.007133 29.683615 -867.0701 -410.30688 0 1560300 -410.31015 -410.31015 -38.525188 -55.608067 -5.1062715 -54.861225 -410.31015 0 1560400 -410.31027 -410.31027 -8.3169339 -12.475723 -8.5823305 -3.8927478 -410.31027 0 1560500 -410.31027 -410.31027 4.1707208 6.9496319 1.55486 4.0076706 -410.31027 0 1560600 -410.31027 -410.31027 -0.34554036 -0.30320481 -0.6647977 -0.068618574 -410.31027 0 1560700 -410.31027 -410.31027 -0.0029947861 -0.0025075335 -0.0019580765 -0.0045187483 -410.31027 0 1560756 -410.31027 -410.31027 -0.0016366788 -0.0033370418 -0.0016396621 6.6667602e-05 -410.31027 0 Loop time of 0.681568 on 1 procs for 497 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.306883558 -410.310270568 -410.310270568 Force two-norm initial, final = 0.773865 3.19794e-06 Force max component initial, final = 0.742542 2.8568e-06 Final line search alpha, max atom move = 1 2.8568e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56691 | 0.56691 | 0.56691 | 0.0 | 83.18 Neigh | 0.04025 | 0.04025 | 0.04025 | 0.0 | 5.91 Comm | 0.019383 | 0.019383 | 0.019383 | 0.0 | 2.84 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.08 Other | | 0.05436 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 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 : 1560756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560756 -410.35981 -410.35981 -251.46007 -148.13301 67.970382 -674.2176 -410.35981 0 1560800 -410.36173 -410.36173 13.141788 66.478824 9.7260345 -36.779496 -410.36173 0 1560900 -410.36179 -410.36179 3.5434519 5.1926093 3.5771672 1.860579 -410.36179 0 1561000 -410.36179 -410.36179 3.3411331 2.7392123 5.7158156 1.5683715 -410.36179 0 1561100 -410.3618 -410.3618 1.1154842 1.59836 0.90594153 0.8421512 -410.3618 0 1561200 -410.3618 -410.3618 0.23360192 0.19747645 0.27148371 0.23184561 -410.3618 0 1561300 -410.3618 -410.3618 0.066095599 0.097551723 0.083803261 0.016931813 -410.3618 0 1561400 -410.3618 -410.3618 0.083241186 0.19830009 0.038198814 0.013224655 -410.3618 0 1561500 -410.3618 -410.3618 0.0099171981 0.0068234731 0.015035323 0.0078927985 -410.3618 0 1561600 -410.3618 -410.3618 0.0034465121 0.0098385151 0.0026548539 -0.0021538328 -410.3618 0 1561700 -410.3618 -410.3618 0.0006062127 -0.00094688725 0.0013910357 0.0013744896 -410.3618 0 1561800 -410.3618 -410.3618 7.6741596e-05 0.00015151355 2.1060652e-05 5.7650592e-05 -410.3618 0 1561900 -410.3618 -410.3618 1.6795189e-08 1.3186927e-07 2.0870053e-08 -1.0235376e-07 -410.3618 0 1561979 -410.3618 -410.3618 2.8965309e-09 5.5311125e-09 5.4934008e-09 -2.3349208e-09 -410.3618 0 Loop time of 1.57175 on 1 procs for 1223 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 = -410.359806756 -410.361795924 -410.361795924 Force two-norm initial, final = 0.616279 1.14015e-11 Force max component initial, final = 0.577238 4.7346e-12 Final line search alpha, max atom move = 1 4.7346e-12 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3288 | 1.3288 | 1.3288 | 0.0 | 84.54 Neigh | 0.027452 | 0.027452 | 0.027452 | 0.0 | 1.75 Comm | 0.043235 | 0.043235 | 0.043235 | 0.0 | 2.75 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.02 Modify | 0.0014446 | 0.0014446 | 0.0014446 | 0.0 | 0.09 Other | | 0.1706 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 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 : 1561979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561979 -410.39252 -410.39252 -176.61447 -234.84687 112.19262 -407.18917 -410.39252 0 1562000 -410.39317 -410.39317 -27.818683 -43.367832 21.376957 -61.465174 -410.39317 0 1562100 -410.39325 -410.39325 2.4128113 7.4207724 -2.8997802 2.7174418 -410.39325 0 1562200 -410.39325 -410.39325 -0.13990229 0.53292689 1.0135864 -1.9662202 -410.39325 0 1562300 -410.39325 -410.39325 1.0200084 1.9225002 1.8638222 -0.72629726 -410.39325 0 1562400 -410.39325 -410.39325 -0.12008364 -0.083458088 -0.16613486 -0.11065797 -410.39325 0 1562500 -410.39325 -410.39325 -0.030928179 -0.019006145 -0.047800387 -0.025978006 -410.39325 0 1562574 -410.39325 -410.39325 -0.0060041747 0.0032986771 -0.015844549 -0.0054666525 -410.39325 0 Loop time of 0.750469 on 1 procs for 595 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.392524726 -410.393249541 -410.393249541 Force two-norm initial, final = 0.425317 1.70245e-05 Force max component initial, final = 0.348552 1.35593e-05 Final line search alpha, max atom move = 1 1.35593e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62797 | 0.62797 | 0.62797 | 0.0 | 83.68 Neigh | 0.035785 | 0.035785 | 0.035785 | 0.0 | 4.77 Comm | 0.022112 | 0.022112 | 0.022112 | 0.0 | 2.95 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.09 Other | | 0.06382 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22816 ave 22816 max 22816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22816 Ave neighs/atom = 196.69 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562574 -410.40056 -410.40056 -67.671844 -262.91173 165.14897 -105.25277 -410.40056 0 1562600 -410.40065 -410.40065 1.9944994 4.226649 0.28157735 1.4752717 -410.40065 0 1562700 -410.40066 -410.40066 -1.7326509 1.4867767 -2.1646902 -4.5200392 -410.40066 0 1562800 -410.40066 -410.40066 -0.1889785 0.54188406 -0.70459377 -0.40422578 -410.40066 0 1562900 -410.40066 -410.40066 0.34909404 0.56927813 0.22666986 0.25133413 -410.40066 0 1563000 -410.40066 -410.40066 -0.089286985 -0.10219837 -0.14863018 -0.017032408 -410.40066 0 1563100 -410.40066 -410.40066 -0.00026609528 -0.0017202087 -0.00088387432 0.0018057972 -410.40066 0 1563200 -410.40066 -410.40066 -0.00071478564 -0.00069944601 -0.00089924436 -0.00054566656 -410.40066 0 1563220 -410.40066 -410.40066 -0.00032114051 -0.00062913578 -0.00047084633 0.00013656058 -410.40066 0 Loop time of 0.811867 on 1 procs for 646 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 = -410.40056245 -410.400659945 -410.400659945 Force two-norm initial, final = 0.282112 7.26557e-07 Force max component initial, final = 0.225023 5.38541e-07 Final line search alpha, max atom move = 1 5.38541e-07 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71333 | 0.71333 | 0.71333 | 0.0 | 87.86 Neigh | 0.0052321 | 0.0052321 | 0.0052321 | 0.0 | 0.64 Comm | 0.021801 | 0.021801 | 0.021801 | 0.0 | 2.69 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.10 Other | | 0.07054 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22832 ave 22832 max 22832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22832 Ave neighs/atom = 196.828 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 : 1563220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563220 -410.38465 -410.38465 45.231088 -266.44905 214.22111 187.9212 -410.38465 0 1563300 -410.38493 -410.38493 11.038643 2.6697692 7.3063916 23.139768 -410.38493 0 1563400 -410.38493 -410.38493 3.4111986 1.738893 0.28811071 8.2065921 -410.38493 0 1563500 -410.38493 -410.38493 1.3356968 0.63942792 0.048124739 3.3195376 -410.38493 0 1563600 -410.38493 -410.38493 -1.5315425 -0.82992663 -0.62515597 -3.1395449 -410.38493 0 1563700 -410.38493 -410.38493 -0.21300233 -0.093866288 -0.0018856255 -0.54325509 -410.38493 0 1563800 -410.38493 -410.38493 -0.31277677 -0.06675914 0.15111478 -1.0226859 -410.38493 0 1563900 -410.38493 -410.38493 -0.17968336 0.087438521 0.34866268 -0.97515128 -410.38493 0 1564000 -410.38493 -410.38493 -0.007645694 -0.0074981618 -0.00070585289 -0.014733067 -410.38493 0 1564100 -410.38493 -410.38493 0.0055269434 0.0044781316 0.0042549105 0.0078477883 -410.38493 0 1564155 -410.38493 -410.38493 -0.0013131473 -0.0014569635 -0.0015683552 -0.00091412326 -410.38493 0 Loop time of 1.17043 on 1 procs for 935 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 = -410.38465431 -410.384934479 -410.384934479 Force two-norm initial, final = 0.339841 1.99978e-06 Force max component initial, final = 0.228041 1.34209e-06 Final line search alpha, max atom move = 1 1.34209e-06 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0025 | 1.0025 | 1.0025 | 0.0 | 85.65 Neigh | 0.033894 | 0.033894 | 0.033894 | 0.0 | 2.90 Comm | 0.033186 | 0.033186 | 0.033186 | 0.0 | 2.84 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.08 Other | | 0.09969 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22712 ave 22712 max 22712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22712 Ave neighs/atom = 195.793 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 : 1564155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564155 -410.34968 -410.34968 141.06845 -263.03751 252.19758 434.04527 -410.34968 0 1564200 -410.3506 -410.3506 -29.588394 -19.415426 -2.296735 -67.053019 -410.3506 0 1564300 -410.35066 -410.35066 -7.7792383 -4.7664577 0.79938613 -19.370643 -410.35066 0 1564400 -410.35067 -410.35067 -1.8259676 -1.40288 -0.91564201 -3.1593809 -410.35067 0 1564500 -410.35068 -410.35068 -1.3540393 -0.9173919 -0.13352905 -3.0111969 -410.35068 0 1564600 -410.35068 -410.35068 -0.79767905 -0.55916737 -0.15234427 -1.6815255 -410.35068 0 1564700 -410.35068 -410.35068 -0.5740129 -0.40029456 -0.11102648 -1.2107177 -410.35068 0 1564800 -410.35068 -410.35068 -0.17160305 -0.11224825 -0.00058615568 -0.40197473 -410.35068 0 1564900 -410.35068 -410.35068 -0.37331069 -0.39700925 -0.67374693 -0.049175891 -410.35068 0 1565000 -410.35068 -410.35068 -0.0038887511 -0.010155024 0.014527137 -0.016038366 -410.35068 0 1565085 -410.35068 -410.35068 0.01360938 0.017566424 0.0083627198 0.014898997 -410.35068 0 Loop time of 1.40858 on 1 procs for 930 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 = -410.349678374 -410.350675577 -410.350675577 Force two-norm initial, final = 0.500853 2.19001e-05 Force max component initial, final = 0.371491 1.50401e-05 Final line search alpha, max atom move = 1 1.50401e-05 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0389 | 1.0389 | 1.0389 | 0.0 | 73.76 Neigh | 0.21638 | 0.21638 | 0.21638 | 0.0 | 15.36 Comm | 0.047465 | 0.047465 | 0.047465 | 0.0 | 3.37 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.0010424 | 0.0010424 | 0.0010424 | 0.0 | 0.07 Other | | 0.1046 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22668 ave 22668 max 22668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22668 Ave neighs/atom = 195.414 Neighbor list builds = 374 Dangerous builds = 339 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565085 -410.30197 -410.30197 177.76799 -342.22393 276.83527 598.69262 -410.30197 0 1565100 -410.30348 -410.30348 51.488441 19.645458 -116.14948 250.96935 -410.30348 0 1565200 -410.30369 -410.30369 17.763667 19.922337 28.383129 4.9855334 -410.30369 0 1565300 -410.3037 -410.3037 2.7567821 3.6024805 4.8218626 -0.15399678 -410.3037 0 1565400 -410.3037 -410.3037 1.4526689 1.909694 2.6674317 -0.21911893 -410.3037 0 1565500 -410.3037 -410.3037 -0.71054047 -0.4373488 -0.27377048 -1.4205021 -410.3037 0 1565600 -410.3037 -410.3037 -0.61062358 -0.3046954 -0.084319811 -1.4428555 -410.3037 0 1565700 -410.3037 -410.3037 -0.45002889 -0.15765329 0.07801366 -1.2704471 -410.3037 0 1565800 -410.3037 -410.3037 0.18209492 0.077873682 0.13915779 0.3292533 -410.3037 0 1565900 -410.3037 -410.3037 -0.00030051045 -0.011793899 0.040905574 -0.030013206 -410.3037 0 1565924 -410.3037 -410.3037 0.051932808 0.042465088 0.075061563 0.038271773 -410.3037 0 Loop time of 1.39769 on 1 procs for 839 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.301966051 -410.30369914 -410.30369914 Force two-norm initial, final = 0.657024 8.48551e-05 Force max component initial, final = 0.512449 6.42438e-05 Final line search alpha, max atom move = 1 6.42438e-05 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1231 | 1.1231 | 1.1231 | 0.0 | 80.35 Neigh | 0.11883 | 0.11883 | 0.11883 | 0.0 | 8.50 Comm | 0.051031 | 0.051031 | 0.051031 | 0.0 | 3.65 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.01 Modify | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 0.07 Other | | 0.1036 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22880 ave 22880 max 22880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22880 Ave neighs/atom = 197.241 Neighbor list builds = 190 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565924 -410.34879 -410.34879 -208.00651 -45.785872 -11.927325 -566.30633 -410.34879 0 1566000 -410.35018 -410.35018 5.4379186 -10.526933 -8.7887681 35.629457 -410.35018 0 1566100 -410.35022 -410.35022 2.5085575 1.4525165 1.6083368 4.4648193 -410.35022 0 1566200 -410.35022 -410.35022 -2.6182438 1.6953956 -2.6005964 -6.9495306 -410.35022 0 1566300 -410.35022 -410.35022 -0.036522674 -0.026656271 -0.11529695 0.032385194 -410.35022 0 1566400 -410.35022 -410.35022 -0.0019452071 0.025203115 -0.016437026 -0.01460171 -410.35022 0 1566500 -410.35022 -410.35022 0.0082418581 0.00013726916 0.01449092 0.010097385 -410.35022 0 1566600 -410.35022 -410.35022 0.0011549934 0.013271205 0.01182051 -0.021626735 -410.35022 0 1566700 -410.35022 -410.35022 0.0010009222 0.00028374371 0.0017305802 0.00098844261 -410.35022 0 1566800 -410.35022 -410.35022 0.00067214615 -1.6893895e-05 0.002974387 -0.00094105462 -410.35022 0 1566900 -410.35022 -410.35022 -4.6644914e-05 -6.4543982e-05 1.4376475e-05 -8.9767235e-05 -410.35022 0 1567000 -410.35022 -410.35022 -3.0244268e-06 -1.387384e-06 4.64953e-06 -1.2335426e-05 -410.35022 0 1567069 -410.35022 -410.35022 1.1633532e-07 9.8559134e-08 1.9308639e-07 5.736043e-08 -410.35022 0 Loop time of 1.56831 on 1 procs for 1145 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 = -410.348794099 -410.350219426 -410.350219426 Force two-norm initial, final = 0.507297 3.28488e-10 Force max component initial, final = 0.48478 1.65255e-10 Final line search alpha, max atom move = 1 1.65255e-10 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2684 | 1.2684 | 1.2684 | 0.0 | 80.87 Neigh | 0.12483 | 0.12483 | 0.12483 | 0.0 | 7.96 Comm | 0.047519 | 0.047519 | 0.047519 | 0.0 | 3.03 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.02 Modify | 0.0011992 | 0.0011992 | 0.0011992 | 0.0 | 0.08 Other | | 0.1261 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22868 ave 22868 max 22868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22868 Ave neighs/atom = 197.138 Neighbor list builds = 222 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1567069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567069 -410.29852 -410.29852 196.41163 -355.02353 312.96505 631.29337 -410.29852 0 1567100 -410.30027 -410.30027 13.907703 -25.960946 36.510976 31.173078 -410.30027 0 1567200 -410.30037 -410.30037 2.8856876 2.6573144 2.6906598 3.3090886 -410.30037 0 1567300 -410.30037 -410.30037 -2.1793055 -4.2877194 -3.1960144 0.94581742 -410.30037 0 1567400 -410.30037 -410.30037 0.081153077 -0.0053187392 0.1515828 0.097195172 -410.30037 0 1567500 -410.30037 -410.30037 0.0016109222 0.0018795273 0.00090083812 0.0020524011 -410.30037 0 1567600 -410.30037 -410.30037 2.4274429e-05 -0.00011173249 0.00011786683 6.6688947e-05 -410.30037 0 1567700 -410.30037 -410.30037 -7.0923029e-07 -1.0674394e-07 -1.5994716e-06 -4.214753e-07 -410.30037 0 1567800 -410.30037 -410.30037 -1.2336386e-07 -1.9483974e-07 -6.1060513e-08 -1.1419132e-07 -410.30037 0 1567878 -410.30037 -410.30037 3.2140766e-09 1.4707342e-09 3.9020989e-09 4.2693967e-09 -410.30037 0 Loop time of 1.08587 on 1 procs for 809 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 = -410.298521594 -410.300372448 -410.300372448 Force two-norm initial, final = 0.696209 6.18549e-12 Force max component initial, final = 0.540325 3.65375e-12 Final line search alpha, max atom move = 1 3.65375e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90133 | 0.90133 | 0.90133 | 0.0 | 83.01 Neigh | 0.065692 | 0.065692 | 0.065692 | 0.0 | 6.05 Comm | 0.031005 | 0.031005 | 0.031005 | 0.0 | 2.86 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00094438 | 0.00094438 | 0.00094438 | 0.0 | 0.09 Other | | 0.08673 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22860 ave 22860 max 22860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22860 Ave neighs/atom = 197.069 Neighbor list builds = 114 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1567878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567878 -410.24585 -410.24585 232.5944 -299.57475 314.15337 683.20457 -410.24585 0 1567900 -410.24773 -410.24773 10.757136 130.01741 51.296552 -149.04255 -410.24773 0 1568000 -410.2479 -410.2479 -1.2689277 -1.1788912 -1.7569456 -0.87094642 -410.2479 0 1568100 -410.2479 -410.2479 0.11094954 0.54610993 -0.65288207 0.43962076 -410.2479 0 1568200 -410.2479 -410.2479 0.15826783 1.0797811 -1.178492 0.57351435 -410.2479 0 1568300 -410.2479 -410.2479 0.0013706899 -0.0025481472 0.0014010758 0.0052591412 -410.2479 0 1568306 -410.2479 -410.2479 0.044227586 0.060416526 0.043630006 0.028636227 -410.2479 0 Loop time of 0.594031 on 1 procs for 428 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.245846511 -410.247899792 -410.247899792 Force two-norm initial, final = 0.715379 6.86373e-05 Force max component initial, final = 0.584839 5.17422e-05 Final line search alpha, max atom move = 1 5.17422e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48661 | 0.48661 | 0.48661 | 0.0 | 81.92 Neigh | 0.042849 | 0.042849 | 0.042849 | 0.0 | 7.21 Comm | 0.016428 | 0.016428 | 0.016428 | 0.0 | 2.77 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.08 Other | | 0.04752 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22848 ave 22848 max 22848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22848 Ave neighs/atom = 196.966 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 : 1568306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568306 -410.19624 -410.19624 250.55515 -230.33458 305.88927 676.11077 -410.19624 0 1568400 -410.19814 -410.19814 3.1683177 6.5386143 2.3489211 0.61741761 -410.19814 0 1568500 -410.19816 -410.19816 0.074449404 0.72688514 -0.21830626 -0.28523066 -410.19816 0 1568600 -410.19816 -410.19816 -0.54809677 -1.3699667 -0.097813427 -0.17651017 -410.19816 0 1568691 -410.19816 -410.19816 0.015252603 0.024917867 0.0048228613 0.016017081 -410.19816 0 Loop time of 0.501864 on 1 procs for 385 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.196235855 -410.198158065 -410.198158065 Force two-norm initial, final = 0.686618 5.05701e-05 Force max component initial, final = 0.578871 2.13435e-05 Final line search alpha, max atom move = 1 2.13435e-05 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40993 | 0.40993 | 0.40993 | 0.0 | 81.68 Neigh | 0.035457 | 0.035457 | 0.035457 | 0.0 | 7.07 Comm | 0.014832 | 0.014832 | 0.014832 | 0.0 | 2.96 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.08 Other | | 0.04116 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22856 ave 22856 max 22856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22856 Ave neighs/atom = 197.034 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 : 1568691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568691 -410.15403 -410.15403 216.35249 -211.72927 250.03085 610.7559 -410.15403 0 1568700 -410.15508 -410.15508 103.24378 32.990387 172.69718 104.04378 -410.15508 0 1568800 -410.15551 -410.15551 -0.92515716 -0.57444393 -1.4281435 -0.772884 -410.15551 0 1568900 -410.15551 -410.15551 0.038138832 0.094968741 -0.013388937 0.032836691 -410.15551 0 1568997 -410.15551 -410.15551 -0.003011419 -0.022581707 0.041883004 -0.028335553 -410.15551 0 Loop time of 0.787657 on 1 procs for 306 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.154028287 -410.155511654 -410.155511654 Force two-norm initial, final = 0.611182 4.78788e-05 Force max component initial, final = 0.523026 3.58688e-05 Final line search alpha, max atom move = 1 3.58688e-05 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6828 | 0.6828 | 0.6828 | 0.0 | 86.69 Neigh | 0.050284 | 0.050284 | 0.050284 | 0.0 | 6.38 Comm | 0.012006 | 0.012006 | 0.012006 | 0.0 | 1.52 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.04 Other | | 0.04216 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22840 ave 22840 max 22840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22840 Ave neighs/atom = 196.897 Neighbor list builds = 43 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 : 1568997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568997 -410.12167 -410.12167 179.48676 -161.67147 190.16349 509.96825 -410.12167 0 1569000 -410.12182 -410.12182 -99.434701 61.029936 -377.68722 18.353177 -410.12182 0 1569100 -410.12263 -410.12263 6.7891367 -0.82605448 12.358927 8.8345379 -410.12263 0 1569200 -410.12263 -410.12263 0.69633576 0.086545985 1.5283304 0.4741309 -410.12263 0 1569300 -410.12263 -410.12263 0.16367628 0.13142331 0.032563142 0.3270424 -410.12263 0 1569400 -410.12263 -410.12263 -6.4812731e-05 0.00043375973 -0.00021845602 -0.00040974191 -410.12263 0 1569500 -410.12263 -410.12263 -8.0263287e-08 5.5031881e-09 3.0448495e-08 -2.7674154e-07 -410.12263 0 1569600 -410.12263 -410.12263 1.0475436e-09 -8.6188165e-10 4.5755524e-09 -5.7103989e-10 -410.12263 0 1569700 -410.12263 -410.12263 3.8541935e-10 -5.2925484e-10 1.7855933e-09 -1.0008039e-10 -410.12263 0 1569716 -410.12263 -410.12263 -4.3556416e-10 8.1546582e-10 -1.1656366e-09 -9.5652176e-10 -410.12263 0 Loop time of 1.37666 on 1 procs for 719 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.12167246 -410.122628719 -410.122628719 Force two-norm initial, final = 0.499558 1.86292e-12 Force max component initial, final = 0.436799 9.98453e-13 Final line search alpha, max atom move = 1 9.98453e-13 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2248 | 1.2248 | 1.2248 | 0.0 | 88.97 Neigh | 0.023694 | 0.023694 | 0.023694 | 0.0 | 1.72 Comm | 0.02392 | 0.02392 | 0.02392 | 0.0 | 1.74 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.06 Other | | 0.1033 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22828 ave 22828 max 22828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22828 Ave neighs/atom = 196.793 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 : 1569716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569716 -410.09988 -410.09988 123.38583 -97.206519 116.32077 351.04323 -410.09988 0 1569800 -410.10033 -410.10033 8.2750909 1.4413306 21.182681 2.2012608 -410.10033 0 1569900 -410.10033 -410.10033 -0.20809118 -0.12997469 -0.28661973 -0.20767912 -410.10033 0 1570000 -410.10033 -410.10033 0.018329631 -0.0014878424 0.055670325 0.00080641178 -410.10033 0 1570100 -410.10033 -410.10033 0.00059066577 -0.003805258 0.003926006 0.0016512493 -410.10033 0 1570200 -410.10033 -410.10033 1.9009321e-07 2.0480585e-06 1.7353507e-06 -3.2131296e-06 -410.10033 0 1570257 -410.10033 -410.10033 -1.4530251e-08 -7.3703e-09 1.1452961e-09 -3.736575e-08 -410.10033 0 Loop time of 0.705225 on 1 procs for 541 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.099880803 -410.100333953 -410.100333953 Force two-norm initial, final = 0.3366 5.6381e-11 Force max component initial, final = 0.300723 3.20085e-11 Final line search alpha, max atom move = 1 3.20085e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62151 | 0.62151 | 0.62151 | 0.0 | 88.13 Neigh | 0.015106 | 0.015106 | 0.015106 | 0.0 | 2.14 Comm | 0.017098 | 0.017098 | 0.017098 | 0.0 | 2.42 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.08 Other | | 0.05083 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22816 ave 22816 max 22816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22816 Ave neighs/atom = 196.69 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570257 -410.08888 -410.08888 58.897369 -39.483318 47.380656 168.79477 -410.08888 0 1570300 -410.08899 -410.08899 1.9049892 0.29910477 2.9666967 2.4491661 -410.08899 0 1570400 -410.08899 -410.08899 -0.41657214 -0.77827262 -0.31181733 -0.15962647 -410.08899 0 1570500 -410.08899 -410.08899 0.29233312 0.26915124 0.26514713 0.34270099 -410.08899 0 1570600 -410.08899 -410.08899 -0.0025072077 -0.0024093526 -0.0021218027 -0.0029904679 -410.08899 0 1570700 -410.08899 -410.08899 2.3005309e-09 -2.1631135e-08 2.2415168e-08 6.1175592e-09 -410.08899 0 1570800 -410.08899 -410.08899 -4.9634477e-09 -5.2991842e-09 -8.8551509e-09 -7.36008e-10 -410.08899 0 1570887 -410.08899 -410.08899 5.0557771e-09 5.1310328e-09 5.7121646e-09 4.324134e-09 -410.08899 0 Loop time of 0.785294 on 1 procs for 630 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.08888002 -410.08899266 -410.08899266 Force two-norm initial, final = 0.158552 7.89565e-12 Force max component initial, final = 0.144614 4.89406e-12 Final line search alpha, max atom move = 1 4.89406e-12 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68496 | 0.68496 | 0.68496 | 0.0 | 87.22 Neigh | 0.013975 | 0.013975 | 0.013975 | 0.0 | 1.78 Comm | 0.028247 | 0.028247 | 0.028247 | 0.0 | 3.60 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.01 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.08 Other | | 0.05737 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22820 ave 22820 max 22820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22820 Ave neighs/atom = 196.724 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 : 1570887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570887 -410.08919 -410.08919 24.647005 44.471459 7.6670397 21.802517 -410.08919 0 1570900 -410.08919 -410.08919 -0.40292138 0.39787174 -1.2632394 -0.34339647 -410.08919 0 1571000 -410.08919 -410.08919 0.029331622 0.10121307 -0.15762424 0.14440604 -410.08919 0 1571100 -410.08919 -410.08919 -0.020003708 -0.012745696 -0.020889543 -0.026375884 -410.08919 0 1571200 -410.08919 -410.08919 -0.0041105796 -0.0016066433 -0.0080614504 -0.0026636453 -410.08919 0 1571300 -410.08919 -410.08919 -0.00018990715 -0.00018894286 -0.00018049737 -0.00020028123 -410.08919 0 1571384 -410.08919 -410.08919 2.6799825e-11 3.3108964e-09 -7.8381513e-09 4.6076544e-09 -410.08919 0 Loop time of 0.66744 on 1 procs for 497 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.089185397 -410.089190712 -410.089190712 Force two-norm initial, final = 0.0439883 1.93666e-11 Force max component initial, final = 0.0381028 6.71586e-12 Final line search alpha, max atom move = 1 6.71586e-12 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57331 | 0.57331 | 0.57331 | 0.0 | 85.90 Neigh | 0.0025818 | 0.0025818 | 0.0025818 | 0.0 | 0.39 Comm | 0.01565 | 0.01565 | 0.01565 | 0.0 | 2.34 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.012715 | 0.012715 | 0.012715 | 0.0 | 1.91 Other | | 0.06309 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22792 ave 22792 max 22792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22792 Ave neighs/atom = 196.483 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1571384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571384 -410.101 -410.101 25.455287 151.28297 -0.74998196 -74.167133 -410.101 0 1571400 -410.10107 -410.10107 9.2027236 12.858171 18.03699 -3.2869898 -410.10107 0 1571500 -410.10108 -410.10108 -0.38228321 -0.80011453 0.13277523 -0.47951034 -410.10108 0 1571600 -410.10108 -410.10108 -0.34498537 -0.050971036 0.011925678 -0.99591076 -410.10108 0 1571700 -410.10108 -410.10108 -0.040945445 -0.063929529 0.039767159 -0.098673967 -410.10108 0 1571747 -410.10108 -410.10108 0.001691041 -0.0020493121 2.5074776e-05 0.0070973603 -410.10108 0 Loop time of 0.394356 on 1 procs for 363 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 = -410.101003413 -410.101076934 -410.101076934 Force two-norm initial, final = 0.148952 1.01769e-05 Force max component initial, final = 0.129621 6.08144e-06 Final line search alpha, max atom move = 1 6.08144e-06 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34582 | 0.34582 | 0.34582 | 0.0 | 87.69 Neigh | 0.0047283 | 0.0047283 | 0.0047283 | 0.0 | 1.20 Comm | 0.01066 | 0.01066 | 0.01066 | 0.0 | 2.70 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.02 Modify | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.08 Other | | 0.03274 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1571747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571747 -410.12384 -410.12384 3.0421151 249.95594 -50.36311 -190.46648 -410.12384 0 1571800 -410.12413 -410.12413 1.2890072 1.3102256 3.1526063 -0.59581017 -410.12413 0 1571900 -410.12414 -410.12414 -1.0091675 -1.1180447 -1.467511 -0.44194697 -410.12414 0 1572000 -410.12414 -410.12414 0.039491662 -0.47644255 -0.7630306 1.3579481 -410.12414 0 1572100 -410.12414 -410.12414 0.14795065 0.47438538 0.18108514 -0.21161857 -410.12414 0 1572200 -410.12414 -410.12414 -0.039884245 -0.047645468 -0.043262984 -0.028744283 -410.12414 0 1572243 -410.12414 -410.12414 0.0019777871 -0.00019253064 0.00026325479 0.0058626372 -410.12414 0 Loop time of 0.635004 on 1 procs for 496 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.123841144 -410.124137201 -410.124137201 Force two-norm initial, final = 0.281463 5.94839e-06 Force max component initial, final = 0.214167 5.02366e-06 Final line search alpha, max atom move = 1 5.02366e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56309 | 0.56309 | 0.56309 | 0.0 | 88.67 Neigh | 0.010841 | 0.010841 | 0.010841 | 0.0 | 1.71 Comm | 0.015154 | 0.015154 | 0.015154 | 0.0 | 2.39 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.07 Other | | 0.04536 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 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 : 1572243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572243 -410.1568 -410.1568 -22.157625 339.52807 -109.01649 -296.98445 -410.1568 0 1572300 -410.15742 -410.15742 -3.096482 -3.8435094 -2.6188803 -2.8270563 -410.15742 0 1572400 -410.15743 -410.15743 -0.69205935 -0.76533364 -0.30710246 -1.003742 -410.15743 0 1572500 -410.15743 -410.15743 -0.033175519 -0.069923101 -0.016494899 -0.013108556 -410.15743 0 1572600 -410.15743 -410.15743 -0.00010774289 -0.0093905826 0.0013230275 0.0077443265 -410.15743 0 1572635 -410.15743 -410.15743 -0.0021300187 -0.0058435658 -0.00084931695 0.00030282648 -410.15743 0 Loop time of 0.454581 on 1 procs for 392 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.156804514 -410.157429625 -410.157429625 Force two-norm initial, final = 0.409824 5.18676e-06 Force max component initial, final = 0.29091 5.00547e-06 Final line search alpha, max atom move = 1 5.00547e-06 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38809 | 0.38809 | 0.38809 | 0.0 | 85.37 Neigh | 0.015591 | 0.015591 | 0.015591 | 0.0 | 3.43 Comm | 0.012879 | 0.012879 | 0.012879 | 0.0 | 2.83 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.09 Other | | 0.03754 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22816 ave 22816 max 22816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22816 Ave neighs/atom = 196.69 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 : 1572635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572635 -410.19784 -410.19784 -103.54695 313.02644 -196.47306 -427.19423 -410.19784 0 1572700 -410.19892 -410.19892 21.272916 21.660449 20.748673 21.409625 -410.19892 0 1572800 -410.19894 -410.19894 10.186226 13.192622 12.848055 4.5180005 -410.19894 0 1572900 -410.19896 -410.19896 4.8950513 7.2463207 6.9725649 0.46626837 -410.19896 0 1573000 -410.19896 -410.19896 2.360768 0.90946645 1.0558359 5.1170017 -410.19896 0 1573100 -410.19896 -410.19896 0.37028749 0.64580261 -0.30221177 0.76727164 -410.19896 0 1573200 -410.19896 -410.19896 0.071513558 -0.085410132 0.32206482 -0.022114011 -410.19896 0 1573300 -410.19896 -410.19896 0.22760101 0.3542531 0.21160533 0.11694462 -410.19896 0 1573400 -410.19896 -410.19896 0.001491541 0.0064200561 -0.00077250682 -0.0011729264 -410.19896 0 1573500 -410.19896 -410.19896 -1.3818263e-05 1.4000292e-06 -3.2247982e-05 -1.0606835e-05 -410.19896 0 1573600 -410.19896 -410.19896 -7.9820641e-08 -7.6222667e-08 -7.0608478e-07 5.4284552e-07 -410.19896 0 1573700 -410.19896 -410.19896 -1.4803799e-08 -8.1334653e-08 5.609392e-08 -1.9170664e-08 -410.19896 0 1573800 -410.19896 -410.19896 5.5007319e-10 -4.5077074e-09 4.6545546e-10 5.6924715e-09 -410.19896 0 1573817 -410.19896 -410.19896 -3.8921326e-09 -5.8079629e-09 -2.368456e-09 -3.499979e-09 -410.19896 0 Loop time of 1.60998 on 1 procs for 1182 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.197844772 -410.198960749 -410.198960749 Force two-norm initial, final = 0.501002 6.51859e-12 Force max component initial, final = 0.36601 4.9744e-12 Final line search alpha, max atom move = 1 4.9744e-12 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2692 | 1.2692 | 1.2692 | 0.0 | 78.83 Neigh | 0.14862 | 0.14862 | 0.14862 | 0.0 | 9.23 Comm | 0.061037 | 0.061037 | 0.061037 | 0.0 | 3.79 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Modify | 0.0011814 | 0.0011814 | 0.0011814 | 0.0 | 0.07 Other | | 0.1297 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22852 ave 22852 max 22852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22852 Ave neighs/atom = 197 Neighbor list builds = 286 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573817 -410.2437 -410.2437 -156.59267 294.90051 -246.12533 -518.55318 -410.2437 0 1573900 -410.24521 -410.24521 4.295715 6.4547716 4.4237749 2.0085987 -410.24521 0 1574000 -410.24522 -410.24522 0.39390035 2.26398 -0.85255023 -0.22972878 -410.24522 0 1574100 -410.24522 -410.24522 -0.44017246 -0.74430697 -0.49531257 -0.08089785 -410.24522 0 1574200 -410.24522 -410.24522 0.011854005 0.027404073 0.027070253 -0.018912309 -410.24522 0 1574300 -410.24522 -410.24522 -0.0012320787 -0.0035413069 -0.0018072048 0.0016522756 -410.24522 0 1574346 -410.24522 -410.24522 0.00047503136 0.00052392943 0.00030183064 0.00059933401 -410.24522 0 Loop time of 0.632448 on 1 procs for 529 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.243701193 -410.245220756 -410.245220756 Force two-norm initial, final = 0.572572 8.82147e-07 Force max component initial, final = 0.444239 5.13486e-07 Final line search alpha, max atom move = 1 5.13486e-07 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.533 | 0.533 | 0.533 | 0.0 | 84.28 Neigh | 0.029056 | 0.029056 | 0.029056 | 0.0 | 4.59 Comm | 0.018467 | 0.018467 | 0.018467 | 0.0 | 2.92 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.08 Other | | 0.0513 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22860 ave 22860 max 22860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22860 Ave neighs/atom = 197.069 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 : 1574346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574346 -410.29057 -410.29057 -174.90593 292.10914 -250.71111 -566.11581 -410.29057 0 1574400 -410.29225 -410.29225 11.02837 7.4870795 36.892529 -11.294499 -410.29225 0 1574500 -410.2923 -410.2923 0.18774378 -1.0383512 1.8716875 -0.27010496 -410.2923 0 1574600 -410.2923 -410.2923 0.040095632 0.40753192 0.10017244 -0.38741746 -410.2923 0 1574700 -410.2923 -410.2923 0.0066268362 0.0076144365 0.0089556149 0.0033104573 -410.2923 0 1574800 -410.2923 -410.2923 0.0032138832 0.0028328124 0.0033352715 0.0034735659 -410.2923 0 1574819 -410.2923 -410.2923 -0.0046207456 -0.0015965756 -0.0068527814 -0.0054128798 -410.2923 0 Loop time of 0.554662 on 1 procs for 473 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.290571902 -410.292296763 -410.292296763 Force two-norm initial, final = 0.606676 7.65955e-06 Force max component initial, final = 0.484915 5.86996e-06 Final line search alpha, max atom move = 1 5.86996e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4712 | 0.4712 | 0.4712 | 0.0 | 84.95 Neigh | 0.02123 | 0.02123 | 0.02123 | 0.0 | 3.83 Comm | 0.01619 | 0.01619 | 0.01619 | 0.0 | 2.92 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.09 Other | | 0.04542 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22848 ave 22848 max 22848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22848 Ave neighs/atom = 196.966 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 : 1574819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574819 -410.3347 -410.3347 -170.6014 289.58519 -249.68646 -551.70294 -410.3347 0 1574900 -410.33628 -410.33628 -9.1487127 -8.7404271 -13.038058 -5.6676528 -410.33628 0 1575000 -410.33628 -410.33628 2.3895013 2.753134 4.5928809 -0.17751084 -410.33628 0 1575100 -410.33628 -410.33628 0.055703319 0.041810212 0.12011708 0.0051826689 -410.33628 0 1575200 -410.33628 -410.33628 -0.021737465 -0.095098902 -0.11158644 0.14147295 -410.33628 0 1575300 -410.33628 -410.33628 -0.015206103 -0.0086794254 -0.040288302 0.003349418 -410.33628 0 1575307 -410.33628 -410.33628 0.0072163138 0.012352786 0.0098969894 -0.00060083377 -410.33628 0 Loop time of 0.571552 on 1 procs for 488 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 = -410.334697941 -410.336283051 -410.336283051 Force two-norm initial, final = 0.593406 1.6743e-05 Force max component initial, final = 0.472496 1.05748e-05 Final line search alpha, max atom move = 1 1.05748e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48131 | 0.48131 | 0.48131 | 0.0 | 84.21 Neigh | 0.028903 | 0.028903 | 0.028903 | 0.0 | 5.06 Comm | 0.016757 | 0.016757 | 0.016757 | 0.0 | 2.93 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.08 Other | | 0.04401 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22661 ave 22661 max 22661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22661 Ave neighs/atom = 195.353 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 : 1575307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575307 -410.37087 -410.37087 -128.64054 283.34903 -240.42555 -428.84511 -410.37087 0 1575400 -410.37189 -410.37189 8.6758527 6.3794757 8.3719065 11.276176 -410.37189 0 1575500 -410.37191 -410.37191 -0.43013445 -0.76077503 -0.92713285 0.39750453 -410.37191 0 1575600 -410.37191 -410.37191 0.20737597 0.39136841 0.45404317 -0.22328368 -410.37191 0 1575700 -410.37191 -410.37191 -0.13691592 -0.53186899 -0.20681955 0.32794078 -410.37191 0 1575769 -410.37191 -410.37191 -0.019233419 -0.031721519 -0.048147168 0.022168431 -410.37191 0 Loop time of 0.579909 on 1 procs for 462 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.370872924 -410.371907712 -410.371907712 Force two-norm initial, final = 0.500398 6.59129e-05 Force max component initial, final = 0.367224 4.12323e-05 Final line search alpha, max atom move = 1 4.12323e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45262 | 0.45262 | 0.45262 | 0.0 | 78.05 Neigh | 0.06458 | 0.06458 | 0.06458 | 0.0 | 11.14 Comm | 0.018811 | 0.018811 | 0.018811 | 0.0 | 3.24 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.08 Other | | 0.04334 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22652 ave 22652 max 22652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22652 Ave neighs/atom = 195.276 Neighbor list builds = 136 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 : 1575769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575769 -410.39345 -410.39345 -71.515247 240.08619 -220.04009 -234.59184 -410.39345 0 1575800 -410.39382 -410.39382 12.315597 -1.2698056 -9.4365361 47.653132 -410.39382 0 1575900 -410.39385 -410.39385 5.4603264 3.3466249 -0.30649083 13.340845 -410.39385 0 1576000 -410.39385 -410.39385 3.1953815 2.308389 1.5259612 5.7517943 -410.39385 0 1576100 -410.39385 -410.39385 2.6257119 1.6157803 0.53957365 5.7217816 -410.39385 0 1576200 -410.39385 -410.39385 0.79269172 0.38617087 -0.11790736 2.1098117 -410.39385 0 1576300 -410.39385 -410.39385 0.75352926 0.4615643 0.1458735 1.65315 -410.39385 0 1576400 -410.39385 -410.39385 0.65463627 0.38633821 0.084322086 1.4932485 -410.39385 0 1576500 -410.39385 -410.39385 -0.17660648 -0.11767696 -0.060100934 -0.35204153 -410.39385 0 1576600 -410.39385 -410.39385 -0.21835254 -0.13727872 -0.049886763 -0.46789214 -410.39385 0 1576700 -410.39385 -410.39385 -0.064280675 -0.10690366 -0.19940688 0.11346852 -410.39385 0 1576800 -410.39385 -410.39385 0.032529176 0.037228528 0.033277346 0.027081656 -410.39385 0 1576900 -410.39385 -410.39385 -0.0059622554 -0.00030971223 -0.012152421 -0.0054246326 -410.39385 0 1577000 -410.39385 -410.39385 -0.0015346044 0.00014960688 -0.0047031009 -5.0319093e-05 -410.39385 0 1577100 -410.39385 -410.39385 -0.001787129 0.00089020513 -0.0025846411 -0.0036669511 -410.39385 0 1577140 -410.39385 -410.39385 -0.0020502895 -0.0010280857 -0.002624546 -0.0024982366 -410.39385 0 Loop time of 1.67418 on 1 procs for 1371 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.393454255 -410.393853039 -410.393853039 Force two-norm initial, final = 0.351652 4.00314e-06 Force max component initial, final = 0.205567 2.24744e-06 Final line search alpha, max atom move = 1 2.24744e-06 Iterations, force evaluations = 1371 2742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3759 | 1.3759 | 1.3759 | 0.0 | 82.18 Neigh | 0.11653 | 0.11653 | 0.11653 | 0.0 | 6.96 Comm | 0.049592 | 0.049592 | 0.049592 | 0.0 | 2.96 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.02 Modify | 0.0013564 | 0.0013564 | 0.0013564 | 0.0 | 0.08 Other | | 0.1305 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22664 ave 22664 max 22664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22664 Ave neighs/atom = 195.379 Neighbor list builds = 224 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 : 1577140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577140 -410.39666 -410.39666 5.834215 219.32431 -187.04252 -14.779148 -410.39666 0 1577200 -410.39671 -410.39671 1.3772617 0.82383138 0.69942996 2.6085236 -410.39671 0 1577300 -410.39671 -410.39671 0.74555364 0.41141093 0.20650628 1.6187437 -410.39671 0 1577400 -410.39671 -410.39671 0.54185603 0.32075462 0.1826678 1.1221457 -410.39671 0 1577500 -410.39671 -410.39671 -0.55498607 -0.46306781 -0.45513048 -0.74675993 -410.39671 0 1577600 -410.39671 -410.39671 -0.10813742 0.020072658 -0.084906768 -0.25957815 -410.39671 0 1577700 -410.39671 -410.39671 0.080677516 0.14509999 0.061999021 0.034933536 -410.39671 0 1577800 -410.39671 -410.39671 -0.079846373 -0.21936133 -0.0040060751 -0.01617171 -410.39671 0 1577900 -410.39671 -410.39671 -0.00017281624 0.00030958984 -0.00097381829 0.00014577974 -410.39671 0 1577918 -410.39671 -410.39671 -0.0019981772 -0.0032411411 -0.0019974667 -0.0007559238 -410.39671 0 Loop time of 0.838216 on 1 procs for 778 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.396660699 -410.396708436 -410.396708436 Force two-norm initial, final = 0.247931 3.37899e-06 Force max component initial, final = 0.187783 2.77461e-06 Final line search alpha, max atom move = 1 2.77461e-06 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73749 | 0.73749 | 0.73749 | 0.0 | 87.98 Neigh | 0.0083625 | 0.0083625 | 0.0083625 | 0.0 | 1.00 Comm | 0.022806 | 0.022806 | 0.022806 | 0.0 | 2.72 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.09 Other | | 0.06868 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22684 ave 22684 max 22684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22684 Ave neighs/atom = 195.552 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1577918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577918 -410.37648 -410.37648 42.293125 118.18324 -167.13849 175.83463 -410.37648 0 1578000 -410.37673 -410.37673 -1.2085987 -1.1071459 -2.3489401 -0.16971017 -410.37673 0 1578100 -410.37673 -410.37673 0.10551671 0.042935662 0.13823058 0.1353839 -410.37673 0 1578200 -410.37673 -410.37673 0.012109761 -0.0086383635 0.0065088567 0.038458789 -410.37673 0 1578300 -410.37673 -410.37673 -2.8319305e-05 -0.0013324889 -0.00026545055 0.0015129815 -410.37673 0 1578400 -410.37673 -410.37673 1.6461839e-06 1.9530519e-06 1.107584e-06 1.8779158e-06 -410.37673 0 1578500 -410.37673 -410.37673 -8.1235896e-10 5.1001503e-09 -2.9545074e-09 -4.5827197e-09 -410.37673 0 1578600 -410.37673 -410.37673 -1.4872717e-09 -7.1385091e-10 4.6083463e-09 -8.3563104e-09 -410.37673 0 1578636 -410.37673 -410.37673 -5.162578e-09 -3.3569773e-09 -3.3378245e-09 -8.7929322e-09 -410.37673 0 Loop time of 0.809988 on 1 procs for 718 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.376480569 -410.376730777 -410.376730777 Force two-norm initial, final = 0.240032 9.41667e-12 Force max component initial, final = 0.15055 7.52822e-12 Final line search alpha, max atom move = 1 7.52822e-12 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70967 | 0.70967 | 0.70967 | 0.0 | 87.62 Neigh | 0.0094252 | 0.0094252 | 0.0094252 | 0.0 | 1.16 Comm | 0.022138 | 0.022138 | 0.022138 | 0.0 | 2.73 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.09 Other | | 0.06789 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22828 ave 22828 max 22828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22828 Ave neighs/atom = 196.793 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 : 1578636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578636 -410.33324 -410.33324 87.308383 17.325539 -147.16227 391.76188 -410.33324 0 1578700 -410.33431 -410.33431 6.9320379 6.4153469 5.1532326 9.2275342 -410.33431 0 1578800 -410.33432 -410.33432 1.2296857 2.667859 -0.27686692 1.298065 -410.33432 0 1578900 -410.33432 -410.33432 0.14901217 0.27495825 -0.0024834127 0.17456168 -410.33432 0 1579000 -410.33432 -410.33432 -0.10148743 -0.16436668 -0.07804955 -0.062046052 -410.33432 0 1579100 -410.33432 -410.33432 0.002005188 0.0033797521 0.0043351272 -0.0016993152 -410.33432 0 1579200 -410.33432 -410.33432 0.003301752 0.0036481516 0.0028108366 0.0034462677 -410.33432 0 1579300 -410.33432 -410.33432 -2.7380877e-06 -1.6497151e-06 -3.6886761e-06 -2.8758718e-06 -410.33432 0 1579400 -410.33432 -410.33432 5.5909881e-09 2.8484937e-08 -4.671924e-09 -7.0400485e-09 -410.33432 0 1579406 -410.33432 -410.33432 1.0185774e-08 5.8594304e-08 1.7283304e-08 -4.5320285e-08 -410.33432 0 Loop time of 1.08824 on 1 procs for 770 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.33324013 -410.334316752 -410.334316752 Force two-norm initial, final = 0.383699 6.7104e-11 Force max component initial, final = 0.33544 5.01752e-11 Final line search alpha, max atom move = 1 5.01752e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96722 | 0.96722 | 0.96722 | 0.0 | 88.88 Neigh | 0.019979 | 0.019979 | 0.019979 | 0.0 | 1.84 Comm | 0.025332 | 0.025332 | 0.025332 | 0.0 | 2.33 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.07 Other | | 0.0748 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22824 ave 22824 max 22824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22824 Ave neighs/atom = 196.759 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 : 1579406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579406 -410.27224 -410.27224 129.91211 -99.584998 -125.92572 615.24703 -410.27224 0 1579500 -410.27457 -410.27457 8.2185393 7.6192759 -0.94909886 17.985441 -410.27457 0 1579600 -410.27457 -410.27457 0.54412034 0.42277895 0.46417803 0.74540404 -410.27457 0 1579700 -410.27457 -410.27457 0.034837465 0.066619798 0.034206657 0.0036859408 -410.27457 0 1579800 -410.27457 -410.27457 0.010173542 0.018517259 0.015577058 -0.0035736907 -410.27457 0 1579900 -410.27457 -410.27457 -1.8139368e-05 -1.2564023e-05 -6.9271799e-06 -3.4926901e-05 -410.27457 0 1580000 -410.27457 -410.27457 3.7652134e-07 2.11118e-06 4.9284031e-08 -1.0309001e-06 -410.27457 0 1580092 -410.27457 -410.27457 3.2060316e-09 2.6016704e-09 -6.1437057e-09 1.316013e-08 -410.27457 0 Loop time of 0.815498 on 1 procs for 686 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.272240859 -410.274570421 -410.274570421 Force two-norm initial, final = 0.579949 1.70181e-11 Force max component initial, final = 0.526835 1.12672e-11 Final line search alpha, max atom move = 1 1.12672e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69534 | 0.69534 | 0.69534 | 0.0 | 85.27 Neigh | 0.029155 | 0.029155 | 0.029155 | 0.0 | 3.58 Comm | 0.022994 | 0.022994 | 0.022994 | 0.0 | 2.82 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.09 Other | | 0.06714 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22800 ave 22800 max 22800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22800 Ave neighs/atom = 196.552 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 : 1580092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580092 -410.19954 -410.19954 188.82289 -183.73285 -74.565344 824.76687 -410.19954 0 1580100 -410.20237 -410.20237 98.37683 52.31143 163.05496 79.764096 -410.20237 0 1580200 -410.20321 -410.20321 -3.622398 14.722687 8.5159391 -34.10582 -410.20321 0 1580300 -410.20323 -410.20323 0.47714806 1.9042752 -0.63732863 0.16449766 -410.20323 0 1580400 -410.20323 -410.20323 -0.061678264 -0.034578315 -0.12840893 -0.022047548 -410.20323 0 1580500 -410.20323 -410.20323 0.18516416 0.24599415 0.16763199 0.14186635 -410.20323 0 1580600 -410.20323 -410.20323 0.026344293 0.039606607 0.023873291 0.015552982 -410.20323 0 1580660 -410.20323 -410.20323 -0.0069822707 -0.014035955 0.017655473 -0.02456633 -410.20323 0 Loop time of 0.767911 on 1 procs for 568 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.199536545 -410.203232844 -410.203232844 Force two-norm initial, final = 0.767929 3.32664e-05 Force max component initial, final = 0.706336 2.10351e-05 Final line search alpha, max atom move = 1 2.10351e-05 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65182 | 0.65182 | 0.65182 | 0.0 | 84.88 Neigh | 0.038497 | 0.038497 | 0.038497 | 0.0 | 5.01 Comm | 0.020458 | 0.020458 | 0.020458 | 0.0 | 2.66 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.08 Other | | 0.0564 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22780 ave 22780 max 22780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22780 Ave neighs/atom = 196.379 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 : 1580660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580660 -410.12131 -410.12131 219.55223 -229.43736 -66.266503 954.36054 -410.12131 0 1580700 -410.12565 -410.12565 81.636362 31.123463 79.377607 134.40802 -410.12565 0 1580800 -410.12588 -410.12588 0.72082316 -1.8861722 2.1995567 1.8490849 -410.12588 0 1580900 -410.12588 -410.12588 -0.70053052 -0.45593265 -0.36183976 -1.2838191 -410.12588 0 1581000 -410.12588 -410.12588 -0.49559275 -0.3175352 -1.487596 0.31835295 -410.12588 0 1581100 -410.12588 -410.12588 -0.00024294779 -0.011192594 0.027469033 -0.017005282 -410.12588 0 1581200 -410.12588 -410.12588 -0.00099680934 -0.0010857603 0.00039816927 -0.002302837 -410.12588 0 1581300 -410.12588 -410.12588 -1.0758375e-06 -4.4537628e-06 -2.5047249e-06 3.7309753e-06 -410.12588 0 1581400 -410.12588 -410.12588 -4.5775697e-07 -5.3573386e-07 -3.4712959e-07 -4.9040746e-07 -410.12588 0 1581500 -410.12588 -410.12588 4.9783952e-09 2.8664175e-09 8.0033836e-09 4.0653844e-09 -410.12588 0 1581536 -410.12588 -410.12588 1.5942347e-10 -1.3113408e-10 -9.3344219e-10 1.5428467e-09 -410.12588 0 Loop time of 1.05466 on 1 procs for 876 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 = -410.12130925 -410.125882686 -410.125882686 Force two-norm initial, final = 0.886803 2.05208e-12 Force max component initial, final = 0.817479 1.3213e-12 Final line search alpha, max atom move = 1 1.3213e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89585 | 0.89585 | 0.89585 | 0.0 | 84.94 Neigh | 0.042945 | 0.042945 | 0.042945 | 0.0 | 4.07 Comm | 0.029864 | 0.029864 | 0.029864 | 0.0 | 2.83 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.08 Other | | 0.08493 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22752 ave 22752 max 22752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22752 Ave neighs/atom = 196.138 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 : 1581536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581536 -410.04213 -410.04213 212.10871 -322.6861 -48.052801 1007.065 -410.04213 0 1581600 -410.04684 -410.04684 9.2685472 17.087149 -9.5914454 20.309938 -410.04684 0 1581700 -410.04689 -410.04689 -0.99121049 -1.1155763 -0.37369287 -1.4843623 -410.04689 0 1581800 -410.04689 -410.04689 -0.060674671 0.039765036 -0.02706107 -0.19472798 -410.04689 0 1581900 -410.04689 -410.04689 -0.00047314326 -0.00052761358 -0.014014812 0.013122996 -410.04689 0 1582000 -410.04689 -410.04689 -0.00044091787 -0.0012054054 0.000104497 -0.00022184525 -410.04689 0 1582100 -410.04689 -410.04689 -1.5632672e-06 2.6334194e-05 -2.20094e-05 -9.0145956e-06 -410.04689 0 1582200 -410.04689 -410.04689 -3.5182057e-07 -1.8933474e-06 5.1433203e-07 3.2355364e-07 -410.04689 0 1582300 -410.04689 -410.04689 1.7641273e-08 -3.6376423e-08 -1.0093362e-08 9.9393602e-08 -410.04689 0 1582371 -410.04689 -410.04689 -3.3072479e-09 -1.1362339e-09 -7.1683657e-09 -1.6171442e-09 -410.04689 0 Loop time of 1.197 on 1 procs for 835 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.042125001 -410.046893653 -410.046893653 Force two-norm initial, final = 0.949612 6.65315e-12 Force max component initial, final = 0.862812 6.1425e-12 Final line search alpha, max atom move = 1 6.1425e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0192 | 1.0192 | 1.0192 | 0.0 | 85.15 Neigh | 0.017863 | 0.017863 | 0.017863 | 0.0 | 1.49 Comm | 0.042254 | 0.042254 | 0.042254 | 0.0 | 3.53 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.08 Other | | 0.1166 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22756 ave 22756 max 22756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22756 Ave neighs/atom = 196.172 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1582371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582371 -409.96552 -409.96552 189.35581 -346.0972 -51.85862 966.02326 -409.96552 0 1582400 -409.96966 -409.96966 30.110079 5.7176923 42.772015 41.840529 -409.96966 0 1582500 -409.96983 -409.96983 -1.8479991 0.2935839 3.260907 -9.0984883 -409.96983 0 1582600 -409.96983 -409.96983 -2.8862505 -5.8340251 -5.028418 2.2036917 -409.96983 0 1582700 -409.96984 -409.96984 0.5161667 0.47850388 0.23246839 0.83752783 -409.96984 0 1582800 -409.96984 -409.96984 -0.28324031 -0.65988431 0.046369852 -0.23620646 -409.96984 0 1582900 -409.96984 -409.96984 -0.027327325 0.00088711905 -0.061861303 -0.02100779 -409.96984 0 1583000 -409.96984 -409.96984 -0.00025670779 -0.00036163025 5.7387824e-05 -0.00046588094 -409.96984 0 1583100 -409.96984 -409.96984 3.4723516e-05 3.4924575e-05 3.4062646e-05 3.5183326e-05 -409.96984 0 1583200 -409.96984 -409.96984 -4.5251729e-08 -1.0234083e-07 -1.4033154e-08 -1.9381197e-08 -409.96984 0 1583300 -409.96984 -409.96984 2.9449994e-09 3.5439433e-09 9.6872887e-10 4.3223261e-09 -409.96984 0 1583310 -409.96984 -409.96984 -4.5408112e-09 -1.5395122e-09 -6.4139084e-09 -5.6690131e-09 -409.96984 0 Loop time of 1.10298 on 1 procs for 939 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.965522659 -409.969835435 -409.969835435 Force two-norm initial, final = 0.921004 7.54859e-12 Force max component initial, final = 0.827821 5.49707e-12 Final line search alpha, max atom move = 1 5.49707e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91891 | 0.91891 | 0.91891 | 0.0 | 83.31 Neigh | 0.064878 | 0.064878 | 0.064878 | 0.0 | 5.88 Comm | 0.03203 | 0.03203 | 0.03203 | 0.0 | 2.90 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.08 Other | | 0.08603 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22992 ave 22992 max 22992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22992 Ave neighs/atom = 198.207 Neighbor list builds = 125 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 : 1583310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583310 -409.89464 -409.89464 131.52425 -388.53774 -78.988572 862.09905 -409.89464 0 1583400 -409.89809 -409.89809 -5.6406368 10.641961 -16.981019 -10.582853 -409.89809 0 1583500 -409.8981 -409.8981 -0.37140891 -0.97306063 0.6082782 -0.74944431 -409.8981 0 1583600 -409.8981 -409.8981 -0.024133538 -0.029672523 -0.01767046 -0.02505763 -409.8981 0 1583700 -409.8981 -409.8981 4.1784341e-05 -0.00042879902 -0.00038064713 0.00093479917 -409.8981 0 1583800 -409.8981 -409.8981 3.5339255e-07 7.2230251e-07 1.3582212e-06 -1.0203461e-06 -409.8981 0 1583838 -409.8981 -409.8981 -1.8150116e-08 -3.1049525e-08 -2.0658545e-08 -2.742278e-09 -409.8981 0 Loop time of 0.625238 on 1 procs for 528 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.894639708 -409.898102012 -409.898102012 Force two-norm initial, final = 0.849178 4.2629e-11 Force max component initial, final = 0.738902 2.66233e-11 Final line search alpha, max atom move = 1 2.66233e-11 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53114 | 0.53114 | 0.53114 | 0.0 | 84.95 Neigh | 0.024963 | 0.024963 | 0.024963 | 0.0 | 3.99 Comm | 0.017799 | 0.017799 | 0.017799 | 0.0 | 2.85 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.09 Other | | 0.0507 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22992 ave 22992 max 22992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22992 Ave neighs/atom = 198.207 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 : 1583838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583838 -409.83171 -409.83171 103.50303 -354.5147 -78.346221 743.37003 -409.83171 0 1583900 -409.8343 -409.8343 0.96304452 4.0134917 9.2172766 -10.341635 -409.8343 0 1584000 -409.83434 -409.83434 -0.093259849 0.81673974 -1.7231332 0.62661397 -409.83434 0 1584100 -409.83434 -409.83434 0.13540261 -0.3913381 0.28782494 0.50972101 -409.83434 0 1584200 -409.83434 -409.83434 -0.0098574544 -0.034142 -0.015952747 0.020522384 -409.83434 0 1584300 -409.83434 -409.83434 -0.00059011175 0.0091268645 0.0035241154 -0.014421315 -409.83434 0 1584302 -409.83434 -409.83434 0.001970806 0.0040304248 -0.0029802901 0.0048622832 -409.83434 0 Loop time of 0.544008 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 = -409.831710775 -409.834342434 -409.834342434 Force two-norm initial, final = 0.740724 6.16214e-06 Force max component initial, final = 0.637232 4.16725e-06 Final line search alpha, max atom move = 1 4.16725e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45239 | 0.45239 | 0.45239 | 0.0 | 83.16 Neigh | 0.032098 | 0.032098 | 0.032098 | 0.0 | 5.90 Comm | 0.01611 | 0.01611 | 0.01611 | 0.0 | 2.96 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.09 Other | | 0.0428 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22996 ave 22996 max 22996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22996 Ave neighs/atom = 198.241 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 : 1584302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584302 -409.77874 -409.77874 71.161299 -307.18417 -79.551615 600.21968 -409.77874 0 1584400 -409.78052 -409.78052 -2.0504489 2.6748981 9.6054056 -18.43165 -409.78052 0 1584500 -409.78052 -409.78052 -0.69312025 -0.71777717 -1.5088471 0.14726348 -409.78052 0 1584600 -409.78052 -409.78052 -0.13284926 -0.0026134839 -0.21102729 -0.184907 -409.78052 0 1584700 -409.78052 -409.78052 -1.3321268e-05 0.022099768 0.00025677596 -0.022396508 -409.78052 0 1584729 -409.78052 -409.78052 0.0011759984 0.0032152197 0.005184896 -0.0048721206 -409.78052 0 Loop time of 0.540988 on 1 procs for 427 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 = -409.778737553 -409.780523298 -409.780523298 Force two-norm initial, final = 0.608526 6.70641e-06 Force max component initial, final = 0.514585 4.44551e-06 Final line search alpha, max atom move = 1 4.44551e-06 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45039 | 0.45039 | 0.45039 | 0.0 | 83.25 Neigh | 0.031305 | 0.031305 | 0.031305 | 0.0 | 5.79 Comm | 0.015648 | 0.015648 | 0.015648 | 0.0 | 2.89 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.08 Other | | 0.04308 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22988 ave 22988 max 22988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22988 Ave neighs/atom = 198.172 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 : 1584729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584729 -409.737 -409.737 46.217965 -242.92051 -75.410622 456.98503 -409.737 0 1584800 -409.73806 -409.73806 9.7057325 11.307519 -7.9342208 25.7439 -409.73806 0 1584900 -409.73807 -409.73807 1.2601455 2.8276818 1.9851729 -1.0324183 -409.73807 0 1585000 -409.73807 -409.73807 -0.10775361 -0.16812962 0.096833747 -0.25196497 -409.73807 0 1585100 -409.73807 -409.73807 0.094212654 0.034686127 0.13682195 0.11112989 -409.73807 0 1585200 -409.73807 -409.73807 2.3954494e-05 1.4813493e-05 3.0572381e-05 2.6477609e-05 -409.73807 0 1585300 -409.73807 -409.73807 -2.1351297e-08 9.1447713e-07 2.4644968e-07 -1.2249807e-06 -409.73807 0 1585400 -409.73807 -409.73807 2.6724357e-09 1.4528542e-08 -2.2854913e-09 -4.2257438e-09 -409.73807 0 1585500 -409.73807 -409.73807 6.2683072e-09 1.11431e-08 1.0058816e-08 -2.3969942e-09 -409.73807 0 1585600 -409.73807 -409.73807 3.9505556e-09 -2.3500092e-10 4.8187669e-09 7.2679009e-09 -409.73807 0 1585628 -409.73807 -409.73807 -3.9001968e-09 -5.5744818e-09 -6.7545601e-09 6.2845143e-10 -409.73807 0 Loop time of 1.04541 on 1 procs for 899 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 = -409.737001844 -409.7380715 -409.7380715 Force two-norm initial, final = 0.469273 7.68969e-12 Force max component initial, final = 0.391825 5.79182e-12 Final line search alpha, max atom move = 1 5.79182e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9146 | 0.9146 | 0.9146 | 0.0 | 87.49 Neigh | 0.014698 | 0.014698 | 0.014698 | 0.0 | 1.41 Comm | 0.028325 | 0.028325 | 0.028325 | 0.0 | 2.71 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00099277 | 0.00099277 | 0.00099277 | 0.0 | 0.09 Other | | 0.08661 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23008 ave 23008 max 23008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23008 Ave neighs/atom = 198.345 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585628 -409.70721 -409.70721 32.518814 -162.82055 -63.530498 323.90749 -409.70721 0 1585700 -409.70774 -409.70774 4.1195703 -2.4607776 14.013418 0.80607099 -409.70774 0 1585800 -409.70775 -409.70775 -0.7567787 -0.73768949 0.10066967 -1.6333163 -409.70775 0 1585900 -409.70775 -409.70775 -0.017418232 0.0079041338 -0.043240804 -0.016918024 -409.70775 0 1585912 -409.70775 -409.70775 -0.017568686 -0.078556179 0.033966191 -0.0081160707 -409.70775 0 Loop time of 0.342593 on 1 procs for 284 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 = -409.707207149 -409.707747516 -409.707747516 Force two-norm initial, final = 0.330564 7.42186e-05 Force max component initial, final = 0.277743 6.7369e-05 Final line search alpha, max atom move = 1 6.7369e-05 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28345 | 0.28345 | 0.28345 | 0.0 | 82.74 Neigh | 0.02119 | 0.02119 | 0.02119 | 0.0 | 6.19 Comm | 0.010178 | 0.010178 | 0.010178 | 0.0 | 2.97 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.09 Other | | 0.02742 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22988 ave 22988 max 22988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22988 Ave neighs/atom = 198.172 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 : 1585912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585912 -409.6898 -409.6898 17.401859 -80.520227 -52.550203 185.27601 -409.6898 0 1586000 -409.68998 -409.68998 0.77061803 -0.53489162 0.37443395 2.4723118 -409.68998 0 1586100 -409.68998 -409.68998 -0.23823451 -0.69074239 1.2181767 -1.2421378 -409.68998 0 1586200 -409.68998 -409.68998 0.031556981 -0.10970943 0.25431211 -0.04993174 -409.68998 0 1586300 -409.68998 -409.68998 0.0014127915 -0.0034699788 -0.024309653 0.032018007 -409.68998 0 1586400 -409.68998 -409.68998 2.3118198e-07 -1.5823177e-05 9.1217448e-06 7.3949786e-06 -409.68998 0 1586500 -409.68998 -409.68998 3.3879948e-09 -2.4209235e-07 7.8504741e-08 1.7375159e-07 -409.68998 0 1586506 -409.68998 -409.68998 -2.2681267e-08 2.1678225e-08 -2.1645828e-08 -6.8076198e-08 -409.68998 0 Loop time of 0.699434 on 1 procs for 594 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.689796275 -409.689979836 -409.689979836 Force two-norm initial, final = 0.187983 8.96471e-11 Force max component initial, final = 0.158878 5.83738e-11 Final line search alpha, max atom move = 1 5.83738e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60618 | 0.60618 | 0.60618 | 0.0 | 86.67 Neigh | 0.013173 | 0.013173 | 0.013173 | 0.0 | 1.88 Comm | 0.019644 | 0.019644 | 0.019644 | 0.0 | 2.81 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.09 Other | | 0.05971 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22984 ave 22984 max 22984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22984 Ave neighs/atom = 198.138 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 : 1586506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586506 -409.68498 -409.68498 1.6499777 2.8295131 -42.436438 44.556858 -409.68498 0 1586600 -409.685 -409.685 0.17322501 0.41887827 -0.14614436 0.24694113 -409.685 0 1586700 -409.685 -409.685 -0.095124913 0.12043884 -0.28552147 -0.12029211 -409.685 0 1586800 -409.685 -409.685 -0.027700741 -0.037702716 -0.018067023 -0.027332486 -409.685 0 1586900 -409.685 -409.685 0.00039591806 0.00027440436 0.00026318006 0.00065016975 -409.685 0 1587000 -409.685 -409.685 8.6050658e-07 1.3574313e-06 1.1463656e-06 7.7722812e-08 -409.685 0 1587100 -409.685 -409.685 2.6662786e-10 6.2216549e-09 2.9832364e-09 -8.4050077e-09 -409.685 0 1587148 -409.685 -409.685 2.1160903e-10 -1.1085244e-09 -9.4892691e-10 2.6922784e-09 -409.685 0 Loop time of 0.749687 on 1 procs for 642 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.684984132 -409.685002403 -409.685002403 Force two-norm initial, final = 0.0559144 3.77808e-12 Force max component initial, final = 0.0382095 2.30872e-12 Final line search alpha, max atom move = 1 2.30872e-12 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66094 | 0.66094 | 0.66094 | 0.0 | 88.16 Neigh | 0.0017481 | 0.0017481 | 0.0017481 | 0.0 | 0.23 Comm | 0.020507 | 0.020507 | 0.020507 | 0.0 | 2.74 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.09 Other | | 0.06568 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22992 ave 22992 max 22992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22992 Ave neighs/atom = 198.207 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1587148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587148 -409.69285 -409.69285 -13.496301 86.417083 -32.524883 -94.381103 -409.69285 0 1587200 -409.6929 -409.6929 2.2040671 0.31252791 3.2981382 3.0015352 -409.6929 0 1587300 -409.6929 -409.6929 -1.1332954 -0.9068771 -1.3888684 -1.1041407 -409.6929 0 1587400 -409.6929 -409.6929 -0.68166119 -0.78691061 -0.51494809 -0.74312488 -409.6929 0 1587500 -409.6929 -409.6929 0.0024106843 0.0031568896 -0.020191944 0.024267108 -409.6929 0 1587600 -409.6929 -409.6929 -0.030016954 -0.026951039 -0.028465115 -0.034634708 -409.6929 0 1587700 -409.6929 -409.6929 -0.00020266302 -0.00025204643 -0.00035851362 2.5709784e-06 -409.6929 0 1587800 -409.6929 -409.6929 -1.4213138e-07 1.1957891e-06 6.5813086e-07 -2.2803141e-06 -409.6929 0 1587900 -409.6929 -409.6929 7.6708045e-10 -4.4705931e-08 3.2550002e-08 1.445717e-08 -409.6929 0 1587957 -409.6929 -409.6929 -4.8253802e-09 -1.2828256e-08 -6.899178e-09 5.2512934e-09 -409.6929 0 Loop time of 0.904185 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 = -409.692849593 -409.69290053 -409.69290053 Force two-norm initial, final = 0.116836 1.39744e-11 Force max component initial, final = 0.0809365 1.1e-11 Final line search alpha, max atom move = 1 1.1e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79696 | 0.79696 | 0.79696 | 0.0 | 88.14 Neigh | 0.0049002 | 0.0049002 | 0.0049002 | 0.0 | 0.54 Comm | 0.024806 | 0.024806 | 0.024806 | 0.0 | 2.74 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.09 Other | | 0.07657 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22968 ave 22968 max 22968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22968 Ave neighs/atom = 198 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 : 1587957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587957 -409.71335 -409.71335 -26.798317 169.8651 -22.321035 -227.93902 -409.71335 0 1588000 -409.71361 -409.71361 -2.5055854 3.1635134 -3.3184864 -7.3617832 -409.71361 0 1588100 -409.71362 -409.71362 -0.29026491 -0.447217 -0.20375257 -0.21982515 -409.71362 0 1588200 -409.71362 -409.71362 -0.17629152 -0.47696025 -0.037948841 -0.013965472 -409.71362 0 1588300 -409.71362 -409.71362 -0.18943673 -0.01171745 -0.53682524 -0.01976749 -409.71362 0 1588400 -409.71362 -409.71362 -0.025509559 -0.030248136 -0.028070518 -0.018210025 -409.71362 0 1588500 -409.71362 -409.71362 -0.00017766588 -9.8466116e-05 -0.00022281766 -0.00021171386 -409.71362 0 1588600 -409.71362 -409.71362 -4.1770631e-06 -4.7517065e-06 -5.2697343e-06 -2.5097483e-06 -409.71362 0 1588700 -409.71362 -409.71362 1.032417e-08 -4.5580228e-08 1.0393454e-07 -2.7381805e-08 -409.71362 0 1588800 -409.71362 -409.71362 1.790638e-09 -2.0187647e-09 5.4615228e-09 1.929156e-09 -409.71362 0 1588831 -409.71362 -409.71362 3.0046087e-09 4.3389116e-09 -1.7401054e-10 4.8489249e-09 -409.71362 0 Loop time of 0.976779 on 1 procs for 874 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.713346702 -409.713622021 -409.713622021 Force two-norm initial, final = 0.2537 5.75933e-12 Force max component initial, final = 0.195466 4.15836e-12 Final line search alpha, max atom move = 1 4.15836e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85855 | 0.85855 | 0.85855 | 0.0 | 87.90 Neigh | 0.007055 | 0.007055 | 0.007055 | 0.0 | 0.72 Comm | 0.026711 | 0.026711 | 0.026711 | 0.0 | 2.73 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.09 Other | | 0.08345 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22976 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 198.069 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 : 1588831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588831 -409.74629 -409.74629 -36.984151 252.78892 -11.277705 -352.46367 -409.74629 0 1588900 -409.74695 -409.74695 -0.79746088 0.74176022 -0.1767973 -2.9573456 -409.74695 0 1589000 -409.74696 -409.74696 -0.42636069 0.47765162 -1.3127537 -0.44397996 -409.74696 0 1589100 -409.74696 -409.74696 -0.04068648 -0.12347126 -0.055075623 0.056487448 -409.74696 0 1589200 -409.74696 -409.74696 -0.001668955 -0.0016747081 -0.0015456055 -0.0017865514 -409.74696 0 1589300 -409.74696 -409.74696 -3.5514608e-07 -2.1488925e-07 -4.6185956e-07 -3.8868943e-07 -409.74696 0 1589400 -409.74696 -409.74696 1.8628869e-09 6.137544e-09 7.696969e-09 -8.2458523e-09 -409.74696 0 1589500 -409.74696 -409.74696 6.3917567e-09 3.8054907e-09 7.2189775e-09 8.1508018e-09 -409.74696 0 1589522 -409.74696 -409.74696 1.3227471e-09 -2.0118344e-09 3.1619817e-09 2.818094e-09 -409.74696 0 Loop time of 0.782633 on 1 procs for 691 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.746285477 -409.746958366 -409.746958366 Force two-norm initial, final = 0.386724 4.27719e-12 Force max component initial, final = 0.302237 2.71141e-12 Final line search alpha, max atom move = 1 2.71141e-12 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67839 | 0.67839 | 0.67839 | 0.0 | 86.68 Neigh | 0.015587 | 0.015587 | 0.015587 | 0.0 | 1.99 Comm | 0.02206 | 0.02206 | 0.02206 | 0.0 | 2.82 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.08 Other | | 0.0658 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22980 ave 22980 max 22980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22980 Ave neighs/atom = 198.103 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 : 1589522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589522 -409.79128 -409.79128 -42.617586 334.83158 1.2141359 -463.89847 -409.79128 0 1589600 -409.79247 -409.79247 -4.7680546 -48.391413 16.994358 17.092891 -409.79247 0 1589700 -409.79249 -409.79249 0.17561546 0.52107957 -0.11278704 0.11855386 -409.79249 0 1589800 -409.79249 -409.79249 0.088695178 0.051653374 0.28257768 -0.068145518 -409.79249 0 1589900 -409.79249 -409.79249 -0.00046533698 0.01032717 0.014189954 -0.025913135 -409.79249 0 1590000 -409.79249 -409.79249 1.0692663e-06 8.5300905e-06 7.8033585e-06 -1.312565e-05 -409.79249 0 1590100 -409.79249 -409.79249 -1.5426529e-08 1.2225487e-07 -1.0278134e-07 -6.5753118e-08 -409.79249 0 1590200 -409.79249 -409.79249 -9.9584839e-10 -6.8012598e-10 4.2502502e-09 -6.5576694e-09 -409.79249 0 1590246 -409.79249 -409.79249 1.7644e-09 -2.40255e-09 2.2926204e-09 5.4031295e-09 -409.79249 0 Loop time of 1.29524 on 1 procs for 724 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.791284118 -409.792494397 -409.792494397 Force two-norm initial, final = 0.510354 5.71663e-12 Force max component initial, final = 0.397769 4.63353e-12 Final line search alpha, max atom move = 1 4.63353e-12 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0636 | 1.0636 | 1.0636 | 0.0 | 82.12 Neigh | 0.068992 | 0.068992 | 0.068992 | 0.0 | 5.33 Comm | 0.040392 | 0.040392 | 0.040392 | 0.0 | 3.12 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.07 Other | | 0.1212 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22952 ave 22952 max 22952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22952 Ave neighs/atom = 197.862 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 : 1590246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590246 -409.84762 -409.84762 -57.287325 395.29305 12.560671 -579.71569 -409.84762 0 1590300 -409.84946 -409.84946 78.224918 62.037531 66.649566 105.98766 -409.84946 0 1590400 -409.8495 -409.8495 3.4596743 3.4529354 0.078024316 6.8480632 -409.8495 0 1590500 -409.8495 -409.8495 -0.35575805 0.16095889 -0.64177798 -0.58645504 -409.8495 0 1590600 -409.8495 -409.8495 -0.6260763 -0.64823894 -0.54900642 -0.68098355 -409.8495 0 1590695 -409.8495 -409.8495 0.0061443386 0.01180028 -0.00094123164 0.0075739673 -409.8495 0 Loop time of 0.651071 on 1 procs for 449 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.847621196 -409.849502786 -409.849502786 Force two-norm initial, final = 0.626272 1.92849e-05 Force max component initial, final = 0.497037 1.01138e-05 Final line search alpha, max atom move = 1 1.01138e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54531 | 0.54531 | 0.54531 | 0.0 | 83.76 Neigh | 0.03003 | 0.03003 | 0.03003 | 0.0 | 4.61 Comm | 0.018701 | 0.018701 | 0.018701 | 0.0 | 2.87 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.08 Other | | 0.05639 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22976 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 198.069 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 : 1590695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590695 -409.9137 -409.9137 -85.607075 423.26148 22.336304 -702.41901 -409.9137 0 1590700 -409.91565 -409.91565 -255.47594 7.6726009 -349.3608 -424.73962 -409.91565 0 1590800 -409.91637 -409.91637 10.308531 17.185227 5.3921729 8.3481945 -409.91637 0 1590900 -409.91638 -409.91638 -0.18492022 -0.048489686 -0.17888649 -0.3273845 -409.91638 0 1591000 -409.91638 -409.91638 -0.028012588 -0.018534942 -0.018974587 -0.046528235 -409.91638 0 1591100 -409.91638 -409.91638 -0.00095211885 -0.012485119 -0.018772413 0.028401175 -409.91638 0 1591200 -409.91638 -409.91638 -8.1262796e-07 -6.2884384e-06 -9.2983725e-06 1.3148927e-05 -409.91638 0 1591300 -409.91638 -409.91638 -5.9121347e-08 9.1501739e-09 -2.5023871e-08 -1.6149034e-07 -409.91638 0 1591311 -409.91638 -409.91638 1.6234807e-09 -2.3863377e-08 1.0669469e-08 1.8064351e-08 -409.91638 0 Loop time of 0.919094 on 1 procs for 616 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.913704913 -409.916377272 -409.916377272 Force two-norm initial, final = 0.732205 2.79381e-11 Force max component initial, final = 0.602183 2.04496e-11 Final line search alpha, max atom move = 1 2.04496e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76508 | 0.76508 | 0.76508 | 0.0 | 83.24 Neigh | 0.03915 | 0.03915 | 0.03915 | 0.0 | 4.26 Comm | 0.037715 | 0.037715 | 0.037715 | 0.0 | 4.10 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.09 Other | | 0.07618 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 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 : 1591311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591311 -409.98733 -409.98733 -119.92891 418.41637 28.261521 -806.46461 -409.98733 0 1591400 -409.99076 -409.99076 -2.5544594 -7.6794513 15.696018 -15.679945 -409.99076 0 1591500 -409.99078 -409.99078 -0.32077401 -0.1868185 0.25302016 -1.0285237 -409.99078 0 1591600 -409.99078 -409.99078 0.22419663 0.25323804 0.70255562 -0.28320376 -409.99078 0 1591700 -409.99078 -409.99078 0.035740389 0.13342719 0.01617837 -0.042384397 -409.99078 0 1591800 -409.99078 -409.99078 -0.0019700814 0.0089358443 -0.00831921 -0.0065268786 -409.99078 0 1591862 -409.99078 -409.99078 0.00050811083 0.00019195009 0.00090240751 0.00042997489 -409.99078 0 Loop time of 0.832836 on 1 procs for 551 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.987325485 -409.990781526 -409.990781526 Force two-norm initial, final = 0.811906 8.86336e-07 Force max component initial, final = 0.691298 7.73489e-07 Final line search alpha, max atom move = 1 7.73489e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70181 | 0.70181 | 0.70181 | 0.0 | 84.27 Neigh | 0.040245 | 0.040245 | 0.040245 | 0.0 | 4.83 Comm | 0.022955 | 0.022955 | 0.022955 | 0.0 | 2.76 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.01 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.08 Other | | 0.06706 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22757 ave 22757 max 22757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22757 Ave neighs/atom = 196.181 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 : 1591862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591862 -410.06565 -410.06565 -186.13552 322.11223 23.624533 -904.14334 -410.06565 0 1591900 -410.06961 -410.06961 136.27441 121.65193 169.13712 118.03417 -410.06961 0 1592000 -410.06987 -410.06987 6.8764214 17.604113 1.1677538 1.8573974 -410.06987 0 1592100 -410.06988 -410.06988 1.0806442 -1.7782793 2.8836684 2.1365435 -410.06988 0 1592200 -410.06988 -410.06988 0.18501103 0.59977336 0.22871784 -0.27345812 -410.06988 0 1592300 -410.06988 -410.06988 -0.62721388 -0.81764027 -0.58525731 -0.47874405 -410.06988 0 1592397 -410.06988 -410.06988 0.0032012291 0.0476793 0.025315433 -0.063391046 -410.06988 0 Loop time of 0.820571 on 1 procs for 535 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 = -410.065654171 -410.06987868 -410.06987868 Force two-norm initial, final = 0.859594 7.21514e-05 Force max component initial, final = 0.774911 5.4342e-05 Final line search alpha, max atom move = 1 5.4342e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65483 | 0.65483 | 0.65483 | 0.0 | 79.80 Neigh | 0.072236 | 0.072236 | 0.072236 | 0.0 | 8.80 Comm | 0.025316 | 0.025316 | 0.025316 | 0.0 | 3.09 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.08 Other | | 0.06741 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22765 ave 22765 max 22765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22765 Ave neighs/atom = 196.25 Neighbor list builds = 120 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592397 -410.14588 -410.14588 -242.17283 215.37161 42.733801 -984.62391 -410.14588 0 1592400 -410.14688 -410.14688 268.45011 -569.18451 60.11306 1314.4218 -410.14688 0 1592500 -410.15064 -410.15064 -2.7401878 -2.2724806 -3.2522187 -2.6958642 -410.15064 0 1592600 -410.15064 -410.15064 -0.848132 -0.94909922 -0.98046075 -0.61483602 -410.15064 0 1592700 -410.15065 -410.15065 -0.010792098 0.084218569 -0.49174831 0.37515345 -410.15065 0 1592800 -410.15065 -410.15065 0.0047168323 0.0023257636 0.0051113677 0.0067133656 -410.15065 0 1592900 -410.15065 -410.15065 7.2916683e-06 -0.0001651356 6.0435133e-05 0.00012657547 -410.15065 0 1592937 -410.15065 -410.15065 -3.789319e-07 8.6720426e-06 3.5330565e-06 -1.3341895e-05 -410.15065 0 Loop time of 0.971443 on 1 procs for 540 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.145877462 -410.150645278 -410.150645278 Force two-norm initial, final = 0.902171 3.5174e-08 Force max component initial, final = 0.843714 1.14348e-08 Final line search alpha, max atom move = 1 1.14348e-08 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81865 | 0.81865 | 0.81865 | 0.0 | 84.27 Neigh | 0.063571 | 0.063571 | 0.063571 | 0.0 | 6.54 Comm | 0.023324 | 0.023324 | 0.023324 | 0.0 | 2.40 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.07 Other | | 0.06512 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22776 ave 22776 max 22776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22776 Ave neighs/atom = 196.345 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 : 1592937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592937 -410.2249 -410.2249 -317.53844 29.635922 35.882761 -1018.134 -410.2249 0 1593000 -410.22972 -410.22972 -3.5663953 -7.4262086 -4.8231055 1.5501283 -410.22972 0 1593100 -410.22978 -410.22978 -2.5719292 -3.3088123 -2.7807762 -1.6261989 -410.22978 0 1593200 -410.22978 -410.22978 0.42160593 0.26559456 0.7552099 0.24401332 -410.22978 0 1593300 -410.22978 -410.22978 -0.15786083 0.056881955 -0.2508329 -0.27963155 -410.22978 0 1593333 -410.22978 -410.22978 0.00023261512 0.0020842611 -0.0041321764 0.0027457606 -410.22978 0 Loop time of 0.893483 on 1 procs for 396 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.224900063 -410.229784748 -410.229784748 Force two-norm initial, final = 0.910379 1.02612e-05 Force max component initial, final = 0.872204 3.53876e-06 Final line search alpha, max atom move = 1 3.53876e-06 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75952 | 0.75952 | 0.75952 | 0.0 | 85.01 Neigh | 0.050742 | 0.050742 | 0.050742 | 0.0 | 5.68 Comm | 0.015434 | 0.015434 | 0.015434 | 0.0 | 1.73 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.05 Other | | 0.06724 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22800 ave 22800 max 22800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22800 Ave neighs/atom = 196.552 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 : 1593333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593333 -410.29864 -410.29864 -329.67744 -73.205956 45.747181 -961.57355 -410.29864 0 1593400 -410.30271 -410.30271 54.207621 65.672142 39.206728 57.743991 -410.30271 0 1593500 -410.30281 -410.30281 1.3850211 8.4191477 -7.598525 3.3344406 -410.30281 0 1593600 -410.30282 -410.30282 -0.51672581 -1.1436174 -2.0329019 1.6263419 -410.30282 0 1593700 -410.30282 -410.30282 0.71999947 -0.029732813 0.8266192 1.363112 -410.30282 0 1593800 -410.30282 -410.30282 0.35162387 0.64034185 0.0021735693 0.41235618 -410.30282 0 1593900 -410.30282 -410.30282 0.12950442 0.073911468 0.22790913 0.086692655 -410.30282 0 1593974 -410.30282 -410.30282 -0.0037183746 -0.026050795 0.0058328152 0.0090628555 -410.30282 0 Loop time of 0.781302 on 1 procs for 641 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.29864311 -410.302817975 -410.302817975 Force two-norm initial, final = 0.859918 2.43153e-05 Force max component initial, final = 0.823496 2.23019e-05 Final line search alpha, max atom move = 1 2.23019e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64466 | 0.64466 | 0.64466 | 0.0 | 82.51 Neigh | 0.047452 | 0.047452 | 0.047452 | 0.0 | 6.07 Comm | 0.02363 | 0.02363 | 0.02363 | 0.0 | 3.02 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.09 Other | | 0.06473 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22828 ave 22828 max 22828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22828 Ave neighs/atom = 196.793 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 : 1593974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593974 -410.36113 -410.36113 -288.66919 -175.71198 85.320688 -775.61628 -410.36113 0 1594000 -410.36356 -410.36356 -143.10397 -91.428119 -247.77196 -90.111813 -410.36356 0 1594100 -410.36381 -410.36381 5.8539305 2.9272897 -2.9004684 17.53497 -410.36381 0 1594200 -410.36382 -410.36382 -0.37106292 -0.49721392 -0.26144276 -0.35453206 -410.36382 0 1594300 -410.36382 -410.36382 -0.36931763 0.077668826 -0.93782602 -0.2477957 -410.36382 0 1594400 -410.36382 -410.36382 0.059579791 0.18092505 0.04664535 -0.048831029 -410.36382 0 1594461 -410.36382 -410.36382 -0.0056268476 -0.0054533722 -0.0054492029 -0.0059779676 -410.36382 0 Loop time of 0.570493 on 1 procs for 487 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.361125217 -410.363815713 -410.363815713 Force two-norm initial, final = 0.711347 1.00689e-05 Force max component initial, final = 0.664048 5.11861e-06 Final line search alpha, max atom move = 1 5.11861e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47161 | 0.47161 | 0.47161 | 0.0 | 82.67 Neigh | 0.035058 | 0.035058 | 0.035058 | 0.0 | 6.15 Comm | 0.017184 | 0.017184 | 0.017184 | 0.0 | 3.01 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.09 Other | | 0.04602 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22832 ave 22832 max 22832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22832 Ave neighs/atom = 196.828 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594461 -410.40433 -410.40433 -215.83049 -258.6995 131.08173 -519.87372 -410.40433 0 1594500 -410.40548 -410.40548 12.411731 5.0451027 0.28868215 31.901407 -410.40548 0 1594600 -410.40554 -410.40554 -0.47124589 2.9570209 -1.2661163 -3.1046423 -410.40554 0 1594700 -410.40555 -410.40555 -0.84035607 -0.95911409 -0.062590349 -1.4993638 -410.40555 0 1594800 -410.40555 -410.40555 -0.42852702 -0.66082271 0.030943287 -0.65570165 -410.40555 0 1594900 -410.40555 -410.40555 0.37056453 0.24819352 0.063212242 0.80028781 -410.40555 0 1595000 -410.40555 -410.40555 0.0047688969 -0.0099072925 0.023362078 0.00085190501 -410.40555 0 1595100 -410.40555 -410.40555 -0.0066039993 -0.0012385424 -0.015842854 -0.0027306018 -410.40555 0 1595200 -410.40555 -410.40555 -0.00049701475 -0.00061370112 -0.00038860654 -0.0004887366 -410.40555 0 1595300 -410.40555 -410.40555 -2.1780823e-06 2.0373699e-05 -2.8974823e-06 -2.4010463e-05 -410.40555 0 1595400 -410.40555 -410.40555 -2.1838551e-08 -4.3381265e-08 -2.2739489e-08 6.0510192e-10 -410.40555 0 1595491 -410.40555 -410.40555 -1.4929653e-08 7.7363877e-09 -2.3847981e-08 -2.8677365e-08 -410.40555 0 Loop time of 1.14142 on 1 procs for 1030 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.404330256 -410.405545462 -410.405545462 Force two-norm initial, final = 0.525851 3.28634e-11 Force max component initial, final = 0.444993 2.45483e-11 Final line search alpha, max atom move = 1 2.45483e-11 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9833 | 0.9833 | 0.9833 | 0.0 | 86.15 Neigh | 0.029224 | 0.029224 | 0.029224 | 0.0 | 2.56 Comm | 0.032353 | 0.032353 | 0.032353 | 0.0 | 2.83 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 0.09 Other | | 0.09528 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22824 ave 22824 max 22824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22824 Ave neighs/atom = 196.759 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595491 -410.42303 -410.42303 -101.49373 -272.91189 188.38676 -219.95606 -410.42303 0 1595500 -410.42322 -410.42322 -4.7955108 -4.3103475 45.475992 -55.552177 -410.42322 0 1595600 -410.42328 -410.42328 0.61053839 -2.3772728 -0.41248952 4.6213775 -410.42328 0 1595700 -410.42328 -410.42328 0.53385531 0.28287631 1.920988 -0.60229837 -410.42328 0 1595800 -410.42328 -410.42328 0.41880634 -0.33340384 0.056677919 1.533145 -410.42328 0 1595900 -410.42328 -410.42328 -0.3925496 -0.68215348 0.25987423 -0.75536955 -410.42328 0 1596000 -410.42328 -410.42328 -0.019228168 -0.065375997 -0.010455072 0.018146566 -410.42328 0 1596093 -410.42328 -410.42328 0.0011854232 0.0034040769 0.0017249155 -0.0015727228 -410.42328 0 Loop time of 0.696206 on 1 procs for 602 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.423026667 -410.423281607 -410.423281607 Force two-norm initial, final = 0.345003 3.75654e-06 Force max component initial, final = 0.233568 2.91362e-06 Final line search alpha, max atom move = 1 2.91362e-06 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6017 | 0.6017 | 0.6017 | 0.0 | 86.43 Neigh | 0.013981 | 0.013981 | 0.013981 | 0.0 | 2.01 Comm | 0.019871 | 0.019871 | 0.019871 | 0.0 | 2.85 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.09 Other | | 0.05987 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22840 ave 22840 max 22840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22840 Ave neighs/atom = 196.897 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 : 1596093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596093 -410.41684 -410.41684 12.416781 -279.37933 239.0768 77.552865 -410.41684 0 1596100 -410.41694 -410.41694 16.062098 29.483938 30.473701 -11.771346 -410.41694 0 1596200 -410.41696 -410.41696 4.0964334 2.4754617 0.90427918 8.9095592 -410.41696 0 1596300 -410.41696 -410.41696 2.8947568 1.8269718 0.8500752 6.0072235 -410.41696 0 1596400 -410.41696 -410.41696 0.87059925 0.52117432 0.19556962 1.8950538 -410.41696 0 1596500 -410.41696 -410.41696 2.4393308 1.599579 0.92819431 4.7902191 -410.41696 0 1596600 -410.41696 -410.41696 0.67875 0.40384429 0.15462063 1.4777851 -410.41696 0 1596700 -410.41696 -410.41696 0.17780502 0.13137654 0.10621914 0.29581939 -410.41696 0 1596800 -410.41696 -410.41696 -0.061652119 -0.059607003 -0.072424383 -0.052924971 -410.41696 0 1596900 -410.41696 -410.41696 0.012807741 0.0021648311 0.029427432 0.0068309612 -410.41696 0 1597000 -410.41696 -410.41696 0.00029064244 0.00038104432 0.00045350845 3.7374546e-05 -410.41696 0 1597100 -410.41696 -410.41696 8.8066916e-05 2.6945371e-05 0.00010962617 0.00012762921 -410.41696 0 1597200 -410.41696 -410.41696 2.4437599e-07 1.08924e-06 6.5642522e-06 -6.9203643e-06 -410.41696 0 1597300 -410.41696 -410.41696 -5.98573e-10 -5.7821055e-09 1.1516265e-09 2.8347601e-09 -410.41696 0 1597358 -410.41696 -410.41696 8.304077e-10 -8.9776025e-09 4.9909489e-09 6.4778767e-09 -410.41696 0 Loop time of 1.40879 on 1 procs for 1265 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.41683894 -410.416962928 -410.416962928 Force two-norm initial, final = 0.323616 1.04979e-11 Force max component initial, final = 0.239087 7.68463e-12 Final line search alpha, max atom move = 1 7.68463e-12 Iterations, force evaluations = 1265 2530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2248 | 1.2248 | 1.2248 | 0.0 | 86.94 Neigh | 0.02248 | 0.02248 | 0.02248 | 0.0 | 1.60 Comm | 0.03969 | 0.03969 | 0.03969 | 0.0 | 2.82 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.02 Modify | 0.0012701 | 0.0012701 | 0.0012701 | 0.0 | 0.09 Other | | 0.1202 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22680 ave 22680 max 22680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22680 Ave neighs/atom = 195.517 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 : 1597358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597358 -410.3898 -410.3898 113.09855 -274.53547 277.74719 336.08392 -410.3898 0 1597400 -410.3904 -410.3904 21.044919 25.294298 35.410301 2.4301565 -410.3904 0 1597500 -410.39043 -410.39043 10.586041 13.966658 23.506076 -5.7146105 -410.39043 0 1597600 -410.39044 -410.39044 2.3684588 2.5707215 3.9822127 0.55244214 -410.39044 0 1597700 -410.39044 -410.39044 1.0342863 1.3237424 2.3962749 -0.61715853 -410.39044 0 1597800 -410.39044 -410.39044 0.70340634 0.88374831 1.5782341 -0.35176337 -410.39044 0 1597900 -410.39044 -410.39044 0.73716262 0.88845634 1.5302776 -0.20724611 -410.39044 0 1598000 -410.39044 -410.39044 0.4366558 0.51704625 0.87540328 -0.082482143 -410.39044 0 1598100 -410.39044 -410.39044 0.2329753 -0.11326736 1.1170794 -0.30488609 -410.39044 0 1598200 -410.39044 -410.39044 -0.04348762 -0.056468416 -0.10490655 0.030912107 -410.39044 0 1598300 -410.39044 -410.39044 -0.011377697 -0.017302735 -0.024519401 0.0076890441 -410.39044 0 1598400 -410.39044 -410.39044 -0.0078056841 -0.0070973959 -0.0048942389 -0.011425418 -410.39044 0 1598500 -410.39044 -410.39044 -0.00055733744 -0.00088732414 -0.00028674465 -0.00049794354 -410.39044 0 1598600 -410.39044 -410.39044 -9.5053929e-06 -3.0522748e-05 1.8256083e-05 -1.6249513e-05 -410.39044 0 1598700 -410.39044 -410.39044 -3.3860164e-05 -4.9916883e-05 -2.1600962e-05 -3.0062646e-05 -410.39044 0 1598800 -410.39044 -410.39044 -1.4703871e-08 -7.8684827e-07 4.0926845e-07 3.3346821e-07 -410.39044 0 1598807 -410.39044 -410.39044 -2.8382636e-08 -8.2733012e-08 -1.8533409e-07 1.829192e-07 -410.39044 0 Loop time of 1.69342 on 1 procs for 1449 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.38979739 -410.390441157 -410.390441157 Force two-norm initial, final = 0.451759 4.65658e-10 Force max component initial, final = 0.287616 1.58586e-10 Final line search alpha, max atom move = 1 1.58586e-10 Iterations, force evaluations = 1449 2898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3835 | 1.3835 | 1.3835 | 0.0 | 81.70 Neigh | 0.12111 | 0.12111 | 0.12111 | 0.0 | 7.15 Comm | 0.051875 | 0.051875 | 0.051875 | 0.0 | 3.06 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.02 Modify | 0.001461 | 0.001461 | 0.001461 | 0.0 | 0.09 Other | | 0.1352 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22652 ave 22652 max 22652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22652 Ave neighs/atom = 195.276 Neighbor list builds = 240 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 : 1598807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598807 -410.34797 -410.34797 154.64675 -354.83936 301.74072 517.03888 -410.34797 0 1598900 -410.3493 -410.3493 -2.1812399 -3.8365382 -2.3845128 -0.32266869 -410.3493 0 1599000 -410.3493 -410.3493 -0.15128658 -0.026579968 0.010193482 -0.43747325 -410.3493 0 1599100 -410.3493 -410.3493 -0.14864815 -0.27364589 -0.11532468 -0.056973879 -410.3493 0 1599200 -410.3493 -410.3493 0.0090119445 0.016326309 0.0079936334 0.002715891 -410.3493 0 1599235 -410.3493 -410.3493 -0.0034771072 -0.0054276895 -0.0056697876 0.00066615542 -410.3493 0 Loop time of 0.502741 on 1 procs for 428 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.347969841 -410.349303217 -410.349303217 Force two-norm initial, final = 0.612497 7.59514e-06 Force max component initial, final = 0.442496 4.85179e-06 Final line search alpha, max atom move = 1 4.85179e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42323 | 0.42323 | 0.42323 | 0.0 | 84.18 Neigh | 0.022904 | 0.022904 | 0.022904 | 0.0 | 4.56 Comm | 0.014665 | 0.014665 | 0.014665 | 0.0 | 2.92 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.09 Other | | 0.04142 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22868 ave 22868 max 22868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22868 Ave neighs/atom = 197.138 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1599235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599235 -410.39344 -410.39344 -191.35832 -39.440709 3.0882676 -537.72253 -410.39344 0 1599300 -410.39473 -410.39473 -3.9948224 0.86961374 -8.7797474 -4.0743336 -410.39473 0 1599400 -410.39475 -410.39475 1.1746266 0.50408194 -0.37271556 3.3925133 -410.39475 0 1599500 -410.39475 -410.39475 0.023171833 0.041063742 0.01757527 0.010876487 -410.39475 0 1599600 -410.39475 -410.39475 0.011189958 -0.03023971 -0.01543946 0.079249045 -410.39475 0 1599700 -410.39475 -410.39475 0.00056089972 0.0008821688 -0.00036153514 0.0011620655 -410.39475 0 1599800 -410.39475 -410.39475 0.0010330524 0.00092266303 0.0020384806 0.00013801359 -410.39475 0 1599900 -410.39475 -410.39475 0.00012076001 0.00011725335 7.2050978e-05 0.00017297569 -410.39475 0 1600000 -410.39475 -410.39475 -1.2620229e-06 -1.2763992e-06 -1.1970438e-06 -1.3126257e-06 -410.39475 0 1600066 -410.39475 -410.39475 1.5937285e-09 -8.0328244e-09 2.903817e-09 9.910193e-09 -410.39475 0 Loop time of 0.969023 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 = -410.393444822 -410.394751518 -410.394751518 Force two-norm initial, final = 0.481847 1.72235e-11 Force max component initial, final = 0.460238 8.48296e-12 Final line search alpha, max atom move = 1 8.48296e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83502 | 0.83502 | 0.83502 | 0.0 | 86.17 Neigh | 0.023127 | 0.023127 | 0.023127 | 0.0 | 2.39 Comm | 0.027395 | 0.027395 | 0.027395 | 0.0 | 2.83 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.09 Other | | 0.08249 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22872 ave 22872 max 22872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22872 Ave neighs/atom = 197.172 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 : 1600066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600066 -410.34764 -410.34764 176.05163 -373.29662 336.51455 564.93698 -410.34764 0 1600100 -410.34908 -410.34908 -16.042877 -17.037414 -20.801358 -10.28986 -410.34908 0 1600200 -410.34915 -410.34915 -9.4545041 -12.315832 -8.1622152 -7.8854646 -410.34915 0 1600300 -410.34916 -410.34916 -0.71576315 -1.0459652 -1.2156985 0.11437423 -410.34916 0 1600400 -410.34916 -410.34916 -0.44572224 -0.11188602 0.28910086 -1.5143815 -410.34916 0 1600500 -410.34916 -410.34916 -0.011913465 0.020480336 -0.024751651 -0.03146908 -410.34916 0 1600600 -410.34916 -410.34916 0.027713008 0.090330643 -0.004666113 -0.0025255068 -410.34916 0 1600695 -410.34916 -410.34916 -0.00017209945 0.00070928562 -0.0043735722 0.0031479882 -410.34916 0 Loop time of 0.742193 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 = -410.34763529 -410.349155758 -410.349155758 Force two-norm initial, final = 0.664721 4.81819e-06 Force max component initial, final = 0.483467 3.74242e-06 Final line search alpha, max atom move = 1 3.74242e-06 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61591 | 0.61591 | 0.61591 | 0.0 | 82.99 Neigh | 0.044224 | 0.044224 | 0.044224 | 0.0 | 5.96 Comm | 0.021864 | 0.021864 | 0.021864 | 0.0 | 2.95 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.09 Other | | 0.0594 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22864 ave 22864 max 22864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22864 Ave neighs/atom = 197.103 Neighbor list builds = 85 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 : 1600695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600695 -410.29749 -410.29749 216.20569 -317.82912 334.64365 631.80255 -410.29749 0 1600700 -410.29876 -410.29876 -227.91113 31.78679 -455.26208 -260.25808 -410.29876 0 1600800 -410.29926 -410.29926 13.015538 21.634967 -0.35397815 17.765626 -410.29926 0 1600900 -410.29927 -410.29927 -0.55769344 -0.92547315 -0.6890381 -0.058569054 -410.29927 0 1601000 -410.29927 -410.29927 -0.031485806 -0.12931268 0.052640937 -0.01778567 -410.29927 0 1601100 -410.29927 -410.29927 -0.011604353 -0.010996015 -0.012032497 -0.011784547 -410.29927 0 1601200 -410.29927 -410.29927 -0.00056733195 0.0032817535 0.00025911758 -0.0052428669 -410.29927 0 1601300 -410.29927 -410.29927 -6.7737469e-05 -6.8171871e-06 -5.1516277e-05 -0.00014487894 -410.29927 0 1601400 -410.29927 -410.29927 -1.7610028e-07 -9.872182e-09 -2.3227803e-07 -2.8615062e-07 -410.29927 0 1601500 -410.29927 -410.29927 -5.8241476e-08 -2.0472694e-08 -9.6048413e-08 -5.820332e-08 -410.29927 0 1601600 -410.29927 -410.29927 2.7362016e-08 2.4255943e-08 4.1410198e-08 1.6419909e-08 -410.29927 0 1601655 -410.29927 -410.29927 3.9153953e-09 2.2999346e-09 2.0639992e-09 7.3822522e-09 -410.29927 0 Loop time of 1.10468 on 1 procs for 960 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.297489344 -410.299266188 -410.299266188 Force two-norm initial, final = 0.689715 7.21291e-12 Force max component initial, final = 0.540755 6.3178e-12 Final line search alpha, max atom move = 1 6.3178e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94954 | 0.94954 | 0.94954 | 0.0 | 85.96 Neigh | 0.029344 | 0.029344 | 0.029344 | 0.0 | 2.66 Comm | 0.031522 | 0.031522 | 0.031522 | 0.0 | 2.85 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.02 Modify | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 0.09 Other | | 0.09307 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22860 ave 22860 max 22860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22860 Ave neighs/atom = 197.069 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 : 1601655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601655 -410.249 -410.249 239.96692 -242.65239 324.44948 638.10367 -410.249 0 1601700 -410.25066 -410.25066 3.0018074 4.9242413 1.0564842 3.0246967 -410.25066 0 1601800 -410.25072 -410.25072 -1.8554551 -0.77124295 -2.9097191 -1.8854032 -410.25072 0 1601900 -410.25072 -410.25072 -0.58791076 -0.93746842 0.0068949651 -0.83315882 -410.25072 0 1602000 -410.25072 -410.25072 0.056324794 0.03110557 0.085877256 0.051991555 -410.25072 0 1602100 -410.25072 -410.25072 0.0040330795 0.0027467361 0.0059141745 0.0034383278 -410.25072 0 1602200 -410.25072 -410.25072 1.773647e-05 1.0247518e-05 -3.5676972e-05 7.8638865e-05 -410.25072 0 1602300 -410.25072 -410.25072 1.9139455e-07 3.5899798e-08 3.1714358e-07 2.2114028e-07 -410.25072 0 1602329 -410.25072 -410.25072 1.6776165e-08 1.2069288e-08 4.7474018e-08 -9.2148116e-09 -410.25072 0 Loop time of 0.748675 on 1 procs for 674 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.249000088 -410.250720842 -410.250720842 Force two-norm initial, final = 0.666788 4.46321e-11 Force max component initial, final = 0.546233 4.06393e-11 Final line search alpha, max atom move = 1 4.06393e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64911 | 0.64911 | 0.64911 | 0.0 | 86.70 Neigh | 0.015457 | 0.015457 | 0.015457 | 0.0 | 2.06 Comm | 0.020676 | 0.020676 | 0.020676 | 0.0 | 2.76 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.09 Other | | 0.06263 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22856 ave 22856 max 22856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22856 Ave neighs/atom = 197.034 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 : 1602329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602329 -410.20669 -410.20669 229.42188 -190.70859 288.76046 590.21376 -410.20669 0 1602400 -410.20807 -410.20807 1.7835782 -3.4736138 7.1781862 1.6461624 -410.20807 0 1602500 -410.20808 -410.20808 0.98739027 0.2934062 0.6679009 2.0008637 -410.20808 0 1602600 -410.20808 -410.20808 -0.0048919944 -0.058493699 0.020155839 0.023661877 -410.20808 0 1602700 -410.20808 -410.20808 0.0020209259 0.0036639479 -0.017178197 0.019577026 -410.20808 0 1602774 -410.20808 -410.20808 0.0012797234 0.001484757 0.00077461177 0.0015798016 -410.20808 0 Loop time of 0.512368 on 1 procs for 445 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.206686495 -410.208083336 -410.208083336 Force two-norm initial, final = 0.602748 2.01447e-06 Force max component initial, final = 0.505332 1.35255e-06 Final line search alpha, max atom move = 1 1.35255e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42751 | 0.42751 | 0.42751 | 0.0 | 83.44 Neigh | 0.028291 | 0.028291 | 0.028291 | 0.0 | 5.52 Comm | 0.015111 | 0.015111 | 0.015111 | 0.0 | 2.95 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.08 Other | | 0.04096 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22852 ave 22852 max 22852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22852 Ave neighs/atom = 197 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 : 1602774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602774 -410.17394 -410.17394 188.12718 -154.68502 216.49048 502.57609 -410.17394 0 1602800 -410.1748 -410.1748 -70.195088 -110.28935 -92.894571 -7.4013424 -410.1748 0 1602900 -410.17487 -410.17487 -1.2789746 -4.7033886 0.071126269 0.79533861 -410.17487 0 1603000 -410.17487 -410.17487 -0.29699597 -0.62084888 -0.2316629 -0.038476121 -410.17487 0 1603100 -410.17487 -410.17487 -0.055742919 -0.065104354 0.0097846384 -0.11190904 -410.17487 0 1603200 -410.17487 -410.17487 0.015518827 0.018444344 0.016925363 0.011186775 -410.17487 0 1603300 -410.17487 -410.17487 8.6984056e-05 0.00017797948 -6.5327006e-05 0.0001482997 -410.17487 0 1603306 -410.17487 -410.17487 0.00049969317 -0.0017648108 0.0029232867 0.00034060359 -410.17487 0 Loop time of 0.631196 on 1 procs for 532 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.173940603 -410.174869087 -410.174869087 Force two-norm initial, final = 0.499659 2.94459e-06 Force max component initial, final = 0.430381 2.5035e-06 Final line search alpha, max atom move = 1 2.5035e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53394 | 0.53394 | 0.53394 | 0.0 | 84.59 Neigh | 0.026197 | 0.026197 | 0.026197 | 0.0 | 4.15 Comm | 0.018237 | 0.018237 | 0.018237 | 0.0 | 2.89 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.08 Other | | 0.05217 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22852 ave 22852 max 22852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22852 Ave neighs/atom = 197 Neighbor list builds = 53 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 : 1603306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603306 -410.1519 -410.1519 155.61946 -79.091851 169.24009 376.71013 -410.1519 0 1603400 -410.15239 -410.15239 12.046071 1.7836813 39.361964 -5.0074312 -410.15239 0 1603500 -410.15239 -410.15239 0.46115335 0.12548552 1.1393823 0.11859222 -410.15239 0 1603600 -410.15239 -410.15239 0.8175719 0.33156919 1.355527 0.76561945 -410.15239 0 1603700 -410.15239 -410.15239 -0.18988309 -0.25210549 0.0340461 -0.35158987 -410.15239 0 1603800 -410.15239 -410.15239 -0.0012314374 -0.00045296954 -0.0043328414 0.0010914987 -410.15239 0 1603900 -410.15239 -410.15239 -8.5519554e-06 2.5893546e-05 -6.5695886e-06 -4.4979823e-05 -410.15239 0 1604000 -410.15239 -410.15239 -5.1169991e-06 -7.9703237e-06 -5.9113826e-06 -1.4692911e-06 -410.15239 0 1604100 -410.15239 -410.15239 5.4218182e-09 1.649708e-08 -1.6012362e-08 1.5780737e-08 -410.15239 0 1604105 -410.15239 -410.15239 -3.3935263e-09 -2.6414731e-09 -1.1000829e-08 3.461723e-09 -410.15239 0 Loop time of 0.941642 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 = energy tolerance Energy initial, next-to-last, final = -410.15190486 -410.152392075 -410.152392075 Force two-norm initial, final = 0.368557 1.08537e-11 Force max component initial, final = 0.322648 9.42263e-12 Final line search alpha, max atom move = 1 9.42263e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81001 | 0.81001 | 0.81001 | 0.0 | 86.02 Neigh | 0.024355 | 0.024355 | 0.024355 | 0.0 | 2.59 Comm | 0.026553 | 0.026553 | 0.026553 | 0.0 | 2.82 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.09 Other | | 0.07973 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22848 ave 22848 max 22848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22848 Ave neighs/atom = 196.966 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 : 1604105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604105 -410.14094 -410.14094 95.339498 -16.11296 103.06946 199.06199 -410.14094 0 1604200 -410.14108 -410.14108 -0.31885313 -0.36959473 -0.27001025 -0.3169544 -410.14108 0 1604300 -410.14108 -410.14108 -0.71040934 0.25198886 -1.5576461 -0.82557075 -410.14108 0 1604400 -410.14108 -410.14108 -0.20682107 -0.71887235 0.12720999 -0.028800848 -410.14108 0 1604500 -410.14108 -410.14108 0.023759669 0.02069533 0.068351876 -0.017768199 -410.14108 0 1604566 -410.14108 -410.14108 4.8377527e-05 -0.0009532816 -0.00014245076 0.0012408649 -410.14108 0 Loop time of 0.517757 on 1 procs for 461 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.140940539 -410.141082104 -410.141082104 Force two-norm initial, final = 0.196788 1.46433e-06 Force max component initial, final = 0.170517 1.06293e-06 Final line search alpha, max atom move = 1 1.06293e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44583 | 0.44583 | 0.44583 | 0.0 | 86.11 Neigh | 0.014037 | 0.014037 | 0.014037 | 0.0 | 2.71 Comm | 0.014678 | 0.014678 | 0.014678 | 0.0 | 2.84 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.01 Modify | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.09 Other | | 0.04269 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22836 ave 22836 max 22836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22836 Ave neighs/atom = 196.862 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 : 1604566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604566 -410.14101 -410.14101 30.377407 52.353613 7.2365668 31.54204 -410.14101 0 1604600 -410.14102 -410.14102 -0.2238562 0.22715942 -0.096511701 -0.80221631 -410.14102 0 1604700 -410.14102 -410.14102 -0.42768352 -0.00612261 -0.57001816 -0.70690979 -410.14102 0 1604800 -410.14102 -410.14102 -0.10499377 0.029583772 -0.39748725 0.052922169 -410.14102 0 1604900 -410.14102 -410.14102 -0.057671946 -0.0042302264 0.05314914 -0.22193475 -410.14102 0 1605000 -410.14102 -410.14102 0.014277669 0.027854664 0.012168775 0.0028095687 -410.14102 0 1605097 -410.14102 -410.14102 -0.0081415804 0.00056554761 -0.014149787 -0.010840501 -410.14102 0 Loop time of 0.602072 on 1 procs for 531 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.141013786 -410.141022412 -410.141022412 Force two-norm initial, final = 0.0538166 1.7271e-05 Force max component initial, final = 0.0448497 1.21221e-05 Final line search alpha, max atom move = 1 1.21221e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53217 | 0.53217 | 0.53217 | 0.0 | 88.39 Neigh | 0.0017393 | 0.0017393 | 0.0017393 | 0.0 | 0.29 Comm | 0.016084 | 0.016084 | 0.016084 | 0.0 | 2.67 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.09 Other | | 0.05146 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22816 ave 22816 max 22816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22816 Ave neighs/atom = 196.69 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 : 1605097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605097 -410.15243 -410.15243 4.0781241 149.52843 -52.625358 -84.668703 -410.15243 0 1605100 -410.15245 -410.15245 -47.556323 -60.955596 11.848252 -93.561624 -410.15245 0 1605200 -410.15251 -410.15251 1.1500329 -0.44600808 3.401419 0.49468767 -410.15251 0 1605300 -410.15252 -410.15252 -0.77047511 -0.56040522 -1.5188879 -0.23213221 -410.15252 0 1605400 -410.15252 -410.15252 -0.042057022 -0.23577892 -0.068446646 0.1780545 -410.15252 0 1605500 -410.15252 -410.15252 0.026156442 0.054861026 -0.0033863173 0.026994618 -410.15252 0 1605600 -410.15252 -410.15252 -0.00010834424 0.0079946234 -0.0018411384 -0.0064785177 -410.15252 0 1605666 -410.15252 -410.15252 -0.00020804923 -0.00024192658 0.00036027755 -0.00074249867 -410.15252 0 Loop time of 0.626283 on 1 procs for 569 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.15243083 -410.152515173 -410.152515173 Force two-norm initial, final = 0.158661 7.42314e-07 Force max component initial, final = 0.128099 6.36115e-07 Final line search alpha, max atom move = 1 6.36115e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5511 | 0.5511 | 0.5511 | 0.0 | 88.00 Neigh | 0.0056839 | 0.0056839 | 0.0056839 | 0.0 | 0.91 Comm | 0.01706 | 0.01706 | 0.01706 | 0.0 | 2.72 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.09 Other | | 0.05176 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22800 ave 22800 max 22800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22800 Ave neighs/atom = 196.552 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1605666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605666 -410.17483 -410.17483 5.9197771 258.25746 -69.618256 -170.87987 -410.17483 0 1605700 -410.1751 -410.1751 -5.9845475 -5.6674663 -28.954791 16.668615 -410.1751 0 1605800 -410.17511 -410.17511 0.32080325 0.36944409 -0.12323792 0.71620356 -410.17511 0 1605900 -410.17511 -410.17511 0.22282773 0.13734138 0.44021319 0.090928614 -410.17511 0 1605964 -410.17511 -410.17511 0.022609299 0.0022767538 0.045743177 0.019807965 -410.17511 0 Loop time of 0.364271 on 1 procs for 298 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.174834301 -410.175110215 -410.175110215 Force two-norm initial, final = 0.280246 4.34997e-05 Force max component initial, final = 0.221245 3.91902e-05 Final line search alpha, max atom move = 1 3.91902e-05 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31212 | 0.31212 | 0.31212 | 0.0 | 85.68 Neigh | 0.010765 | 0.010765 | 0.010765 | 0.0 | 2.96 Comm | 0.010266 | 0.010266 | 0.010266 | 0.0 | 2.82 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.09 Other | | 0.03075 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22820 ave 22820 max 22820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22820 Ave neighs/atom = 196.724 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 : 1605964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605964 -410.20718 -410.20718 -13.323199 324.35535 -106.10196 -258.22299 -410.20718 0 1606000 -410.20773 -410.20773 1.8786571 0.16217698 -0.42771316 5.9015074 -410.20773 0 1606100 -410.20775 -410.20775 1.493159 -0.95707082 4.6528076 0.78374027 -410.20775 0 1606200 -410.20775 -410.20775 0.63830079 0.4886734 0.55575531 0.87047367 -410.20775 0 1606300 -410.20775 -410.20775 -0.14325564 -0.34399538 -0.25477092 0.16899937 -410.20775 0 1606400 -410.20775 -410.20775 -0.0012034948 -0.040042378 0.022612794 0.013819099 -410.20775 0 1606500 -410.20775 -410.20775 -0.0010816703 0.009247734 -0.0096289336 -0.0028638113 -410.20775 0 1606600 -410.20775 -410.20775 6.3438528e-05 -0.00098781981 0.00083800207 0.00034013332 -410.20775 0 1606700 -410.20775 -410.20775 4.2306855e-07 2.7148002e-06 1.9787822e-06 -3.4243768e-06 -410.20775 0 1606800 -410.20775 -410.20775 1.7567526e-08 8.1337153e-08 -2.7049985e-08 -1.5845901e-09 -410.20775 0 1606830 -410.20775 -410.20775 2.0146727e-09 3.2183893e-09 7.4310253e-10 2.0825263e-09 -410.20775 0 Loop time of 1.00276 on 1 procs for 866 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.207179086 -410.207748076 -410.207748076 Force two-norm initial, final = 0.378941 5.46377e-12 Force max component initial, final = 0.277867 2.75641e-12 Final line search alpha, max atom move = 1 2.75641e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86714 | 0.86714 | 0.86714 | 0.0 | 86.48 Neigh | 0.022882 | 0.022882 | 0.022882 | 0.0 | 2.28 Comm | 0.027997 | 0.027997 | 0.027997 | 0.0 | 2.79 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.09 Other | | 0.0837 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22832 ave 22832 max 22832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22832 Ave neighs/atom = 196.828 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1606830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606830 -410.24715 -410.24715 -99.666773 293.29331 -203.90515 -388.38849 -410.24715 0 1606900 -410.24813 -410.24813 -13.527788 -7.8743893 -5.8719505 -26.837025 -410.24813 0 1607000 -410.24816 -410.24816 1.3111032 2.0780072 -2.1719794 4.0272818 -410.24816 0 1607100 -410.24817 -410.24817 0.26434024 0.57586295 -0.089035905 0.30619367 -410.24817 0 1607163 -410.24817 -410.24817 -0.035646036 -0.072368563 0.043784057 -0.078353603 -410.24817 0 Loop time of 0.427315 on 1 procs for 333 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 = -410.247153053 -410.248167787 -410.248167787 Force two-norm initial, final = 0.468838 0.000130554 Force max component initial, final = 0.332711 6.71264e-05 Final line search alpha, max atom move = 1 6.71264e-05 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3349 | 0.3349 | 0.3349 | 0.0 | 78.37 Neigh | 0.046115 | 0.046115 | 0.046115 | 0.0 | 10.79 Comm | 0.01382 | 0.01382 | 0.01382 | 0.0 | 3.23 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.08 Other | | 0.03209 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22852 ave 22852 max 22852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22852 Ave neighs/atom = 197 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 : 1607163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607163 -410.2908 -410.2908 -136.53371 310.434 -247.8184 -472.21674 -410.2908 0 1607200 -410.29207 -410.29207 2.0225035 24.099353 -8.2663235 -9.7655192 -410.29207 0 1607300 -410.29213 -410.29213 -0.2518603 2.4731767 0.035983749 -3.2647413 -410.29213 0 1607400 -410.29213 -410.29213 -0.66458541 1.0313912 -2.4650282 -0.56011925 -410.29213 0 1607500 -410.29213 -410.29213 -0.6255724 -0.70232388 -0.30664974 -0.86774359 -410.29213 0 1607600 -410.29213 -410.29213 0.17157416 0.18549218 0.20157494 0.12765535 -410.29213 0 1607700 -410.29213 -410.29213 -0.0075793481 0.00075851076 -0.0099298455 -0.013566709 -410.29213 0 1607800 -410.29213 -410.29213 -0.012405016 -0.04211108 0.02499494 -0.020098909 -410.29213 0 1607900 -410.29213 -410.29213 0.00016540609 0.00064380945 0.0017754045 -0.0019229957 -410.29213 0 1608000 -410.29213 -410.29213 -1.7806954e-05 -5.3252481e-05 -2.8888689e-05 2.8720307e-05 -410.29213 0 1608100 -410.29213 -410.29213 -1.9662084e-06 -1.1915909e-06 -2.6648047e-06 -2.0422294e-06 -410.29213 0 1608181 -410.29213 -410.29213 8.5658886e-09 1.0061659e-08 6.6771012e-09 8.9589061e-09 -410.29213 0 Loop time of 1.18448 on 1 procs for 1018 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.290798301 -410.292128563 -410.292128563 Force two-norm initial, final = 0.546666 1.49949e-11 Force max component initial, final = 0.404481 8.61505e-12 Final line search alpha, max atom move = 1 8.61505e-12 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0242 | 1.0242 | 1.0242 | 0.0 | 86.47 Neigh | 0.028168 | 0.028168 | 0.028168 | 0.0 | 2.38 Comm | 0.032918 | 0.032918 | 0.032918 | 0.0 | 2.78 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.0010173 | 0.0010173 | 0.0010173 | 0.0 | 0.09 Other | | 0.09798 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22856 ave 22856 max 22856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22856 Ave neighs/atom = 197.034 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 : 1608181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608181 -410.33426 -410.33426 -164.5757 302.04389 -271.36279 -524.40819 -410.33426 0 1608200 -410.3356 -410.3356 6.357428 24.361325 8.6584256 -13.947467 -410.3356 0 1608300 -410.33574 -410.33574 3.6352952 -0.77979545 14.23429 -2.5486093 -410.33574 0 1608400 -410.33574 -410.33574 -0.065529341 -1.2371434 0.85918146 0.18137393 -410.33574 0 1608500 -410.33574 -410.33574 -0.098971018 -0.00082618009 -0.17404126 -0.12204562 -410.33574 0 1608600 -410.33574 -410.33574 -0.05710406 -0.031195881 -0.016952127 -0.12316417 -410.33574 0 1608644 -410.33574 -410.33574 -0.057091631 0.0069943391 -0.067346469 -0.11092276 -410.33574 0 Loop time of 0.574501 on 1 procs for 463 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.334257756 -410.3357399 -410.3357399 Force two-norm initial, final = 0.585875 0.000135865 Force max component initial, final = 0.449131 9.50096e-05 Final line search alpha, max atom move = 1 9.50096e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47751 | 0.47751 | 0.47751 | 0.0 | 83.12 Neigh | 0.032744 | 0.032744 | 0.032744 | 0.0 | 5.70 Comm | 0.016964 | 0.016964 | 0.016964 | 0.0 | 2.95 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.09 Other | | 0.04664 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22848 ave 22848 max 22848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22848 Ave neighs/atom = 196.966 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 : 1608644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608644 -410.37342 -410.37342 -158.82776 294.32217 -272.84191 -497.96355 -410.37342 0 1608700 -410.37467 -410.37467 -5.5156331 -24.870828 -9.9465958 18.270524 -410.37467 0 1608800 -410.37469 -410.37469 2.1641424 0.052122289 4.3358094 2.1044956 -410.37469 0 1608900 -410.37469 -410.37469 -0.80884245 -0.37627689 -0.85507058 -1.1951799 -410.37469 0 1609000 -410.37469 -410.37469 0.018097725 0.1765718 -0.1644158 0.04213717 -410.37469 0 1609100 -410.37469 -410.37469 -0.025584071 0.023299621 -0.059542937 -0.040508896 -410.37469 0 1609200 -410.37469 -410.37469 -0.01599753 -0.035729503 0.0096402899 -0.021903376 -410.37469 0 1609300 -410.37469 -410.37469 -0.0051318182 -0.0090741846 -0.0010219553 -0.0052993148 -410.37469 0 1609400 -410.37469 -410.37469 -0.00034588634 -0.0036506019 0.0014427284 0.0011702144 -410.37469 0 1609402 -410.37469 -410.37469 0.00015291034 0.00017011887 2.838641e-05 0.00026022573 -410.37469 0 Loop time of 0.866346 on 1 procs for 758 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.373415831 -410.374694437 -410.374694437 Force two-norm initial, final = 0.56308 4.8298e-07 Force max component initial, final = 0.426424 2.22864e-07 Final line search alpha, max atom move = 1 2.22864e-07 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74763 | 0.74763 | 0.74763 | 0.0 | 86.30 Neigh | 0.021594 | 0.021594 | 0.021594 | 0.0 | 2.49 Comm | 0.024324 | 0.024324 | 0.024324 | 0.0 | 2.81 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.09 Other | | 0.07183 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22665 ave 22665 max 22665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22665 Ave neighs/atom = 195.388 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 : 1609402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609402 -410.40269 -410.40269 -109.83824 282.61884 -264.5205 -347.61306 -410.40269 0 1609500 -410.4034 -410.4034 0.20306415 -0.34386791 0.10128757 0.85177278 -410.4034 0 1609600 -410.4034 -410.4034 -0.19177067 0.91599349 -0.56236844 -0.92893707 -410.4034 0 1609700 -410.4034 -410.4034 0.14148726 0.3617794 1.6848113 -1.6221289 -410.4034 0 1609800 -410.4034 -410.4034 0.24610162 0.02090451 0.21517842 0.50222192 -410.4034 0 1609900 -410.4034 -410.4034 -0.0025740179 0.062398815 0.012914754 -0.083035622 -410.4034 0 1610000 -410.4034 -410.4034 0.00044195636 0.00042330577 0.00046752515 0.00043503815 -410.4034 0 1610100 -410.4034 -410.4034 1.6609851e-07 -1.1938777e-07 5.1038345e-07 1.0729985e-07 -410.4034 0 1610176 -410.4034 -410.4034 -1.3343914e-09 -3.5053004e-09 5.6916923e-09 -6.1895659e-09 -410.4034 0 Loop time of 0.894543 on 1 procs for 774 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.402690824 -410.403400854 -410.403400854 Force two-norm initial, final = 0.456082 2.17711e-11 Force max component initial, final = 0.297637 5.30009e-12 Final line search alpha, max atom move = 1 5.30009e-12 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78134 | 0.78134 | 0.78134 | 0.0 | 87.35 Neigh | 0.012393 | 0.012393 | 0.012393 | 0.0 | 1.39 Comm | 0.024476 | 0.024476 | 0.024476 | 0.0 | 2.74 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.09 Other | | 0.07539 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22668 ave 22668 max 22668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22668 Ave neighs/atom = 195.414 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 : 1610176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610176 -410.41654 -410.41654 -40.930487 256.32479 -243.37095 -135.7453 -410.41654 0 1610200 -410.41671 -410.41671 24.880214 25.900653 41.895588 6.8444004 -410.41671 0 1610300 -410.41673 -410.41673 1.8253668 2.7548609 3.8452108 -1.1239715 -410.41673 0 1610400 -410.41673 -410.41673 1.7307745 2.3261409 3.1462699 -0.28008734 -410.41673 0 1610500 -410.41673 -410.41673 1.0697639 1.6736792 2.4216823 -0.88606988 -410.41673 0 1610600 -410.41673 -410.41673 1.2229856 1.7114152 2.3649483 -0.40740678 -410.41673 0 1610700 -410.41673 -410.41673 1.2221745 1.7252951 2.3976041 -0.45637576 -410.41673 0 1610800 -410.41673 -410.41673 0.50499931 0.76142036 1.0878329 -0.33425535 -410.41673 0 1610900 -410.41673 -410.41673 0.67168391 0.55060993 0.52604745 0.93839434 -410.41673 0 1611000 -410.41673 -410.41673 -0.0080219727 0.026352907 -0.0092868058 -0.04113202 -410.41673 0 1611076 -410.41673 -410.41673 -0.0049656807 0.0064412679 -0.0015553397 -0.01978297 -410.41673 0 Loop time of 1.0917 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 = -410.416538703 -410.416733481 -410.416733481 Force two-norm initial, final = 0.327738 1.86456e-05 Force max component initial, final = 0.219455 1.6938e-05 Final line search alpha, max atom move = 1 1.6938e-05 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90276 | 0.90276 | 0.90276 | 0.0 | 82.69 Neigh | 0.067716 | 0.067716 | 0.067716 | 0.0 | 6.20 Comm | 0.033051 | 0.033051 | 0.033051 | 0.0 | 3.03 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00096226 | 0.00096226 | 0.00096226 | 0.0 | 0.09 Other | | 0.08704 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22668 ave 22668 max 22668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22668 Ave neighs/atom = 195.414 Neighbor list builds = 138 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 : 1611076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611076 -410.40986 -410.40986 29.11253 236.31078 -232.01552 83.042329 -410.40986 0 1611100 -410.40993 -410.40993 -8.5589386 -6.1230443 -2.0966541 -17.457117 -410.40993 0 1611200 -410.40994 -410.40994 -2.3047169 -1.4266142 -0.70625163 -4.7812847 -410.40994 0 1611300 -410.40994 -410.40994 -0.46120743 -0.27958862 -0.13055484 -0.97347882 -410.40994 0 1611400 -410.40994 -410.40994 -0.72270789 -0.43050008 -0.18786071 -1.5497629 -410.40994 0 1611500 -410.40994 -410.40994 0.068451939 0.10376675 0.16165435 -0.06006528 -410.40994 0 1611600 -410.40994 -410.40994 0.018297832 0.035098321 0.0058394741 0.013955701 -410.40994 0 1611700 -410.40994 -410.40994 0.00729567 0.0059253174 0.0053446015 0.010617091 -410.40994 0 1611767 -410.40994 -410.40994 -0.00021925424 -0.00088013552 -0.00076176892 0.00098414172 -410.40994 0 Loop time of 0.791717 on 1 procs for 691 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.409855567 -410.409937725 -410.409937725 Force two-norm initial, final = 0.293745 2.38289e-06 Force max component initial, final = 0.202314 8.4257e-07 Final line search alpha, max atom move = 1 8.4257e-07 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68276 | 0.68276 | 0.68276 | 0.0 | 86.24 Neigh | 0.020831 | 0.020831 | 0.020831 | 0.0 | 2.63 Comm | 0.02201 | 0.02201 | 0.02201 | 0.0 | 2.78 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.09 Other | | 0.06528 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22692 ave 22692 max 22692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22692 Ave neighs/atom = 195.621 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1611767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611767 -410.37962 -410.37962 70.449253 140.36053 -212.48543 283.47267 -410.37962 0 1611800 -410.38016 -410.38016 -6.1429211 -4.1821758 -7.1073772 -7.1392103 -410.38016 0 1611900 -410.38018 -410.38018 -0.60231099 -0.69949133 -0.11805511 -0.98938653 -410.38018 0 1612000 -410.38018 -410.38018 0.15696095 0.049800986 0.093093169 0.32798868 -410.38018 0 1612100 -410.38018 -410.38018 -0.11534072 -0.21085686 -0.1097011 -0.025464182 -410.38018 0 1612200 -410.38018 -410.38018 0.017852541 0.023066178 -0.010906182 0.041397627 -410.38018 0 1612300 -410.38018 -410.38018 -0.0021803419 -0.00018895462 -0.0051284627 -0.0012236083 -410.38018 0 1612400 -410.38018 -410.38018 -0.0011127824 -0.0015867943 -3.7843208e-05 -0.0017137096 -410.38018 0 1612500 -410.38018 -410.38018 2.8959415e-06 -0.00014278743 0.00014769443 3.7808274e-06 -410.38018 0 1612600 -410.38018 -410.38018 3.1663904e-09 1.331944e-08 -1.8836623e-08 1.5016354e-08 -410.38018 0 1612700 -410.38018 -410.38018 3.3107979e-09 2.6244666e-09 5.5270802e-09 1.7808468e-09 -410.38018 0 1612793 -410.38018 -410.38018 -2.1040226e-09 -5.900513e-09 -7.8898087e-10 3.7742615e-10 -410.38018 0 Loop time of 1.14829 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 = -410.379616839 -410.380183599 -410.380183599 Force two-norm initial, final = 0.340423 5.40742e-12 Force max component initial, final = 0.242701 5.05175e-12 Final line search alpha, max atom move = 1 5.05175e-12 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0044 | 1.0044 | 1.0044 | 0.0 | 87.47 Neigh | 0.015658 | 0.015658 | 0.015658 | 0.0 | 1.36 Comm | 0.03142 | 0.03142 | 0.03142 | 0.0 | 2.74 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.0010133 | 0.0010133 | 0.0010133 | 0.0 | 0.09 Other | | 0.09563 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22836 ave 22836 max 22836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22836 Ave neighs/atom = 196.862 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1612793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612793 -410.32695 -410.32695 128.8022 46.146233 -169.99906 510.25942 -410.32695 0 1612800 -410.32826 -410.32826 40.556015 44.150009 35.47799 42.040045 -410.32826 0 1612900 -410.32863 -410.32863 0.74710106 -5.9862829 2.6028612 5.6247248 -410.32863 0 1613000 -410.32863 -410.32863 -2.0242499 -2.0725785 -2.6932156 -1.3069556 -410.32863 0 1613100 -410.32863 -410.32863 -0.12807538 -0.071118982 -0.1109899 -0.20211726 -410.32863 0 1613200 -410.32863 -410.32863 -0.016015028 -0.057514687 0.023624287 -0.014154685 -410.32863 0 1613300 -410.32863 -410.32863 -0.01151439 -0.013141318 -0.00037421847 -0.021027635 -410.32863 0 1613400 -410.32863 -410.32863 0.006490421 0.0086539624 0.0013761655 0.0094411352 -410.32863 0 1613500 -410.32863 -410.32863 -0.00021553395 -0.0034826708 -0.00079194621 0.0036280152 -410.32863 0 1613600 -410.32863 -410.32863 5.1323035e-07 1.4513204e-06 -2.8303291e-06 2.9186998e-06 -410.32863 0 1613700 -410.32863 -410.32863 1.4758017e-07 1.3194421e-07 2.3691151e-08 2.8710516e-07 -410.32863 0 1613800 -410.32863 -410.32863 3.6700464e-09 -1.1068899e-08 -3.9960127e-09 2.6075051e-08 -410.32863 0 1613900 -410.32863 -410.32863 1.4350551e-08 1.2797442e-08 1.4726531e-08 1.5527679e-08 -410.32863 0 1613940 -410.32863 -410.32863 -3.0762335e-09 -5.980503e-09 -2.6449173e-09 -6.0328029e-10 -410.32863 0 Loop time of 1.32806 on 1 procs for 1147 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.326952613 -410.328631617 -410.328631617 Force two-norm initial, final = 0.492138 5.823e-12 Force max component initial, final = 0.436895 5.12126e-12 Final line search alpha, max atom move = 1 5.12126e-12 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1609 | 1.1609 | 1.1609 | 0.0 | 87.41 Neigh | 0.017283 | 0.017283 | 0.017283 | 0.0 | 1.30 Comm | 0.036515 | 0.036515 | 0.036515 | 0.0 | 2.75 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.02 Modify | 0.0011652 | 0.0011652 | 0.0011652 | 0.0 | 0.09 Other | | 0.112 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 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 : 1613940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613940 -410.2579 -410.2579 171.88789 -74.681778 -134.20103 724.54649 -410.2579 0 1614000 -410.26091 -410.26091 -12.72003 -5.9000617 -14.929015 -17.331013 -410.26091 0 1614100 -410.26097 -410.26097 1.3868928 -1.3491012 5.9482483 -0.43846857 -410.26097 0 1614200 -410.26097 -410.26097 -0.065253489 -0.01281476 0.14602855 -0.32897425 -410.26097 0 1614300 -410.26097 -410.26097 -0.016132583 -0.019458768 -0.016249301 -0.01268968 -410.26097 0 1614358 -410.26097 -410.26097 -0.037153587 0.019632244 -0.12774515 -0.0033478521 -410.26097 0 Loop time of 0.504213 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 = -410.257895042 -410.26097246 -410.26097246 Force two-norm initial, final = 0.674253 0.000111155 Force max component initial, final = 0.62044 0.000109413 Final line search alpha, max atom move = 1 0.000109413 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41656 | 0.41656 | 0.41656 | 0.0 | 82.62 Neigh | 0.031911 | 0.031911 | 0.031911 | 0.0 | 6.33 Comm | 0.014813 | 0.014813 | 0.014813 | 0.0 | 2.94 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.10 Other | | 0.04032 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22800 ave 22800 max 22800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22800 Ave neighs/atom = 196.552 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 : 1614358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614358 -410.17938 -410.17938 207.5911 -180.28289 -103.98279 907.03899 -410.17938 0 1614400 -410.1836 -410.1836 -175.71029 -306.09039 -69.894572 -151.1459 -410.1836 0 1614500 -410.18374 -410.18374 -20.253055 -15.939255 -16.858396 -27.961513 -410.18374 0 1614600 -410.18374 -410.18374 1.0336909 1.7835374 0.054488094 1.263047 -410.18374 0 1614700 -410.18374 -410.18374 -0.042290447 0.013098721 -0.11159034 -0.028379726 -410.18374 0 1614800 -410.18374 -410.18374 0.0063988222 0.012252746 0.037746473 -0.030802753 -410.18374 0 1614900 -410.18374 -410.18374 0.0019675415 0.014016841 0.0048104665 -0.012924683 -410.18374 0 1615000 -410.18374 -410.18374 6.2146285e-05 6.5461613e-05 -0.00016558067 0.00028655791 -410.18374 0 1615003 -410.18374 -410.18374 0.00017202395 0.00061523606 -0.0001440216 4.4857399e-05 -410.18374 0 Loop time of 0.775563 on 1 procs for 645 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.179376443 -410.183742494 -410.183742494 Force two-norm initial, final = 0.841745 5.50911e-07 Force max component initial, final = 0.776839 5.27131e-07 Final line search alpha, max atom move = 1 5.27131e-07 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65311 | 0.65311 | 0.65311 | 0.0 | 84.21 Neigh | 0.035164 | 0.035164 | 0.035164 | 0.0 | 4.53 Comm | 0.022593 | 0.022593 | 0.022593 | 0.0 | 2.91 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.09 Other | | 0.06387 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22752 ave 22752 max 22752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22752 Ave neighs/atom = 196.138 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 : 1615003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615003 -410.09688 -410.09688 225.88752 -239.77229 -98.450085 1015.8849 -410.09688 0 1615100 -410.10196 -410.10196 -11.052612 -5.4930218 -12.530193 -15.134621 -410.10196 0 1615200 -410.10196 -410.10196 -0.20019109 0.10974394 -0.26389293 -0.44642429 -410.10196 0 1615300 -410.10196 -410.10196 0.48827975 1.0271913 0.15477282 0.28287516 -410.10196 0 1615400 -410.10196 -410.10196 -0.025449285 -0.08362758 0.11531816 -0.10803843 -410.10196 0 1615500 -410.10196 -410.10196 -0.0015003447 -0.0024860662 -0.00074137683 -0.001273591 -410.10196 0 1615600 -410.10196 -410.10196 -3.4562727e-06 -4.1451656e-06 -1.9318593e-06 -4.2917932e-06 -410.10196 0 1615700 -410.10196 -410.10196 1.2530238e-08 -1.1556035e-07 1.0685742e-07 4.6293643e-08 -410.10196 0 1615800 -410.10196 -410.10196 3.8243587e-09 2.891465e-09 6.9866969e-09 1.5949141e-09 -410.10196 0 1615836 -410.10196 -410.10196 4.5416618e-09 8.080648e-09 6.5834644e-10 4.8859909e-09 -410.10196 0 Loop time of 0.992825 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 = -410.096881236 -410.101964726 -410.101964726 Force two-norm initial, final = 0.944301 8.19524e-12 Force max component initial, final = 0.870243 6.92533e-12 Final line search alpha, max atom move = 1 6.92533e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84568 | 0.84568 | 0.84568 | 0.0 | 85.18 Neigh | 0.03492 | 0.03492 | 0.03492 | 0.0 | 3.52 Comm | 0.02845 | 0.02845 | 0.02845 | 0.0 | 2.87 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.08 Other | | 0.0828 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22748 ave 22748 max 22748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22748 Ave neighs/atom = 196.103 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 : 1615836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615836 -410.01467 -410.01467 207.15818 -334.98461 -75.336569 1031.7957 -410.01467 0 1615900 -410.01962 -410.01962 -1.8247928 -3.9663092 2.3020294 -3.8100985 -410.01962 0 1616000 -410.01968 -410.01968 1.6512525 3.3452768 4.9665842 -3.3581036 -410.01968 0 1616100 -410.01969 -410.01969 -8.0349058 -7.5019974 -7.7368036 -8.8659164 -410.01969 0 1616200 -410.01969 -410.01969 0.41948668 -0.78543989 1.3060989 0.73780104 -410.01969 0 1616300 -410.01969 -410.01969 -0.026310963 -0.031993135 -0.022959903 -0.023979851 -410.01969 0 1616400 -410.01969 -410.01969 -0.020661146 -0.054046101 -0.019273051 0.011335714 -410.01969 0 1616500 -410.01969 -410.01969 -0.016119016 -0.0063265026 -0.026457619 -0.015572925 -410.01969 0 1616510 -410.01969 -410.01969 -0.003559744 -0.001692357 -0.0033012622 -0.0056856127 -410.01969 0 Loop time of 0.865162 on 1 procs for 674 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.01467198 -410.019687328 -410.019687328 Force two-norm initial, final = 0.97622 7.52191e-06 Force max component initial, final = 0.884073 4.87042e-06 Final line search alpha, max atom move = 1 4.87042e-06 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68359 | 0.68359 | 0.68359 | 0.0 | 79.01 Neigh | 0.08719 | 0.08719 | 0.08719 | 0.0 | 10.08 Comm | 0.027251 | 0.027251 | 0.027251 | 0.0 | 3.15 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.08 Other | | 0.06629 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22756 ave 22756 max 22756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22756 Ave neighs/atom = 196.172 Neighbor list builds = 169 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 : 1616510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616510 -409.93579 -409.93579 163.27292 -385.02794 -91.667445 966.51414 -409.93579 0 1616600 -409.94016 -409.94016 -2.4416324 0.7165234 -3.0977436 -4.9436769 -409.94016 0 1616700 -409.94017 -409.94017 1.2077832 2.7930615 1.0989852 -0.26869712 -409.94017 0 1616800 -409.94017 -409.94017 0.26642759 0.048558379 0.69833208 0.052392312 -409.94017 0 1616900 -409.94017 -409.94017 0.14008598 0.16124833 0.10025944 0.15875017 -409.94017 0 1617000 -409.94017 -409.94017 8.4228351e-06 -9.4512022e-05 0.00011749403 2.2864948e-06 -409.94017 0 1617100 -409.94017 -409.94017 1.7756029e-08 -8.3788879e-08 1.1433531e-08 1.2562343e-07 -409.94017 0 1617107 -409.94017 -409.94017 -1.2657878e-08 -3.9966832e-08 -1.1903303e-08 1.3896501e-08 -409.94017 0 Loop time of 0.692234 on 1 procs for 597 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.935794174 -409.940168615 -409.940168615 Force two-norm initial, final = 0.936283 5.48923e-11 Force max component initial, final = 0.828305 3.42671e-11 Final line search alpha, max atom move = 1 3.42671e-11 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58673 | 0.58673 | 0.58673 | 0.0 | 84.76 Neigh | 0.028405 | 0.028405 | 0.028405 | 0.0 | 4.10 Comm | 0.020598 | 0.020598 | 0.020598 | 0.0 | 2.98 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.08 Other | | 0.05584 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22988 ave 22988 max 22988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22988 Ave neighs/atom = 198.172 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 : 1617107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617107 -409.86323 -409.86323 121.9873 -398.20061 -99.926132 864.08864 -409.86323 0 1617200 -409.86678 -409.86678 7.931625 13.440827 2.0265756 8.3274726 -409.86678 0 1617300 -409.86678 -409.86678 0.49750576 0.53741953 0.6758642 0.27923355 -409.86678 0 1617400 -409.86678 -409.86678 0.0011818971 -0.021366173 -0.0050078123 0.029919677 -409.86678 0 1617500 -409.86678 -409.86678 0.00046396895 0.00042893268 0.00048000584 0.00048296832 -409.86678 0 1617600 -409.86678 -409.86678 2.8079735e-07 3.7511067e-07 2.4947769e-07 2.178037e-07 -409.86678 0 1617648 -409.86678 -409.86678 -1.2650175e-09 2.1256618e-09 -4.2583931e-09 -1.6623213e-09 -409.86678 0 Loop time of 0.622427 on 1 procs for 541 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 = -409.863227132 -409.866781837 -409.866781837 Force two-norm initial, final = 0.856785 6.37352e-12 Force max component initial, final = 0.740651 3.65048e-12 Final line search alpha, max atom move = 1 3.65048e-12 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52727 | 0.52727 | 0.52727 | 0.0 | 84.71 Neigh | 0.026118 | 0.026118 | 0.026118 | 0.0 | 4.20 Comm | 0.018785 | 0.018785 | 0.018785 | 0.0 | 3.02 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.09 Other | | 0.04961 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23000 ave 23000 max 23000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23000 Ave neighs/atom = 198.276 Neighbor list builds = 55 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 : 1617648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617648 -409.79946 -409.79946 95.146102 -359.97087 -95.046133 740.45531 -409.79946 0 1617700 -409.80206 -409.80206 12.41666 1.6526719 30.107491 5.4898167 -409.80206 0 1617800 -409.80213 -409.80213 1.577955 -0.99879381 2.6954493 3.0372095 -409.80213 0 1617900 -409.80213 -409.80213 2.9962718 1.7184537 4.2172576 3.0531041 -409.80213 0 1618000 -409.80213 -409.80213 0.011966008 -0.026920611 0.39641584 -0.3335972 -409.80213 0 1618048 -409.80213 -409.80213 -0.0005591368 -0.028703126 0.0055623188 0.021463397 -409.80213 0 Loop time of 0.462272 on 1 procs for 400 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.799462738 -409.802126645 -409.802126645 Force two-norm initial, final = 0.742666 3.522e-05 Force max component initial, final = 0.634773 2.46149e-05 Final line search alpha, max atom move = 1 2.46149e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38414 | 0.38414 | 0.38414 | 0.0 | 83.10 Neigh | 0.027991 | 0.027991 | 0.027991 | 0.0 | 6.06 Comm | 0.013622 | 0.013622 | 0.013622 | 0.0 | 2.95 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.08 Other | | 0.03604 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22992 ave 22992 max 22992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22992 Ave neighs/atom = 198.207 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 : 1618048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618048 -409.74617 -409.74617 63.136128 -311.57527 -93.032147 594.0158 -409.74617 0 1618100 -409.74789 -409.74789 -50.508543 -26.71281 -73.569397 -51.243422 -409.74789 0 1618200 -409.74795 -409.74795 0.79524244 1.5066137 0.24194986 0.63716381 -409.74795 0 1618300 -409.74795 -409.74795 0.4816059 -0.82316624 -0.10014549 2.3681294 -409.74795 0 1618400 -409.74795 -409.74795 0.1715877 -0.13798243 1.0484267 -0.39568116 -409.74795 0 1618500 -409.74795 -409.74795 0.011063737 -0.055428965 0.094913206 -0.0062930291 -409.74795 0 1618600 -409.74795 -409.74795 -0.00028316727 -0.00019374539 -0.0004569551 -0.00019880131 -409.74795 0 1618700 -409.74795 -409.74795 -0.00010063448 -0.00042400215 0.00016780295 -4.5704235e-05 -409.74795 0 1618800 -409.74795 -409.74795 -1.373127e-08 -5.3507654e-08 -7.3948419e-08 8.6262264e-08 -409.74795 0 1618900 -409.74795 -409.74795 5.0406829e-09 -8.2825116e-09 5.5773984e-09 1.7827162e-08 -409.74795 0 1618912 -409.74795 -409.74795 -1.7188541e-08 -5.8104809e-09 -2.0913253e-08 -2.484189e-08 -409.74795 0 Loop time of 1.00218 on 1 procs for 864 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.746172899 -409.747949582 -409.747949582 Force two-norm initial, final = 0.607417 2.84955e-11 Force max component initial, final = 0.509297 2.12955e-11 Final line search alpha, max atom move = 1 2.12955e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86083 | 0.86083 | 0.86083 | 0.0 | 85.90 Neigh | 0.028811 | 0.028811 | 0.028811 | 0.0 | 2.87 Comm | 0.028238 | 0.028238 | 0.028238 | 0.0 | 2.82 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.02 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.09 Other | | 0.08323 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23012 ave 23012 max 23012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23012 Ave neighs/atom = 198.379 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 : 1618912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618912 -409.70437 -409.70437 49.596501 -237.21332 -79.013763 465.01659 -409.70437 0 1619000 -409.70545 -409.70545 -6.0740339 -6.1579597 -0.54016656 -11.523975 -409.70545 0 1619100 -409.70546 -409.70546 -0.56817117 -0.75425981 -0.8330723 -0.11718141 -409.70546 0 1619200 -409.70546 -409.70546 -0.21144692 -0.26534655 -0.43481431 0.065820087 -409.70546 0 1619259 -409.70546 -409.70546 0.079653552 0.18755988 0.024486953 0.02691382 -409.70546 0 Loop time of 0.407548 on 1 procs for 347 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.704371334 -409.705456542 -409.705456542 Force two-norm initial, final = 0.473757 0.000175583 Force max component initial, final = 0.398733 0.000160858 Final line search alpha, max atom move = 1 0.000160858 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34878 | 0.34878 | 0.34878 | 0.0 | 85.58 Neigh | 0.013335 | 0.013335 | 0.013335 | 0.0 | 3.27 Comm | 0.011422 | 0.011422 | 0.011422 | 0.0 | 2.80 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Modify | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.08 Other | | 0.03361 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 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 : 1619259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619259 -409.67471 -409.67471 35.43669 -157.57088 -65.319868 329.20082 -409.67471 0 1619300 -409.67525 -409.67525 2.9006666 -18.27119 0.46401737 26.509173 -409.67525 0 1619400 -409.67526 -409.67526 0.23163602 0.22470573 0.31905783 0.15114448 -409.67526 0 1619500 -409.67526 -409.67526 -0.064922659 -0.037498681 -0.16444558 0.0071762828 -409.67526 0 1619600 -409.67526 -409.67526 -0.0039456919 -0.0037314394 -0.0012424746 -0.0068631615 -409.67526 0 1619700 -409.67526 -409.67526 -4.8352803e-07 -3.6665837e-07 -4.0440161e-07 -6.7952411e-07 -409.67526 0 1619800 -409.67526 -409.67526 -2.8135163e-10 1.463028e-09 6.6638986e-09 -8.9709816e-09 -409.67526 0 1619900 -409.67526 -409.67526 -5.4574078e-10 2.9449655e-09 1.3790881e-10 -4.7200967e-09 -409.67526 0 1620000 -409.67526 -409.67526 1.3929116e-10 -8.3525139e-11 -5.9523138e-10 1.09663e-09 -409.67526 0 1620015 -409.67526 -409.67526 8.8962562e-10 2.8087534e-09 -9.2877262e-10 7.888961e-10 -409.67526 0 Loop time of 0.841076 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 = -409.674711183 -409.675256705 -409.675256705 Force two-norm initial, final = 0.332975 3.0383e-12 Force max component initial, final = 0.282298 2.4089e-12 Final line search alpha, max atom move = 1 2.4089e-12 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73042 | 0.73042 | 0.73042 | 0.0 | 86.84 Neigh | 0.016553 | 0.016553 | 0.016553 | 0.0 | 1.97 Comm | 0.023326 | 0.023326 | 0.023326 | 0.0 | 2.77 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.09 Other | | 0.0699 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 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 : 1620015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620015 -409.65754 -409.65754 19.228786 -76.652172 -53.108999 187.44753 -409.65754 0 1620100 -409.65772 -409.65772 -5.5078708 -3.5231913 -10.002218 -2.9982027 -409.65772 0 1620200 -409.65772 -409.65772 0.11136072 0.14680762 0.19504752 -0.007772976 -409.65772 0 1620300 -409.65772 -409.65772 -0.0045168385 0.043005545 -0.024741524 -0.031814536 -409.65772 0 1620400 -409.65772 -409.65772 -0.00024974041 0.0015593491 -0.0021099352 -0.00019863504 -409.65772 0 1620500 -409.65772 -409.65772 4.740771e-05 2.3862342e-05 1.384127e-05 0.00010451952 -409.65772 0 1620600 -409.65772 -409.65772 -1.0951256e-08 -1.734215e-08 1.000452e-07 -1.1555682e-07 -409.65772 0 1620700 -409.65772 -409.65772 9.8575392e-09 -4.2624706e-10 3.4946299e-08 -4.9474346e-09 -409.65772 0 1620792 -409.65772 -409.65772 6.3703644e-10 3.4926851e-09 -1.8180683e-10 -1.399769e-09 -409.65772 0 Loop time of 0.883373 on 1 procs for 777 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.657538146 -409.657721243 -409.657721243 Force two-norm initial, final = 0.188492 4.24356e-12 Force max component initial, final = 0.160749 2.99541e-12 Final line search alpha, max atom move = 1 2.99541e-12 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77126 | 0.77126 | 0.77126 | 0.0 | 87.31 Neigh | 0.010766 | 0.010766 | 0.010766 | 0.0 | 1.22 Comm | 0.024576 | 0.024576 | 0.024576 | 0.0 | 2.78 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.09 Other | | 0.07586 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22992 ave 22992 max 22992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22992 Ave neighs/atom = 198.207 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1620792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620792 -409.65304 -409.65304 2.6051987 5.360542 -41.670787 44.125841 -409.65304 0 1620800 -409.65305 -409.65305 0.24835866 14.132386 -7.7425481 -5.6447621 -409.65305 0 1620900 -409.65305 -409.65305 2.0520269 1.729297 1.6295539 2.7972299 -409.65305 0 1621000 -409.65305 -409.65305 -0.25239958 -0.45295511 -0.4494555 0.14521187 -409.65305 0 1621100 -409.65305 -409.65305 0.0962225 0.27038113 0.27544278 -0.2571564 -409.65305 0 1621200 -409.65305 -409.65305 -0.0093066811 0.0048767364 -0.025706142 -0.0070906377 -409.65305 0 1621300 -409.65305 -409.65305 -0.00034195521 -0.0012346489 -0.001049881 0.0012586643 -409.65305 0 1621400 -409.65305 -409.65305 -3.5961604e-06 -2.5993729e-06 -4.5823113e-06 -3.6067971e-06 -409.65305 0 1621500 -409.65305 -409.65305 7.2788836e-09 1.1962764e-07 7.0021187e-08 -1.6781217e-07 -409.65305 0 1621600 -409.65305 -409.65305 1.4740145e-09 3.7745676e-09 1.7566942e-09 -1.1092184e-09 -409.65305 0 1621700 -409.65305 -409.65305 -3.4452893e-09 -2.9093758e-09 -2.6633924e-09 -4.7630997e-09 -409.65305 0 1621800 -409.65305 -409.65305 4.2190657e-09 -3.5911348e-10 5.2842582e-09 7.7320522e-09 -409.65305 0 1621816 -409.65305 -409.65305 1.999829e-09 1.3146898e-09 1.2851808e-09 3.3996163e-09 -409.65305 0 Loop time of 1.16782 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 = -409.65303705 -409.653054681 -409.653054681 Force two-norm initial, final = 0.0552568 3.56909e-12 Force max component initial, final = 0.0378422 2.91546e-12 Final line search alpha, max atom move = 1 2.91546e-12 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0326 | 1.0326 | 1.0326 | 0.0 | 88.42 Neigh | 0.0017054 | 0.0017054 | 0.0017054 | 0.0 | 0.15 Comm | 0.031424 | 0.031424 | 0.031424 | 0.0 | 2.69 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.02 Modify | 0.001044 | 0.001044 | 0.001044 | 0.0 | 0.09 Other | | 0.1008 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22992 ave 22992 max 22992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22992 Ave neighs/atom = 198.207 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1621816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621816 -409.66128 -409.66128 -13.312127 87.703002 -30.4765 -97.162883 -409.66128 0 1621900 -409.66133 -409.66133 1.0548147 0.82057155 0.61316533 1.7307071 -409.66133 0 1622000 -409.66133 -409.66133 0.14174416 0.37752012 0.62460124 -0.57688889 -409.66133 0 1622100 -409.66133 -409.66133 0.0098930763 -0.004700509 0.0053298431 0.029049895 -409.66133 0 1622200 -409.66133 -409.66133 0.00011434082 -0.00021520554 -0.00026656791 0.0008247959 -409.66133 0 1622300 -409.66133 -409.66133 3.4663034e-08 1.7576476e-07 -1.1267562e-07 4.0899956e-08 -409.66133 0 1622400 -409.66133 -409.66133 -2.7519637e-09 6.4250568e-09 -7.2328563e-09 -7.4480915e-09 -409.66133 0 1622420 -409.66133 -409.66133 -1.2406931e-09 -1.8194608e-09 -1.3718605e-09 -5.30758e-10 -409.66133 0 Loop time of 0.698212 on 1 procs for 604 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.661279608 -409.661333356 -409.661333356 Force two-norm initial, final = 0.119039 3.22672e-12 Force max component initial, final = 0.0833271 1.56025e-12 Final line search alpha, max atom move = 1 1.56025e-12 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61172 | 0.61172 | 0.61172 | 0.0 | 87.61 Neigh | 0.0072012 | 0.0072012 | 0.0072012 | 0.0 | 1.03 Comm | 0.018995 | 0.018995 | 0.018995 | 0.0 | 2.72 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.09 Other | | 0.05955 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22968 ave 22968 max 22968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22968 Ave neighs/atom = 198 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1622420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622420 -409.68223 -409.68223 -27.378768 169.91781 -18.999149 -233.05497 -409.68223 0 1622500 -409.68251 -409.68251 -7.3631913 3.5225098 -16.006411 -9.6056725 -409.68251 0 1622600 -409.68252 -409.68252 0.39439645 0.059755872 0.44696766 0.6764658 -409.68252 0 1622700 -409.68252 -409.68252 0.0017137409 0.0049749551 0.0027047587 -0.0025384912 -409.68252 0 1622800 -409.68252 -409.68252 -3.2962686e-06 -6.4543764e-05 -7.1975612e-05 0.00012663057 -409.68252 0 1622900 -409.68252 -409.68252 7.7326348e-09 2.2134622e-07 -5.951704e-08 -1.3863128e-07 -409.68252 0 1622907 -409.68252 -409.68252 -1.1687953e-08 2.1485713e-08 -5.0661762e-08 -5.8878101e-09 -409.68252 0 Loop time of 0.542533 on 1 procs for 487 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.682230132 -409.682515185 -409.682515185 Force two-norm initial, final = 0.25732 7.25095e-11 Force max component initial, final = 0.199865 4.34473e-11 Final line search alpha, max atom move = 1 4.34473e-11 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47313 | 0.47313 | 0.47313 | 0.0 | 87.21 Neigh | 0.0083673 | 0.0083673 | 0.0083673 | 0.0 | 1.54 Comm | 0.015081 | 0.015081 | 0.015081 | 0.0 | 2.78 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.02 Modify | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.08 Other | | 0.04542 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22976 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 198.069 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 : 1622907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622907 -409.71573 -409.71573 -38.402373 251.61571 -6.6961455 -360.12668 -409.71573 0 1623000 -409.71642 -409.71642 5.1095367 2.0895709 6.8245152 6.4145238 -409.71642 0 1623100 -409.71642 -409.71642 -0.21979622 -0.76250672 0.19732936 -0.094211304 -409.71642 0 1623200 -409.71642 -409.71642 -0.1049052 -0.18156328 -0.13575161 0.0025992933 -409.71642 0 1623232 -409.71642 -409.71642 -0.033479208 -0.005362359 -0.091291473 -0.0037837921 -409.71642 0 Loop time of 0.37773 on 1 procs for 325 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.715727988 -409.716421898 -409.716421898 Force two-norm initial, final = 0.391799 7.91102e-05 Force max component initial, final = 0.308827 7.82872e-05 Final line search alpha, max atom move = 1 7.82872e-05 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31787 | 0.31787 | 0.31787 | 0.0 | 84.15 Neigh | 0.016862 | 0.016862 | 0.016862 | 0.0 | 4.46 Comm | 0.011544 | 0.011544 | 0.011544 | 0.0 | 3.06 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.09 Other | | 0.03104 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22976 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 198.069 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 : 1623232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623232 -409.76144 -409.76144 -45.065335 332.43357 6.9452336 -474.57481 -409.76144 0 1623300 -409.76267 -409.76267 16.716766 22.410175 21.999817 5.7403054 -409.76267 0 1623400 -409.76269 -409.76269 4.8318274 6.6260622 9.4420782 -1.5726582 -409.76269 0 1623500 -409.76269 -409.76269 -0.18270943 0.019031262 0.037015947 -0.60417551 -409.76269 0 1623600 -409.76269 -409.76269 -0.47218459 -1.7435607 0.52097044 -0.19396353 -409.76269 0 1623700 -409.76269 -409.76269 -0.10096572 -0.10420183 0.088454288 -0.28714963 -409.76269 0 1623800 -409.76269 -409.76269 -0.0026288958 -0.0049354247 -0.0021403914 -0.00081087148 -409.76269 0 1623900 -409.76269 -409.76269 -0.00017499036 0.00036231553 -0.0003587485 -0.00052853811 -409.76269 0 1624000 -409.76269 -409.76269 -4.0713582e-08 -3.7418744e-08 -3.406611e-08 -5.0655894e-08 -409.76269 0 1624073 -409.76269 -409.76269 -1.2477186e-08 -1.1344093e-08 -1.6067874e-08 -1.0019589e-08 -409.76269 0 Loop time of 1.05246 on 1 procs for 841 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.761443023 -409.762692061 -409.762692061 Force two-norm initial, final = 0.517159 2.16092e-11 Force max component initial, final = 0.406947 1.37781e-11 Final line search alpha, max atom move = 1 1.37781e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83565 | 0.83565 | 0.83565 | 0.0 | 79.40 Neigh | 0.10003 | 0.10003 | 0.10003 | 0.0 | 9.50 Comm | 0.033146 | 0.033146 | 0.033146 | 0.0 | 3.15 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.08 Other | | 0.08263 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22972 ave 22972 max 22972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22972 Ave neighs/atom = 198.034 Neighbor list builds = 200 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 : 1624073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624073 -409.81877 -409.81877 -55.805878 398.48935 20.84207 -586.74906 -409.81877 0 1624100 -409.82057 -409.82057 -65.815745 -74.09011 2.9057758 -126.2629 -409.82057 0 1624200 -409.8207 -409.8207 2.8921227 1.5520106 2.3757167 4.7486408 -409.8207 0 1624300 -409.8207 -409.8207 0.024492687 0.87205799 -0.51304979 -0.28553014 -409.8207 0 1624400 -409.8207 -409.8207 -0.030447125 0.25155055 -0.079861426 -0.2630305 -409.8207 0 1624500 -409.8207 -409.8207 -0.003577226 -0.0036237153 -0.0035164645 -0.0035914983 -409.8207 0 1624600 -409.8207 -409.8207 -1.81064e-07 9.75072e-07 -1.3555443e-06 -1.6271973e-07 -409.8207 0 1624620 -409.8207 -409.8207 -3.3985738e-08 -1.3412246e-10 -3.3076269e-08 -6.8746824e-08 -409.8207 0 Loop time of 0.634053 on 1 procs for 547 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.818771291 -409.820699632 -409.820699632 Force two-norm initial, final = 0.633558 5.80967e-10 Force max component initial, final = 0.503096 1.46112e-10 Final line search alpha, max atom move = 1 1.46112e-10 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53224 | 0.53224 | 0.53224 | 0.0 | 83.94 Neigh | 0.03067 | 0.03067 | 0.03067 | 0.0 | 4.84 Comm | 0.018572 | 0.018572 | 0.018572 | 0.0 | 2.93 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.09 Other | | 0.0519 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22976 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 198.069 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1624620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624620 -409.88626 -409.88626 -84.974028 426.15431 32.391051 -713.46745 -409.88626 0 1624700 -409.88901 -409.88901 19.34907 34.221758 40.493115 -16.667663 -409.88901 0 1624800 -409.88903 -409.88903 0.34990482 -0.29520097 -1.9083103 3.2532257 -409.88903 0 1624900 -409.88903 -409.88903 0.1940313 -0.55551149 2.0921485 -0.95454308 -409.88903 0 1625000 -409.88903 -409.88903 0.012096806 0.043750494 0.012221955 -0.019682033 -409.88903 0 1625100 -409.88903 -409.88903 0.009350502 0.012828542 0.0036051275 0.011617836 -409.88903 0 1625200 -409.88903 -409.88903 0.00015569658 0.00038021067 -0.00070550341 0.00079238247 -409.88903 0 1625300 -409.88903 -409.88903 1.8828292e-05 3.5868169e-05 1.2374192e-05 8.2425156e-06 -409.88903 0 1625400 -409.88903 -409.88903 1.639394e-09 1.6380091e-09 9.6590713e-09 -6.3788984e-09 -409.88903 0 1625500 -409.88903 -409.88903 -2.6715975e-09 2.968431e-10 -4.5147826e-09 -3.796853e-09 -409.88903 0 1625508 -409.88903 -409.88903 -2.7025839e-09 -5.1781276e-10 -3.4221113e-09 -4.1678277e-09 -409.88903 0 Loop time of 1.05421 on 1 procs for 888 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.88626464 -409.88902721 -409.88902721 Force two-norm initial, final = 0.742677 5.25532e-12 Force max component initial, final = 0.611689 3.57401e-12 Final line search alpha, max atom move = 1 3.57401e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88776 | 0.88776 | 0.88776 | 0.0 | 84.21 Neigh | 0.046546 | 0.046546 | 0.046546 | 0.0 | 4.42 Comm | 0.031157 | 0.031157 | 0.031157 | 0.0 | 2.96 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.09 Other | | 0.08762 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 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 : 1625508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625508 -409.962 -409.962 -115.75798 431.47185 44.008748 -822.75455 -409.962 0 1625600 -409.96553 -409.96553 -22.520127 -66.683488 -19.577633 18.700738 -409.96553 0 1625700 -409.96558 -409.96558 11.186942 10.670536 12.242291 10.648001 -409.96558 0 1625800 -409.96559 -409.96559 4.2773576 6.021305 7.1226393 -0.31187151 -409.96559 0 1625900 -409.96559 -409.96559 -1.1174637 -2.1693639 0.5166145 -1.6996416 -409.96559 0 1626000 -409.96559 -409.96559 -0.13266609 -0.46558169 -0.048550625 0.11613403 -409.96559 0 1626100 -409.96559 -409.96559 -0.0011410927 -0.011097564 -0.0077666119 0.015440898 -409.96559 0 1626200 -409.96559 -409.96559 -4.8616788e-06 -2.378694e-05 8.9849797e-06 2.1692348e-07 -409.96559 0 1626300 -409.96559 -409.96559 2.2045124e-08 2.5111872e-08 3.9095941e-09 3.7113905e-08 -409.96559 0 1626400 -409.96559 -409.96559 -1.8125455e-08 -1.7233957e-08 -1.8567844e-08 -1.8574565e-08 -409.96559 0 1626494 -409.96559 -409.96559 -3.7155241e-09 -4.2930504e-09 -1.5330611e-09 -5.3204607e-09 -409.96559 0 Loop time of 1.18748 on 1 procs for 986 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.961996416 -409.965589051 -409.965589051 Force two-norm initial, final = 0.830731 6.24048e-12 Force max component initial, final = 0.705298 4.56199e-12 Final line search alpha, max atom move = 1 4.56199e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92868 | 0.92868 | 0.92868 | 0.0 | 78.21 Neigh | 0.12856 | 0.12856 | 0.12856 | 0.0 | 10.83 Comm | 0.038231 | 0.038231 | 0.038231 | 0.0 | 3.22 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.00098181 | 0.00098181 | 0.00098181 | 0.0 | 0.08 Other | | 0.09082 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22757 ave 22757 max 22757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22757 Ave neighs/atom = 196.181 Neighbor list builds = 264 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1626494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626494 -410.04325 -410.04325 -187.75672 330.97973 41.95912 -936.20902 -410.04325 0 1626500 -410.04657 -410.04657 -21.514282 45.306218 -106.77251 -3.0765528 -410.04657 0 1626600 -410.04767 -410.04767 16.609949 26.743363 -7.5327032 30.619186 -410.04767 0 1626700 -410.04773 -410.04773 -1.6154737 4.9849762 -4.7913981 -5.0399992 -410.04773 0 1626800 -410.04773 -410.04773 -0.12596782 -0.3846019 -0.061526895 0.068225346 -410.04773 0 1626900 -410.04773 -410.04773 0.33712528 0.36008487 0.12645402 0.52483696 -410.04773 0 1627000 -410.04773 -410.04773 -0.024676092 0.0076567663 -0.070898665 -0.010786378 -410.04773 0 1627100 -410.04773 -410.04773 -0.0026898972 0.062418331 -0.02791382 -0.042574203 -410.04773 0 1627200 -410.04773 -410.04773 -0.0080313637 -0.0082033494 -0.010204299 -0.0056864424 -410.04773 0 1627300 -410.04773 -410.04773 0.0029311243 0.0025446975 0.0036330775 0.0026155978 -410.04773 0 1627400 -410.04773 -410.04773 4.5240939e-05 8.4368284e-05 -7.2880008e-05 0.00012423454 -410.04773 0 1627500 -410.04773 -410.04773 -1.5420574e-07 -6.2311281e-07 6.6044535e-07 -4.9994975e-07 -410.04773 0 1627600 -410.04773 -410.04773 -3.1027234e-08 4.2916035e-08 -1.076578e-07 -2.8339942e-08 -410.04773 0 1627648 -410.04773 -410.04773 1.4640083e-08 1.3347206e-08 9.99695e-09 2.0576093e-08 -410.04773 0 Loop time of 1.31912 on 1 procs for 1154 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.043248124 -410.04772795 -410.04772795 Force two-norm initial, final = 0.889564 2.28951e-11 Force max component initial, final = 0.802436 1.76399e-11 Final line search alpha, max atom move = 1 1.76399e-11 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1177 | 1.1177 | 1.1177 | 0.0 | 84.73 Neigh | 0.05191 | 0.05191 | 0.05191 | 0.0 | 3.94 Comm | 0.038294 | 0.038294 | 0.038294 | 0.0 | 2.90 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.02 Modify | 0.0011292 | 0.0011292 | 0.0011292 | 0.0 | 0.09 Other | | 0.1099 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22757 ave 22757 max 22757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22757 Ave neighs/atom = 196.181 Neighbor list builds = 112 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1627648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627648 -410.12719 -410.12719 -254.43201 211.71636 57.731833 -1032.7442 -410.12719 0 1627700 -410.13211 -410.13211 -8.1110064 -45.215742 -60.197434 81.080158 -410.13211 0 1627800 -410.13232 -410.13232 8.0962304 -11.209522 -6.6429406 42.141154 -410.13232 0 1627900 -410.13234 -410.13234 2.7956329 0.88709036 0.83130838 6.6684998 -410.13234 0 1628000 -410.13235 -410.13235 -0.35368668 -0.45843453 -0.42259527 -0.18003023 -410.13235 0 1628100 -410.13235 -410.13235 -0.0454817 -0.001918679 -0.036575981 -0.097950439 -410.13235 0 1628200 -410.13235 -410.13235 -0.012517389 -0.011203419 -0.0087446174 -0.017604129 -410.13235 0 1628300 -410.13235 -410.13235 -8.6843863e-05 -0.00014803802 -3.1188557e-05 -8.1305014e-05 -410.13235 0 1628364 -410.13235 -410.13235 -2.7231354e-07 2.9072767e-06 -3.7600394e-06 3.5822054e-08 -410.13235 0 Loop time of 1.00286 on 1 procs for 716 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.12718694 -410.132347037 -410.132347037 Force two-norm initial, final = 0.944018 6.92749e-09 Force max component initial, final = 0.884993 3.22127e-09 Final line search alpha, max atom move = 1 3.22127e-09 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72409 | 0.72409 | 0.72409 | 0.0 | 72.20 Neigh | 0.1708 | 0.1708 | 0.1708 | 0.0 | 17.03 Comm | 0.034683 | 0.034683 | 0.034683 | 0.0 | 3.46 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.08 Other | | 0.07239 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22800 ave 22800 max 22800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22800 Ave neighs/atom = 196.552 Neighbor list builds = 334 Dangerous builds = 295 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1628364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628364 -410.21113 -410.21113 -329.72363 23.208754 79.356523 -1091.7362 -410.21113 0 1628400 -410.21632 -410.21632 -27.259336 34.913812 -101.00885 -15.682973 -410.21632 0 1628500 -410.21663 -410.21663 5.5207262 5.7175054 0.95079126 9.893882 -410.21663 0 1628600 -410.21663 -410.21663 -0.42912893 -1.4739195 0.2028621 -0.016329401 -410.21663 0 1628700 -410.21663 -410.21663 -0.16995276 0.39511586 -0.69409975 -0.21087439 -410.21663 0 1628800 -410.21663 -410.21663 -0.13438965 0.25035749 -0.14171153 -0.51181492 -410.21663 0 1628900 -410.21663 -410.21663 0.11189138 0.13931005 0.09077347 0.10559063 -410.21663 0 1629000 -410.21663 -410.21663 -0.0027007621 -0.013367103 0.0054107294 -0.00014591228 -410.21663 0 1629030 -410.21663 -410.21663 0.026002664 0.022666699 0.01986096 0.035480334 -410.21663 0 Loop time of 0.76654 on 1 procs for 666 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.211132499 -410.216631732 -410.216631732 Force two-norm initial, final = 0.976735 4.04382e-05 Force max component initial, final = 0.935295 3.04012e-05 Final line search alpha, max atom move = 1 3.04012e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64707 | 0.64707 | 0.64707 | 0.0 | 84.41 Neigh | 0.032712 | 0.032712 | 0.032712 | 0.0 | 4.27 Comm | 0.022413 | 0.022413 | 0.022413 | 0.0 | 2.92 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.09 Other | | 0.06355 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 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 : 1629030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629030 -410.29152 -410.29152 -356.8963 -94.574882 68.980414 -1045.0944 -410.29152 0 1629100 -410.29639 -410.29639 31.568998 40.057716 -37.31925 91.968527 -410.29639 0 1629200 -410.29646 -410.29646 -4.0729967 -0.78746594 -1.7166838 -9.7148403 -410.29646 0 1629300 -410.29646 -410.29646 -0.42459999 0.16539352 -0.24787792 -1.1913156 -410.29646 0 1629400 -410.29646 -410.29646 0.32962689 -0.14379161 1.3658483 -0.23317597 -410.29646 0 1629500 -410.29646 -410.29646 -0.18879013 -0.23996313 0.061340605 -0.38774787 -410.29646 0 1629600 -410.29646 -410.29646 -0.070595048 -0.13299027 0.012825248 -0.091620125 -410.29646 0 1629686 -410.29646 -410.29646 -0.00067015461 0.011591826 -0.012199647 -0.0014026433 -410.29646 0 Loop time of 0.775483 on 1 procs for 656 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.291518093 -410.296456727 -410.296456727 Force two-norm initial, final = 0.936498 1.89392e-05 Force max component initial, final = 0.89505 1.0444e-05 Final line search alpha, max atom move = 1 1.0444e-05 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65118 | 0.65118 | 0.65118 | 0.0 | 83.97 Neigh | 0.035514 | 0.035514 | 0.035514 | 0.0 | 4.58 Comm | 0.022914 | 0.022914 | 0.022914 | 0.0 | 2.95 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.09 Other | | 0.06506 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22824 ave 22824 max 22824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22824 Ave neighs/atom = 196.759 Neighbor list builds = 71 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1629686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629686 -410.36261 -410.36261 -328.62431 -214.1858 98.141413 -869.82853 -410.36261 0 1629700 -410.36551 -410.36551 113.99287 213.96432 164.81465 -36.800355 -410.36551 0 1629800 -410.36605 -410.36605 0.03184274 -1.6045548 0.18939831 1.5106847 -410.36605 0 1629900 -410.36605 -410.36605 0.61503302 0.60800973 1.5576602 -0.32057084 -410.36605 0 1630000 -410.36605 -410.36605 0.5220319 0.88965581 0.2400754 0.43636448 -410.36605 0 1630100 -410.36605 -410.36605 -0.59480715 -0.48709542 -0.32150864 -0.9758174 -410.36605 0 1630200 -410.36605 -410.36605 -0.17303039 -0.30972192 -0.11905859 -0.090310676 -410.36605 0 1630300 -410.36605 -410.36605 -0.19882584 -0.40456525 0.060499834 -0.25241212 -410.36605 0 1630400 -410.36605 -410.36605 -0.0048548937 0.039762457 -0.070901398 0.01657426 -410.36605 0 1630496 -410.36605 -410.36605 0.0021621789 0.0099933233 -0.0013526134 -0.0021541731 -410.36605 0 Loop time of 0.933132 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 = -410.362614354 -410.366052869 -410.366052869 Force two-norm initial, final = 0.8019 9.37716e-06 Force max component initial, final = 0.744708 8.55377e-06 Final line search alpha, max atom move = 1 8.55377e-06 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78851 | 0.78851 | 0.78851 | 0.0 | 84.50 Neigh | 0.037396 | 0.037396 | 0.037396 | 0.0 | 4.01 Comm | 0.027691 | 0.027691 | 0.027691 | 0.0 | 2.97 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.09 Other | | 0.07852 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22844 ave 22844 max 22844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22844 Ave neighs/atom = 196.931 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 : 1630496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630496 -410.41552 -410.41552 -247.63575 -270.22986 149.7088 -622.38618 -410.41552 0 1630500 -410.41609 -410.41609 -683.03147 -97.894818 -1145.1421 -806.05751 -410.41609 0 1630600 -410.41729 -410.41729 -0.79513814 -4.7372203 2.2762929 0.075513033 -410.41729 0 1630700 -410.4173 -410.4173 -1.0346699 -1.0190276 -0.21785244 -1.8671295 -410.4173 0 1630800 -410.4173 -410.4173 -0.22646307 -0.28183603 -0.37980265 -0.017750524 -410.4173 0 1630900 -410.4173 -410.4173 1.0833736 2.1835092 0.30837025 0.75824133 -410.4173 0 1631000 -410.4173 -410.4173 -0.35300697 -0.20258021 -0.013305638 -0.84313505 -410.4173 0 1631100 -410.4173 -410.4173 0.030699022 -0.049360294 0.12252485 0.018932506 -410.4173 0 1631200 -410.4173 -410.4173 -0.068474009 0.034502607 -0.21610561 -0.023819028 -410.4173 0 1631299 -410.4173 -410.4173 -0.025443717 -0.047673137 -0.040977855 0.012319842 -410.4173 0 Loop time of 0.938335 on 1 procs for 803 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.415522293 -410.417298956 -410.417298956 Force two-norm initial, final = 0.615447 6.15395e-05 Force max component initial, final = 0.532724 4.08018e-05 Final line search alpha, max atom move = 1 4.08018e-05 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79837 | 0.79837 | 0.79837 | 0.0 | 85.08 Neigh | 0.031271 | 0.031271 | 0.031271 | 0.0 | 3.33 Comm | 0.027114 | 0.027114 | 0.027114 | 0.0 | 2.89 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.09 Other | | 0.08059 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22836 ave 22836 max 22836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22836 Ave neighs/atom = 196.862 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 : 1631299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631299 -410.44436 -410.44436 -133.5575 -282.7461 210.0395 -327.96591 -410.44436 0 1631300 -410.44441 -410.44441 162.58986 91.969351 265.89298 129.90724 -410.44441 0 1631400 -410.44489 -410.44489 2.1417534 -7.8618845 4.740199 9.5469456 -410.44489 0 1631500 -410.44489 -410.44489 -0.36837042 -0.50812818 -0.66219596 0.065212888 -410.44489 0 1631600 -410.44489 -410.44489 -0.0061572784 -0.099812824 0.069749608 0.011591381 -410.44489 0 1631700 -410.44489 -410.44489 0.60940705 0.43701153 0.30299568 1.0882139 -410.44489 0 1631800 -410.44489 -410.44489 -0.010493006 -0.016043257 -0.0034342791 -0.012001481 -410.44489 0 1631810 -410.44489 -410.44489 -0.019386126 -0.040384572 -0.010764945 -0.007008862 -410.44489 0 Loop time of 0.609191 on 1 procs for 511 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.444362279 -410.444890538 -410.444890538 Force two-norm initial, final = 0.420307 3.92786e-05 Force max component initial, final = 0.28067 3.45632e-05 Final line search alpha, max atom move = 1 3.45632e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51886 | 0.51886 | 0.51886 | 0.0 | 85.17 Neigh | 0.019609 | 0.019609 | 0.019609 | 0.0 | 3.22 Comm | 0.017653 | 0.017653 | 0.017653 | 0.0 | 2.90 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.09 Other | | 0.05238 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22844 ave 22844 max 22844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22844 Ave neighs/atom = 196.931 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 : 1631810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631810 -410.44771 -410.44771 -19.189913 -292.09939 262.96842 -28.438777 -410.44771 0 1631900 -410.44779 -410.44779 3.0998455 4.4542555 8.4411521 -3.5958711 -410.44779 0 1632000 -410.44779 -410.44779 1.0320008 1.107288 1.621707 0.36700724 -410.44779 0 1632100 -410.44779 -410.44779 1.5912287 1.9148469 3.1341107 -0.27527156 -410.44779 0 1632200 -410.44779 -410.44779 0.26358289 0.32181663 0.52895228 -0.060020262 -410.44779 0 1632300 -410.44779 -410.44779 0.28178911 0.31258759 0.46978559 0.062994154 -410.44779 0 1632400 -410.44779 -410.44779 0.20150075 0.23842396 0.38076253 -0.014684244 -410.44779 0 1632500 -410.44779 -410.44779 0.11262114 0.13333665 0.21271185 -0.0081850793 -410.44779 0 1632600 -410.44779 -410.44779 -0.049581919 -0.043633952 -0.082095626 -0.02301618 -410.44779 0 1632700 -410.44779 -410.44779 0.013538074 0.014481908 0.036519578 -0.010387264 -410.44779 0 1632800 -410.44779 -410.44779 0.010562501 0.012278038 0.019137622 0.00027184429 -410.44779 0 1632829 -410.44779 -410.44779 -0.033120978 -0.066879237 -0.013267869 -0.019215827 -410.44779 0 Loop time of 1.1697 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 = -410.447707277 -410.44779314 -410.44779314 Force two-norm initial, final = 0.33794 6.52753e-05 Force max component initial, final = 0.249954 5.72411e-05 Final line search alpha, max atom move = 1 5.72411e-05 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0109 | 1.0109 | 1.0109 | 0.0 | 86.42 Neigh | 0.023479 | 0.023479 | 0.023479 | 0.0 | 2.01 Comm | 0.033232 | 0.033232 | 0.033232 | 0.0 | 2.84 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.02 Modify | 0.0011148 | 0.0011148 | 0.0011148 | 0.0 | 0.10 Other | | 0.1008 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22656 ave 22656 max 22656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22656 Ave neighs/atom = 195.31 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 : 1632829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632829 -410.42868 -410.42868 85.60893 -286.34918 303.00484 240.17113 -410.42868 0 1632900 -410.42905 -410.42905 -5.3037005 -7.2645831 -9.6199981 0.97347958 -410.42905 0 1633000 -410.42906 -410.42906 -2.7274697 -3.9621136 -6.004077 1.7837815 -410.42906 0 1633100 -410.42906 -410.42906 -1.742639 -2.3208992 -3.3303115 0.42329376 -410.42906 0 1633200 -410.42906 -410.42906 -2.212764 -2.0662803 -2.4535741 -2.1184375 -410.42906 0 1633300 -410.42906 -410.42906 0.042044468 0.13165705 -0.02632891 0.020805269 -410.42906 0 1633400 -410.42906 -410.42906 0.053480691 -0.066321142 0.019890133 0.20687308 -410.42906 0 1633500 -410.42906 -410.42906 -0.0027913972 -0.00070916001 -0.0036840147 -0.0039810168 -410.42906 0 1633600 -410.42906 -410.42906 -0.0009559793 -0.00017992862 -0.0013652259 -0.0013227834 -410.42906 0 1633700 -410.42906 -410.42906 7.9469079e-07 3.4186396e-07 4.9229614e-07 1.5499123e-06 -410.42906 0 1633800 -410.42906 -410.42906 -2.4255263e-09 -3.1554697e-09 3.247425e-10 -4.4458516e-09 -410.42906 0 1633900 -410.42906 -410.42906 2.3097468e-09 4.3874722e-09 5.6742362e-10 1.9743446e-09 -410.42906 0 1633904 -410.42906 -410.42906 -5.201776e-09 -2.596215e-09 1.7725907e-10 -1.3186372e-08 -410.42906 0 Loop time of 1.22187 on 1 procs for 1075 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.428679362 -410.429060257 -410.429060257 Force two-norm initial, final = 0.418046 1.16535e-11 Force max component initial, final = 0.259281 1.12826e-11 Final line search alpha, max atom move = 1 1.12826e-11 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.037 | 1.037 | 1.037 | 0.0 | 84.87 Neigh | 0.045695 | 0.045695 | 0.045695 | 0.0 | 3.74 Comm | 0.035818 | 0.035818 | 0.035818 | 0.0 | 2.93 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.02 Modify | 0.0010405 | 0.0010405 | 0.0010405 | 0.0 | 0.09 Other | | 0.1021 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22652 ave 22652 max 22652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22652 Ave neighs/atom = 195.276 Neighbor list builds = 93 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633904 -410.39297 -410.39297 131.63647 -367.85445 327.01543 435.74843 -410.39297 0 1634000 -410.39396 -410.39396 5.1668071 4.1192478 4.104013 7.2771604 -410.39396 0 1634100 -410.39396 -410.39396 0.39751926 0.82470195 0.71765253 -0.34979668 -410.39396 0 1634200 -410.39396 -410.39396 -0.020788514 -0.015748292 -0.017071852 -0.029545398 -410.39396 0 1634300 -410.39396 -410.39396 0.031079407 0.024643604 0.030774532 0.037820084 -410.39396 0 1634400 -410.39396 -410.39396 0.00071847221 -0.0002823526 0.0024911868 -5.341754e-05 -410.39396 0 1634500 -410.39396 -410.39396 -2.3531646e-05 0.0001575018 -0.00027096208 4.2865342e-05 -410.39396 0 1634514 -410.39396 -410.39396 -4.1748957e-07 -3.088163e-06 1.5155807e-05 -1.3320113e-05 -410.39396 0 Loop time of 0.678672 on 1 procs for 610 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.392971082 -410.393964425 -410.393964425 Force two-norm initial, final = 0.575416 4.53675e-08 Force max component initial, final = 0.372879 1.2967e-08 Final line search alpha, max atom move = 1 1.2967e-08 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5864 | 0.5864 | 0.5864 | 0.0 | 86.40 Neigh | 0.015435 | 0.015435 | 0.015435 | 0.0 | 2.27 Comm | 0.019222 | 0.019222 | 0.019222 | 0.0 | 2.83 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.09 Other | | 0.05686 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22872 ave 22872 max 22872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22872 Ave neighs/atom = 197.172 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1634514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634514 -410.43592 -410.43592 -171.85386 -32.632218 15.218584 -498.14795 -410.43592 0 1634600 -410.43706 -410.43706 6.6185216 7.8182387 1.1909355 10.846391 -410.43706 0 1634700 -410.43706 -410.43706 -0.044482336 0.075538902 -0.40828697 0.19930106 -410.43706 0 1634800 -410.43706 -410.43706 -0.1458169 0.12846576 -0.17884273 -0.38707371 -410.43706 0 1634900 -410.43706 -410.43706 -0.013074254 -0.026461431 -0.0038422499 -0.0089190811 -410.43706 0 1635000 -410.43706 -410.43706 -0.0078329202 -0.011414281 -0.01896318 0.0068787 -410.43706 0 1635100 -410.43706 -410.43706 -0.0016172106 -0.0035557204 -0.0001937099 -0.0011022015 -410.43706 0 1635200 -410.43706 -410.43706 -0.0025066608 -0.0040938414 0.0034657427 -0.0068918837 -410.43706 0 1635300 -410.43706 -410.43706 1.2624877e-05 -0.0001285698 0.00016151692 4.927505e-06 -410.43706 0 1635348 -410.43706 -410.43706 8.5170569e-06 7.6359577e-05 -4.3719255e-05 -7.0891512e-06 -410.43706 0 Loop time of 0.945577 on 1 procs for 834 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.435918787 -410.437062434 -410.437062434 Force two-norm initial, final = 0.446786 8.18406e-08 Force max component initial, final = 0.42631 6.53387e-08 Final line search alpha, max atom move = 1 6.53387e-08 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81519 | 0.81519 | 0.81519 | 0.0 | 86.21 Neigh | 0.023489 | 0.023489 | 0.023489 | 0.0 | 2.48 Comm | 0.026571 | 0.026571 | 0.026571 | 0.0 | 2.81 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.09 Other | | 0.0793 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1635348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635348 -410.39459 -410.39459 156.37016 -391.07735 360.04598 500.14186 -410.39459 0 1635400 -410.39578 -410.39578 -0.78635582 -9.8738323 21.718656 -14.203891 -410.39578 0 1635500 -410.39582 -410.39582 0.078333178 1.3437628 -4.9563791 3.8476158 -410.39582 0 1635600 -410.39582 -410.39582 -0.28786006 -0.72455744 -0.15890197 0.019879214 -410.39582 0 1635700 -410.39582 -410.39582 -0.038872367 -0.078595603 -0.08956062 0.051539123 -410.39582 0 1635800 -410.39582 -410.39582 0.031974589 0.011629298 0.011193959 0.073100511 -410.39582 0 1635900 -410.39582 -410.39582 0.0044242574 0.003308312 0.0044496955 0.0055147647 -410.39582 0 1635976 -410.39582 -410.39582 -0.0017394099 -0.0024353202 -0.0033599859 0.00057707635 -410.39582 0 Loop time of 0.68868 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 = -410.39458943 -410.395822491 -410.395822491 Force two-norm initial, final = 0.638966 3.84228e-06 Force max component initial, final = 0.427967 2.87467e-06 Final line search alpha, max atom move = 1 2.87467e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59345 | 0.59345 | 0.59345 | 0.0 | 86.17 Neigh | 0.018394 | 0.018394 | 0.018394 | 0.0 | 2.67 Comm | 0.019397 | 0.019397 | 0.019397 | 0.0 | 2.82 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.09 Other | | 0.05665 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 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 : 1635976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635976 -410.34718 -410.34718 200.03687 -335.84222 355.2583 580.69454 -410.34718 0 1636000 -410.34858 -410.34858 8.4536138 34.529907 -14.16124 4.9921739 -410.34858 0 1636100 -410.34871 -410.34871 -0.32586668 -1.5088528 -0.22325362 0.75450637 -410.34871 0 1636200 -410.34871 -410.34871 -0.31635361 -0.10048636 0.2757749 -1.1243494 -410.34871 0 1636300 -410.34871 -410.34871 -0.0056598744 0.018038721 -0.048610561 0.013592217 -410.34871 0 1636400 -410.34871 -410.34871 -0.0004389713 -0.00018966936 -0.00078121925 -0.00034602528 -410.34871 0 1636500 -410.34871 -410.34871 1.4439793e-06 5.3620955e-06 3.5826265e-06 -4.612784e-06 -410.34871 0 1636600 -410.34871 -410.34871 1.3328239e-06 1.7068134e-06 1.4061241e-06 8.8553423e-07 -410.34871 0 1636648 -410.34871 -410.34871 3.6424956e-08 7.235756e-08 3.9167591e-08 -2.2502831e-09 -410.34871 0 Loop time of 0.769067 on 1 procs for 672 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.347182643 -410.348713509 -410.348713509 Force two-norm initial, final = 0.667196 7.35614e-11 Force max component initial, final = 0.496947 6.19505e-11 Final line search alpha, max atom move = 1 6.19505e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65828 | 0.65828 | 0.65828 | 0.0 | 85.60 Neigh | 0.023281 | 0.023281 | 0.023281 | 0.0 | 3.03 Comm | 0.021965 | 0.021965 | 0.021965 | 0.0 | 2.86 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.09 Other | | 0.06472 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22868 ave 22868 max 22868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22868 Ave neighs/atom = 197.138 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 : 1636648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636648 -410.30009 -410.30009 226.73991 -259.81235 340.98736 599.04473 -410.30009 0 1636700 -410.30158 -410.30158 -13.670408 -37.283237 1.2519438 -4.9799318 -410.30158 0 1636800 -410.30162 -410.30162 -0.085291242 -0.86638956 -0.11734108 0.72785691 -410.30162 0 1636900 -410.30162 -410.30162 0.42900276 0.7480702 0.35411198 0.1848261 -410.30162 0 1637000 -410.30162 -410.30162 0.12245505 0.11998736 -0.057091676 0.30446948 -410.30162 0 1637100 -410.30162 -410.30162 -2.4790318e-05 -0.00024255345 2.8403561e-05 0.00013977893 -410.30162 0 1637116 -410.30162 -410.30162 -5.9207736e-05 -0.00013018346 -3.5125985e-05 -1.2313758e-05 -410.30162 0 Loop time of 0.532044 on 1 procs for 468 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.300085983 -410.301616283 -410.301616283 Force two-norm initial, final = 0.648486 1.31461e-07 Force max component initial, final = 0.512721 1.11471e-07 Final line search alpha, max atom move = 1 1.11471e-07 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44912 | 0.44912 | 0.44912 | 0.0 | 84.41 Neigh | 0.023682 | 0.023682 | 0.023682 | 0.0 | 4.45 Comm | 0.015446 | 0.015446 | 0.015446 | 0.0 | 2.90 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.09 Other | | 0.04324 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22856 ave 22856 max 22856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22856 Ave neighs/atom = 197.034 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1637116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637116 -410.25795 -410.25795 231.18879 -183.87216 312.05919 565.37933 -410.25795 0 1637200 -410.25923 -410.25923 -2.2583593 -0.0098172622 -4.63915 -2.1261106 -410.25923 0 1637300 -410.25924 -410.25924 0.31943104 1.2197313 0.78138635 -1.0428245 -410.25924 0 1637400 -410.25924 -410.25924 0.66921563 0.51118804 0.37389129 1.1225676 -410.25924 0 1637500 -410.25924 -410.25924 0.00597151 0.0065653526 0.00025910251 0.011090075 -410.25924 0 1637600 -410.25924 -410.25924 0.037886952 -0.00952213 0.095240033 0.027942954 -410.25924 0 1637700 -410.25924 -410.25924 0.02445072 0.020699608 0.052685301 -3.2749702e-05 -410.25924 0 1637800 -410.25924 -410.25924 0.0033289204 0.0033396063 0.0042410868 0.0024060682 -410.25924 0 1637900 -410.25924 -410.25924 -0.00079172913 -0.00081858398 -0.00072706831 -0.00082953508 -410.25924 0 1638000 -410.25924 -410.25924 -4.8092032e-08 -2.1436524e-07 1.3816937e-07 -6.8080224e-08 -410.25924 0 1638060 -410.25924 -410.25924 1.4911903e-09 5.6488423e-09 4.7012663e-09 -5.8765378e-09 -410.25924 0 Loop time of 1.07597 on 1 procs for 944 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.257954269 -410.259240819 -410.259240819 Force two-norm initial, final = 0.590827 2.38027e-11 Force max component initial, final = 0.483986 5.03036e-12 Final line search alpha, max atom move = 1 5.03036e-12 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92453 | 0.92453 | 0.92453 | 0.0 | 85.92 Neigh | 0.031227 | 0.031227 | 0.031227 | 0.0 | 2.90 Comm | 0.030324 | 0.030324 | 0.030324 | 0.0 | 2.82 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00092006 | 0.00092006 | 0.00092006 | 0.0 | 0.09 Other | | 0.08878 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22856 ave 22856 max 22856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22856 Ave neighs/atom = 197.034 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 : 1638060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638060 -410.22468 -410.22468 200.92037 -137.34694 251.85312 488.25495 -410.22468 0 1638100 -410.22554 -410.22554 2.681423 -4.8572918 10.549315 2.3522462 -410.22554 0 1638200 -410.22557 -410.22557 0.17598829 1.7043191 0.3951825 -1.5715367 -410.22557 0 1638300 -410.22557 -410.22557 -0.83497284 -0.67654881 -1.5306284 -0.29774132 -410.22557 0 1638400 -410.22557 -410.22557 -0.093428806 -0.14559943 -0.061569889 -0.073117104 -410.22557 0 1638500 -410.22557 -410.22557 -4.010643e-05 -0.0003376655 0.00011756969 9.9776516e-05 -410.22557 0 1638516 -410.22557 -410.22557 0.00081019452 0.00095337567 0.00080697406 0.00067023383 -410.22557 0 Loop time of 0.52623 on 1 procs for 456 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.224678267 -410.225565439 -410.225565439 Force two-norm initial, final = 0.497096 1.26443e-06 Force max component initial, final = 0.41804 8.16519e-07 Final line search alpha, max atom move = 1 8.16519e-07 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4446 | 0.4446 | 0.4446 | 0.0 | 84.49 Neigh | 0.022797 | 0.022797 | 0.022797 | 0.0 | 4.33 Comm | 0.015288 | 0.015288 | 0.015288 | 0.0 | 2.91 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.09 Other | | 0.04297 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22860 ave 22860 max 22860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22860 Ave neighs/atom = 197.069 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1638516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638516 -410.20216 -410.20216 171.24035 -65.531821 187.98832 391.26455 -410.20216 0 1638600 -410.20265 -410.20265 -0.17047542 -4.713666 2.5462959 1.6559438 -410.20265 0 1638700 -410.20265 -410.20265 6.4712871 6.6408927 7.4486522 5.3243164 -410.20265 0 1638800 -410.20265 -410.20265 -0.23062845 0.034543959 -0.49933165 -0.22709767 -410.20265 0 1638900 -410.20265 -410.20265 0.00017196506 0.008569674 -0.038260466 0.030206687 -410.20265 0 1639000 -410.20265 -410.20265 0.006026499 0.0040061083 0.0084141773 0.0056592115 -410.20265 0 1639100 -410.20265 -410.20265 1.7987741e-07 5.162139e-07 1.2949748e-07 -1.0607916e-07 -410.20265 0 1639200 -410.20265 -410.20265 7.4245258e-08 1.4864976e-07 -2.8884117e-08 1.0297013e-07 -410.20265 0 1639220 -410.20265 -410.20265 -4.7044276e-08 -6.3442759e-08 -5.5112336e-08 -2.2577733e-08 -410.20265 0 Loop time of 0.804545 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 = -410.20215685 -410.202652843 -410.202652843 Force two-norm initial, final = 0.383845 7.81374e-11 Force max component initial, final = 0.335053 5.43402e-11 Final line search alpha, max atom move = 1 5.43402e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6858 | 0.6858 | 0.6858 | 0.0 | 85.24 Neigh | 0.028972 | 0.028972 | 0.028972 | 0.0 | 3.60 Comm | 0.023133 | 0.023133 | 0.023133 | 0.0 | 2.88 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.09 Other | | 0.0658 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22848 ave 22848 max 22848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22848 Ave neighs/atom = 196.966 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 : 1639220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639220 -410.19079 -410.19079 110.5287 2.8580094 99.874855 228.85325 -410.19079 0 1639300 -410.19096 -410.19096 3.5684962 -1.1822124 12.09685 -0.20914937 -410.19096 0 1639400 -410.19096 -410.19096 -0.060469604 -0.58232809 -0.31957391 0.72049319 -410.19096 0 1639500 -410.19096 -410.19096 -0.24440301 -0.4312539 -0.11473426 -0.18722086 -410.19096 0 1639600 -410.19096 -410.19096 -0.0063064064 0.018794908 -0.016988951 -0.020725177 -410.19096 0 1639700 -410.19096 -410.19096 0.022348176 0.030109506 0.014578986 0.022356035 -410.19096 0 1639800 -410.19096 -410.19096 0.004055006 0.013416515 -0.0029680341 0.0017165369 -410.19096 0 1639814 -410.19096 -410.19096 -0.014069458 0.013912007 -0.03064245 -0.025477932 -410.19096 0 Loop time of 0.666012 on 1 procs for 594 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.190792724 -410.190959906 -410.190959906 Force two-norm initial, final = 0.217895 3.65196e-05 Force max component initial, final = 0.196002 2.62455e-05 Final line search alpha, max atom move = 1 2.62455e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58034 | 0.58034 | 0.58034 | 0.0 | 87.14 Neigh | 0.010252 | 0.010252 | 0.010252 | 0.0 | 1.54 Comm | 0.018503 | 0.018503 | 0.018503 | 0.0 | 2.78 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.09 Other | | 0.05622 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22844 ave 22844 max 22844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22844 Ave neighs/atom = 196.931 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 : 1639814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639814 -410.19081 -410.19081 43.580896 63.784749 20.987973 45.969967 -410.19081 0 1639900 -410.19082 -410.19082 0.35054179 0.25587809 1.0969811 -0.30123383 -410.19082 0 1640000 -410.19082 -410.19082 -0.33152405 -2.3885436 0.16382107 1.2301504 -410.19082 0 1640100 -410.19082 -410.19082 0.019222395 0.09284119 -0.00069654657 -0.034477458 -410.19082 0 1640200 -410.19082 -410.19082 -0.026652084 -0.032099056 -0.023439054 -0.024418143 -410.19082 0 1640300 -410.19082 -410.19082 -6.8085975e-05 -6.3681662e-05 -7.3638642e-05 -6.693762e-05 -410.19082 0 1640400 -410.19082 -410.19082 -3.3912854e-09 2.3753093e-09 4.3152669e-09 -1.6864432e-08 -410.19082 0 1640500 -410.19082 -410.19082 -6.0170721e-09 -1.2108576e-08 -2.1510863e-08 1.5568223e-08 -410.19082 0 1640514 -410.19082 -410.19082 -1.9539456e-08 -2.4960566e-08 -1.8309287e-08 -1.5348515e-08 -410.19082 0 Loop time of 0.769928 on 1 procs for 700 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.190811279 -410.190824177 -410.190824177 Force two-norm initial, final = 0.0706433 3.01959e-11 Force max component initial, final = 0.0546337 2.13796e-11 Final line search alpha, max atom move = 1 2.13796e-11 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68328 | 0.68328 | 0.68328 | 0.0 | 88.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020622 | 0.020622 | 0.020622 | 0.0 | 2.68 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.09 Other | | 0.06518 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22836 ave 22836 max 22836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22836 Ave neighs/atom = 196.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640514 -410.20209 -410.20209 8.7715068 157.09377 -47.466161 -83.313085 -410.20209 0 1640600 -410.20217 -410.20217 -0.16807855 -0.29011014 -0.099281766 -0.11484375 -410.20217 0 1640700 -410.20217 -410.20217 -0.18993845 -0.24655746 -0.19812729 -0.12513059 -410.20217 0 1640800 -410.20217 -410.20217 -0.072102029 -0.083016211 -0.088655986 -0.04463389 -410.20217 0 1640900 -410.20217 -410.20217 -1.8045339e-05 -1.511537e-05 -0.00010556337 6.6542722e-05 -410.20217 0 1641000 -410.20217 -410.20217 -2.6666831e-08 -9.0605273e-07 1.8674635e-06 -1.0414113e-06 -410.20217 0 1641100 -410.20217 -410.20217 4.9949088e-10 8.7118334e-10 3.7422983e-09 -3.115009e-09 -410.20217 0 Loop time of 0.670796 on 1 procs for 586 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.202087695 -410.202169316 -410.202169316 Force two-norm initial, final = 0.162016 4.48983e-12 Force max component initial, final = 0.134561 3.20568e-12 Final line search alpha, max atom move = 1 3.20568e-12 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5921 | 0.5921 | 0.5921 | 0.0 | 88.27 Neigh | 0.0026338 | 0.0026338 | 0.0026338 | 0.0 | 0.39 Comm | 0.018107 | 0.018107 | 0.018107 | 0.0 | 2.70 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.09 Other | | 0.05725 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22836 ave 22836 max 22836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22836 Ave neighs/atom = 196.862 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1641100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641100 -410.22406 -410.22406 0.91090575 258.35277 -88.057161 -167.56289 -410.22406 0 1641200 -410.22433 -410.22433 -0.047439918 3.1240053 -0.97624519 -2.2900799 -410.22433 0 1641300 -410.22433 -410.22433 0.17859654 0.1062039 0.13965326 0.28993245 -410.22433 0 1641400 -410.22433 -410.22433 0.00041714812 -0.004601058 0.00075782888 0.0050946735 -410.22433 0 1641500 -410.22433 -410.22433 -4.7858946e-06 -2.945196e-05 -0.00013387411 0.00014896838 -410.22433 0 1641600 -410.22433 -410.22433 2.0246937e-08 -4.5088755e-07 5.1020196e-07 1.4264049e-09 -410.22433 0 1641700 -410.22433 -410.22433 -1.9665402e-08 -2.2577806e-08 -1.4987296e-08 -2.1431103e-08 -410.22433 0 1641779 -410.22433 -410.22433 -1.3062973e-09 -4.4075671e-09 -9.9195183e-10 1.480627e-09 -410.22433 0 Loop time of 0.779266 on 1 procs for 679 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.224055685 -410.22432648 -410.22432648 Force two-norm initial, final = 0.282339 7.22206e-12 Force max component initial, final = 0.221295 3.77465e-12 Final line search alpha, max atom move = 1 3.77465e-12 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.668 | 0.668 | 0.668 | 0.0 | 85.72 Neigh | 0.024735 | 0.024735 | 0.024735 | 0.0 | 3.17 Comm | 0.022 | 0.022 | 0.022 | 0.0 | 2.82 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.09 Other | | 0.06374 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22856 ave 22856 max 22856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22856 Ave neighs/atom = 197.034 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 : 1641779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641779 -410.25579 -410.25579 -44.809646 290.14231 -156.72779 -267.84346 -410.25579 0 1641800 -410.25633 -410.25633 51.879218 85.159887 76.042262 -5.5644948 -410.25633 0 1641900 -410.25637 -410.25637 -2.4048704 -3.9474187 0.099079191 -3.3662716 -410.25637 0 1642000 -410.25637 -410.25637 -0.58476363 -0.41714839 -0.60057424 -0.73656827 -410.25637 0 1642100 -410.25637 -410.25637 0.0036395044 0.00039560589 0.0019571822 0.0085657252 -410.25637 0 1642182 -410.25637 -410.25637 -0.00013122433 -0.00045413361 -8.9672442e-05 0.00015013307 -410.25637 0 Loop time of 0.466647 on 1 procs for 403 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 = -410.2557868 -410.256365486 -410.256365486 Force two-norm initial, final = 0.376323 1.00186e-06 Force max component initial, final = 0.248521 3.88884e-07 Final line search alpha, max atom move = 1 3.88884e-07 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39813 | 0.39813 | 0.39813 | 0.0 | 85.32 Neigh | 0.016122 | 0.016122 | 0.016122 | 0.0 | 3.45 Comm | 0.013321 | 0.013321 | 0.013321 | 0.0 | 2.85 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.08 Other | | 0.0386 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22856 ave 22856 max 22856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22856 Ave neighs/atom = 197.034 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1642182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642182 -410.29422 -410.29422 -96.485154 288.82217 -214.94796 -363.32967 -410.29422 0 1642200 -410.29507 -410.29507 -1.8555553 7.5053113 -10.675003 -2.3969744 -410.29507 0 1642300 -410.29514 -410.29514 -0.71013571 -0.47699623 0.15514253 -1.8085534 -410.29514 0 1642400 -410.29514 -410.29514 0.074667195 0.044447997 0.039606264 0.13994732 -410.29514 0 1642500 -410.29514 -410.29514 0.0086899847 -0.012315549 0.01345638 0.024929123 -410.29514 0 1642600 -410.29514 -410.29514 -0.00055296306 -0.0010201577 0.0003430926 -0.00098182407 -410.29514 0 1642700 -410.29514 -410.29514 -4.5033205e-05 -0.0001697908 -0.00029387586 0.00032856704 -410.29514 0 1642800 -410.29514 -410.29514 -8.7944317e-06 1.2444292e-05 3.8200223e-06 -4.264761e-05 -410.29514 0 1642900 -410.29514 -410.29514 4.0587935e-07 6.5539642e-07 5.8637325e-07 -2.4131625e-08 -410.29514 0 1643000 -410.29514 -410.29514 3.6311334e-08 4.4506488e-08 5.8349923e-08 6.0775918e-09 -410.29514 0 1643005 -410.29514 -410.29514 1.1956859e-09 -4.4911636e-09 -1.3989086e-08 2.2067307e-08 -410.29514 0 Loop time of 0.921016 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 = -410.294221783 -410.295143991 -410.295143991 Force two-norm initial, final = 0.453965 2.524e-11 Force max component initial, final = 0.311192 1.89021e-11 Final line search alpha, max atom move = 1 1.89021e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80197 | 0.80197 | 0.80197 | 0.0 | 87.07 Neigh | 0.017073 | 0.017073 | 0.017073 | 0.0 | 1.85 Comm | 0.025529 | 0.025529 | 0.025529 | 0.0 | 2.77 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.09 Other | | 0.07543 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1643005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643005 -410.33518 -410.33518 -111.40367 317.31994 -233.79944 -417.7315 -410.33518 0 1643100 -410.33632 -410.33632 -0.12291608 0.48689429 -1.2357669 0.38012435 -410.33632 0 1643200 -410.33632 -410.33632 -0.50506509 -0.59387589 -0.7884316 -0.13288779 -410.33632 0 1643300 -410.33632 -410.33632 -1.0027847 0.11873455 -1.6106234 -1.5164653 -410.33632 0 1643400 -410.33632 -410.33632 -0.0014391346 0.0041281212 -0.015126631 0.0066811062 -410.33632 0 1643423 -410.33632 -410.33632 0.0090879106 -0.0010006187 0.014819044 0.013445307 -410.33632 0 Loop time of 0.502997 on 1 procs for 418 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.335179155 -410.336323425 -410.336323425 Force two-norm initial, final = 0.508638 2.31107e-05 Force max component initial, final = 0.357755 1.26922e-05 Final line search alpha, max atom move = 1 1.26922e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41866 | 0.41866 | 0.41866 | 0.0 | 83.23 Neigh | 0.028604 | 0.028604 | 0.028604 | 0.0 | 5.69 Comm | 0.0149 | 0.0149 | 0.0149 | 0.0 | 2.96 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.08 Other | | 0.04036 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22892 ave 22892 max 22892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22892 Ave neighs/atom = 197.345 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1643423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643423 -410.37492 -410.37492 -126.72899 322.11264 -257.87608 -444.42354 -410.37492 0 1643500 -410.3761 -410.3761 -30.028929 -20.285303 -53.032337 -16.769146 -410.3761 0 1643600 -410.37611 -410.37611 -0.12542578 -0.053774628 0.010996727 -0.33349945 -410.37611 0 1643700 -410.37611 -410.37611 -0.19192065 -0.14306496 -0.39071882 -0.041978166 -410.37611 0 1643800 -410.37611 -410.37611 0.33848638 0.55930378 0.1055016 0.35065375 -410.37611 0 1643824 -410.37611 -410.37611 0.044501293 0.0791168 0.0014698102 0.052917269 -410.37611 0 Loop time of 0.453484 on 1 procs for 401 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.374924236 -410.376106739 -410.376106739 Force two-norm initial, final = 0.535037 9.98409e-05 Force max component initial, final = 0.380575 6.77236e-05 Final line search alpha, max atom move = 1 6.77236e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37925 | 0.37925 | 0.37925 | 0.0 | 83.63 Neigh | 0.024482 | 0.024482 | 0.024482 | 0.0 | 5.40 Comm | 0.01331 | 0.01331 | 0.01331 | 0.0 | 2.94 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.08 Other | | 0.03596 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22860 ave 22860 max 22860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22860 Ave neighs/atom = 197.069 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 : 1643824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643824 -410.40892 -410.40892 -119.48991 323.6555 -275.59422 -406.53101 -410.40892 0 1643900 -410.40984 -410.40984 5.1171264 5.0205725 3.3966131 6.9341935 -410.40984 0 1644000 -410.40985 -410.40985 0.40418286 -0.090834447 0.17214932 1.1312337 -410.40985 0 1644100 -410.40985 -410.40985 0.19946354 -0.12109652 0.52840542 0.19108171 -410.40985 0 1644200 -410.40985 -410.40985 -0.00022554486 0.0032523643 -0.0109483 0.0070193011 -410.40985 0 1644300 -410.40985 -410.40985 -0.036377754 -0.042951612 -0.031775283 -0.034406367 -410.40985 0 1644400 -410.40985 -410.40985 -0.0021187826 -0.006142912 -0.001408959 0.0011955232 -410.40985 0 1644500 -410.40985 -410.40985 -0.00030741578 -8.590642e-05 -0.0047439894 0.0039076485 -410.40985 0 1644572 -410.40985 -410.40985 -2.1674774e-05 -0.00058429551 -0.00077444892 0.0012937201 -410.40985 0 Loop time of 0.827805 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 = -410.40892327 -410.409849045 -410.409849045 Force two-norm initial, final = 0.515856 1.3912e-06 Force max component initial, final = 0.348089 1.10785e-06 Final line search alpha, max atom move = 1 1.10785e-06 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71572 | 0.71572 | 0.71572 | 0.0 | 86.46 Neigh | 0.020114 | 0.020114 | 0.020114 | 0.0 | 2.43 Comm | 0.023182 | 0.023182 | 0.023182 | 0.0 | 2.80 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.09 Other | | 0.06794 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22665 ave 22665 max 22665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22665 Ave neighs/atom = 195.388 Neighbor list builds = 41 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 : 1644572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644572 -410.43122 -410.43122 -88.979673 287.46493 -287.71436 -266.68959 -410.43122 0 1644600 -410.43166 -410.43166 -4.4449774 -11.710604 -0.026576369 -1.5977521 -410.43166 0 1644700 -410.43168 -410.43168 -0.73552949 2.4963345 -0.77437277 -3.9285502 -410.43168 0 1644800 -410.43168 -410.43168 1.1738725 0.86777479 1.6523782 1.0014645 -410.43168 0 1644900 -410.43168 -410.43168 0.24787596 0.11484688 0.71268111 -0.083900122 -410.43168 0 1645000 -410.43168 -410.43168 0.035726053 0.065893113 0.0058731576 0.035411889 -410.43168 0 1645100 -410.43168 -410.43168 0.0013965688 -0.00036840617 0.0035506448 0.0010074677 -410.43168 0 1645159 -410.43168 -410.43168 -0.0056749091 -0.001407408 -0.0092243048 -0.0063930144 -410.43168 0 Loop time of 0.670383 on 1 procs for 587 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.431224317 -410.431683461 -410.431683461 Force two-norm initial, final = 0.4233 9.73675e-06 Force max component initial, final = 0.246331 7.8988e-06 Final line search alpha, max atom move = 1 7.8988e-06 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58623 | 0.58623 | 0.58623 | 0.0 | 87.45 Neigh | 0.0086358 | 0.0086358 | 0.0086358 | 0.0 | 1.29 Comm | 0.018492 | 0.018492 | 0.018492 | 0.0 | 2.76 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.09 Other | | 0.05632 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22656 ave 22656 max 22656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22656 Ave neighs/atom = 195.31 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 : 1645159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645159 -410.43676 -410.43676 -29.409136 267.43289 -292.39915 -63.261143 -410.43676 0 1645200 -410.43686 -410.43686 -5.4335408 -8.0435408 -7.7498481 -0.50723352 -410.43686 0 1645300 -410.43686 -410.43686 -1.8017177 -2.8714023 -3.3870342 0.85328329 -410.43686 0 1645400 -410.43686 -410.43686 -1.1786083 -1.8928542 -2.2207668 0.57779597 -410.43686 0 1645500 -410.43686 -410.43686 -0.58962414 -1.0033316 -1.262536 0.49699521 -410.43686 0 1645600 -410.43686 -410.43686 -0.050206165 0.11571568 0.18728469 -0.45361887 -410.43686 0 1645700 -410.43686 -410.43686 0.3723268 0.038602089 0.71197521 0.36640311 -410.43686 0 1645800 -410.43686 -410.43686 -0.018816667 -0.01252699 -0.026963047 -0.016959964 -410.43686 0 1645900 -410.43686 -410.43686 -0.011960889 0.013528609 -0.055583504 0.0061722268 -410.43686 0 1646000 -410.43686 -410.43686 0.001191605 9.6314985e-05 0.0012879032 0.0021905969 -410.43686 0 1646046 -410.43686 -410.43686 0.0019544221 -0.0015261563 0.0025591607 0.004830262 -410.43686 0 Loop time of 1.02676 on 1 procs for 887 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.436758919 -410.436860724 -410.436860724 Force two-norm initial, final = 0.34453 5.77337e-06 Force max component initial, final = 0.250326 4.13523e-06 Final line search alpha, max atom move = 1 4.13523e-06 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89956 | 0.89956 | 0.89956 | 0.0 | 87.61 Neigh | 0.011238 | 0.011238 | 0.011238 | 0.0 | 1.09 Comm | 0.028074 | 0.028074 | 0.028074 | 0.0 | 2.73 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.08 Other | | 0.08682 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22664 ave 22664 max 22664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22664 Ave neighs/atom = 195.379 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 : 1646046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646046 -410.42109 -410.42109 43.479744 245.54119 -279.59692 164.49496 -410.42109 0 1646100 -410.42131 -410.42131 7.9480595 11.221181 18.58285 -5.9598524 -410.42131 0 1646200 -410.42131 -410.42131 1.8027371 2.4954135 3.8840957 -0.971298 -410.42131 0 1646300 -410.42132 -410.42132 2.2143686 3.2139225 5.0929706 -1.6637873 -410.42132 0 1646400 -410.42132 -410.42132 0.37158211 0.47216861 0.68972609 -0.047148363 -410.42132 0 1646500 -410.42132 -410.42132 0.49062195 0.6904761 1.0759022 -0.29451242 -410.42132 0 1646600 -410.42132 -410.42132 0.94694529 1.298805 1.9925771 -0.45054623 -410.42132 0 1646700 -410.42132 -410.42132 0.48966723 0.65545017 0.98940097 -0.17584946 -410.42132 0 1646800 -410.42132 -410.42132 -0.22727969 0.011300019 0.31170452 -1.0048436 -410.42132 0 1646900 -410.42132 -410.42132 0.030588875 0.034671169 0.019065251 0.038030205 -410.42132 0 1647000 -410.42132 -410.42132 9.7900137e-05 3.120077e-05 0.0004475791 -0.00018507946 -410.42132 0 1647100 -410.42132 -410.42132 -6.3336129e-06 1.5419562e-05 -2.7537592e-05 -6.8828086e-06 -410.42132 0 1647200 -410.42132 -410.42132 -2.2369504e-08 -2.8992746e-08 -2.651849e-08 -1.1597277e-08 -410.42132 0 1647300 -410.42132 -410.42132 -4.2272116e-09 2.695392e-09 -6.3458371e-09 -9.0311897e-09 -410.42132 0 1647400 -410.42132 -410.42132 4.0771829e-08 1.2648793e-08 1.4263706e-07 -3.2970365e-08 -410.42132 0 1647431 -410.42132 -410.42132 -1.3199471e-08 -9.2672444e-09 -7.7689621e-09 -2.2562206e-08 -410.42132 0 Loop time of 1.60409 on 1 procs for 1385 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.421089773 -410.421316257 -410.421316257 Force two-norm initial, final = 0.352669 2.20447e-11 Force max component initial, final = 0.239359 1.93149e-11 Final line search alpha, max atom move = 1 1.93149e-11 Iterations, force evaluations = 1385 2770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3899 | 1.3899 | 1.3899 | 0.0 | 86.65 Neigh | 0.032692 | 0.032692 | 0.032692 | 0.0 | 2.04 Comm | 0.044889 | 0.044889 | 0.044889 | 0.0 | 2.80 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.02 Modify | 0.0014441 | 0.0014441 | 0.0014441 | 0.0 | 0.09 Other | | 0.1348 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22676 ave 22676 max 22676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22676 Ave neighs/atom = 195.483 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 : 1647431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647431 -410.38186 -410.38186 117.97859 169.28943 -227.04921 411.69554 -410.38186 0 1647500 -410.38289 -410.38289 1.0051985 -1.9468753 4.1859038 0.77656711 -410.38289 0 1647600 -410.3829 -410.3829 1.0197721 0.47515134 1.8793216 0.70484342 -410.3829 0 1647700 -410.3829 -410.3829 -0.01982473 0.013281413 -0.003409413 -0.069346189 -410.3829 0 1647800 -410.3829 -410.3829 0.18621161 0.52690498 -0.17250846 0.20423831 -410.3829 0 1647900 -410.3829 -410.3829 -0.093363078 -0.056907333 -0.037872318 -0.18530959 -410.3829 0 1648000 -410.3829 -410.3829 0.0037127667 4.2336667e-06 0.0038046133 0.0073294532 -410.3829 0 1648100 -410.3829 -410.3829 0.00054502556 0.00034877283 -0.0028184901 0.004104794 -410.3829 0 1648200 -410.3829 -410.3829 -5.8453766e-06 -1.21686e-05 -7.0880329e-06 1.7205032e-06 -410.3829 0 1648300 -410.3829 -410.3829 -4.5781156e-08 2.5752578e-08 -1.1078512e-07 -5.2310927e-08 -410.3829 0 1648400 -410.3829 -410.3829 -3.3806485e-09 -1.0294396e-08 -5.9260824e-09 6.0785329e-09 -410.3829 0 1648415 -410.3829 -410.3829 -2.2771757e-09 -1.2803637e-08 -4.5667924e-09 1.0538903e-08 -410.3829 0 Loop time of 1.16436 on 1 procs for 984 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.381861954 -410.382899184 -410.382899184 Force two-norm initial, final = 0.446944 1.67969e-11 Force max component initial, final = 0.352467 1.09618e-11 Final line search alpha, max atom move = 1 1.09618e-11 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0112 | 1.0112 | 1.0112 | 0.0 | 86.85 Neigh | 0.020296 | 0.020296 | 0.020296 | 0.0 | 1.74 Comm | 0.032383 | 0.032383 | 0.032383 | 0.0 | 2.78 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.02 Modify | 0.0010486 | 0.0010486 | 0.0010486 | 0.0 | 0.09 Other | | 0.09918 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22816 ave 22816 max 22816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22816 Ave neighs/atom = 196.69 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1648415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648415 -410.32105 -410.32105 178.04539 79.856665 -178.32454 632.60404 -410.32105 0 1648500 -410.3234 -410.3234 1.8306106 3.2376899 1.8291101 0.42503183 -410.3234 0 1648600 -410.32341 -410.32341 1.3976372 2.1608547 0.4360198 1.5960372 -410.32341 0 1648700 -410.32341 -410.32341 -0.0007151248 0.13240955 -0.066822292 -0.06773263 -410.32341 0 1648800 -410.32341 -410.32341 0.0079515813 0.00051571898 -8.3195695e-05 0.023422221 -410.32341 0 1648804 -410.32341 -410.32341 -0.035799218 -0.0470195 -0.025424763 -0.034953392 -410.32341 0 Loop time of 0.492644 on 1 procs for 389 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.321050348 -410.323407387 -410.323407387 Force two-norm initial, final = 0.600994 6.04883e-05 Force max component initial, final = 0.541646 4.02652e-05 Final line search alpha, max atom move = 1 4.02652e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41243 | 0.41243 | 0.41243 | 0.0 | 83.72 Neigh | 0.024327 | 0.024327 | 0.024327 | 0.0 | 4.94 Comm | 0.01448 | 0.01448 | 0.01448 | 0.0 | 2.94 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.02 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.09 Other | | 0.0409 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1648804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648804 -410.24509 -410.24509 212.92585 -38.613593 -149.27729 826.66844 -410.24509 0 1648900 -410.24893 -410.24893 -0.97491977 -3.4008044 0.71785871 -0.24181362 -410.24893 0 1649000 -410.24893 -410.24893 -0.94178686 -0.61122611 -1.6735054 -0.54062903 -410.24893 0 1649100 -410.24893 -410.24893 -0.08310244 -0.094087829 -0.081150707 -0.074068783 -410.24893 0 1649200 -410.24893 -410.24893 -0.0047737298 0.0014780474 -0.013447946 -0.0023512909 -410.24893 0 1649300 -410.24893 -410.24893 -0.00148372 -0.0014033564 -0.00081814215 -0.0022296615 -410.24893 0 1649400 -410.24893 -410.24893 -0.00049033005 0.00035522356 -0.0008879179 -0.00093829581 -410.24893 0 1649500 -410.24893 -410.24893 -5.134356e-05 -1.7638061e-05 -0.00027396982 0.0001375772 -410.24893 0 1649527 -410.24893 -410.24893 -1.1755511e-05 -3.4933297e-06 -3.4972412e-06 -2.8275962e-05 -410.24893 0 Loop time of 0.865431 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 = -410.245087912 -410.248931012 -410.248931012 Force two-norm initial, final = 0.763903 3.23186e-08 Force max component initial, final = 0.707906 2.42098e-08 Final line search alpha, max atom move = 1 2.42098e-08 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73222 | 0.73222 | 0.73222 | 0.0 | 84.61 Neigh | 0.036634 | 0.036634 | 0.036634 | 0.0 | 4.23 Comm | 0.024963 | 0.024963 | 0.024963 | 0.0 | 2.88 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.08 Other | | 0.07076 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 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 : 1649527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649527 -410.16148 -410.16148 211.25057 -187.78065 -152.09927 973.63162 -410.16148 0 1649600 -410.16639 -410.16639 -4.4144055 18.130856 -23.763343 -7.6107295 -410.16639 0 1649700 -410.16643 -410.16643 1.7029188 2.0127735 1.3557464 1.7402365 -410.16643 0 1649800 -410.16644 -410.16644 -0.011065083 -0.086776788 0.15044326 -0.096861717 -410.16644 0 1649900 -410.16644 -410.16644 0.096644105 0.07202956 0.11810752 0.09979524 -410.16644 0 1650000 -410.16644 -410.16644 -0.0007275696 -0.028747684 0.019055014 0.0075099609 -410.16644 0 1650082 -410.16644 -410.16644 0.0041316925 0.0067270309 -0.0051921721 0.010860219 -410.16644 0 Loop time of 0.662737 on 1 procs for 555 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.161481627 -410.166435415 -410.166435415 Force two-norm initial, final = 0.906266 1.37307e-05 Force max component initial, final = 0.833923 9.29985e-06 Final line search alpha, max atom move = 1 9.29985e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55485 | 0.55485 | 0.55485 | 0.0 | 83.72 Neigh | 0.033363 | 0.033363 | 0.033363 | 0.0 | 5.03 Comm | 0.019475 | 0.019475 | 0.019475 | 0.0 | 2.94 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.09 Other | | 0.05438 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22764 ave 22764 max 22764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22764 Ave neighs/atom = 196.241 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1650082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650082 -410.07538 -410.07538 235.08384 -253.85897 -110.3237 1069.4342 -410.07538 0 1650100 -410.08036 -410.08036 79.049054 -20.301935 34.697572 222.75152 -410.08036 0 1650200 -410.08089 -410.08089 -4.2140103 -4.7151514 -11.037305 3.1104256 -410.08089 0 1650300 -410.08089 -410.08089 0.77548888 -0.18477899 0.23009067 2.281155 -410.08089 0 1650400 -410.08089 -410.08089 -0.18829566 -0.42916937 -0.53044687 0.39472926 -410.08089 0 1650500 -410.08089 -410.08089 0.33460076 0.26148635 -0.020398532 0.76271445 -410.08089 0 1650600 -410.08089 -410.08089 0.018857416 0.044327677 -0.0013218183 0.01356639 -410.08089 0 1650700 -410.08089 -410.08089 0.017506225 -0.011861495 0.031095756 0.033284414 -410.08089 0 1650800 -410.08089 -410.08089 -0.00056155771 0.0037296543 -0.0055792952 0.00016496777 -410.08089 0 1650900 -410.08089 -410.08089 0.00015664218 0.00014326399 -9.5598339e-06 0.00033622238 -410.08089 0 1651000 -410.08089 -410.08089 6.6262512e-07 1.7745438e-07 1.3400455e-06 4.7037548e-07 -410.08089 0 1651100 -410.08089 -410.08089 -1.2825963e-07 -1.4964405e-07 -2.5403006e-07 1.8895217e-08 -410.08089 0 1651200 -410.08089 -410.08089 2.3690797e-08 7.4663378e-08 5.7320254e-08 -6.0911239e-08 -410.08089 0 1651300 -410.08089 -410.08089 -8.6915513e-09 -7.6858289e-09 -9.9938786e-09 -8.3949464e-09 -410.08089 0 1651320 -410.08089 -410.08089 1.0873138e-09 -1.7026962e-09 1.8028949e-09 3.1617429e-09 -410.08089 0 Loop time of 1.40714 on 1 procs for 1238 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.075376137 -410.080892702 -410.080892702 Force two-norm initial, final = 0.994311 4.21442e-12 Force max component initial, final = 0.916181 2.70803e-12 Final line search alpha, max atom move = 1 2.70803e-12 Iterations, force evaluations = 1238 2476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2139 | 1.2139 | 1.2139 | 0.0 | 86.26 Neigh | 0.035022 | 0.035022 | 0.035022 | 0.0 | 2.49 Comm | 0.039973 | 0.039973 | 0.039973 | 0.0 | 2.84 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.02 Modify | 0.0011976 | 0.0011976 | 0.0011976 | 0.0 | 0.09 Other | | 0.1168 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22748 ave 22748 max 22748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22748 Ave neighs/atom = 196.103 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 : 1651320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651320 -409.99039 -409.99039 195.80446 -355.65419 -104.97685 1048.0444 -409.99039 0 1651400 -409.99556 -409.99556 -1.5617752 -10.290215 17.644145 -12.039256 -409.99556 0 1651500 -409.99559 -409.99559 -2.3661467 -3.1756783 -3.5939781 -0.32878364 -409.99559 0 1651600 -409.99559 -409.99559 3.9094145 3.9142058 5.0102351 2.8038025 -409.99559 0 1651700 -409.99559 -409.99559 -0.045905016 -0.063112992 -0.067532131 -0.0070699266 -409.99559 0 1651800 -409.99559 -409.99559 0.00033130754 -0.00078983201 0.0011840038 0.00059975088 -409.99559 0 1651837 -409.99559 -409.99559 2.3248669e-05 9.0448179e-05 -4.5395837e-05 2.4693665e-05 -409.99559 0 Loop time of 0.617294 on 1 procs for 517 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.990394606 -409.99559173 -409.99559173 Force two-norm initial, final = 0.99841 7.56353e-07 Force max component initial, final = 0.898063 1.57706e-07 Final line search alpha, max atom move = 1 1.57706e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51877 | 0.51877 | 0.51877 | 0.0 | 84.04 Neigh | 0.028968 | 0.028968 | 0.028968 | 0.0 | 4.69 Comm | 0.017927 | 0.017927 | 0.017927 | 0.0 | 2.90 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.09 Other | | 0.05095 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22772 ave 22772 max 22772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22772 Ave neighs/atom = 196.31 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 : 1651837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651837 -409.90939 -409.90939 147.21014 -412.11402 -120.10043 973.84488 -409.90939 0 1651900 -409.91381 -409.91381 -13.977416 -22.409502 -10.285908 -9.2368365 -409.91381 0 1652000 -409.91386 -409.91386 2.012385 3.9017489 3.9953283 -1.8599221 -409.91386 0 1652100 -409.91386 -409.91386 0.6291879 0.92201726 1.1083094 -0.14276295 -409.91386 0 1652200 -409.91386 -409.91386 -0.44320303 0.239047 -1.3901515 -0.17850463 -409.91386 0 1652300 -409.91386 -409.91386 -0.021748853 -0.013328482 0.02263541 -0.074553486 -409.91386 0 1652315 -409.91386 -409.91386 0.08337335 0.032290897 0.12639012 0.09143903 -409.91386 0 Loop time of 0.597108 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 = -409.909387393 -409.913864431 -409.913864431 Force two-norm initial, final = 0.953889 0.000136919 Force max component initial, final = 0.834641 0.000108337 Final line search alpha, max atom move = 1 0.000108337 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45858 | 0.45858 | 0.45858 | 0.0 | 76.80 Neigh | 0.075873 | 0.075873 | 0.075873 | 0.0 | 12.71 Comm | 0.019297 | 0.019297 | 0.019297 | 0.0 | 3.23 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.08 Other | | 0.04277 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22996 ave 22996 max 22996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22996 Ave neighs/atom = 198.241 Neighbor list builds = 154 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1652315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652315 -409.83556 -409.83556 116.27089 -403.78666 -115.50272 868.10207 -409.83556 0 1652400 -409.83916 -409.83916 -0.050942286 -17.170799 0.63722308 16.380749 -409.83916 0 1652500 -409.83917 -409.83917 -2.3603771 -1.9698303 -0.43867405 -4.6726271 -409.83917 0 1652600 -409.83917 -409.83917 -0.14799657 -0.231951 -0.046867644 -0.16517105 -409.83917 0 1652700 -409.83917 -409.83917 0.12095032 -0.24319647 0.21208657 0.39396086 -409.83917 0 1652800 -409.83917 -409.83917 0.0058125137 -0.0026039239 0.026761902 -0.006720437 -409.83917 0 1652900 -409.83917 -409.83917 4.8383495e-05 3.414109e-05 4.3580808e-07 0.00011057359 -409.83917 0 1652903 -409.83917 -409.83917 -4.0745156e-05 -0.0006933943 0.00042624187 0.00014491696 -409.83917 0 Loop time of 0.706744 on 1 procs for 588 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.835564303 -409.839168397 -409.839168397 Force two-norm initial, final = 0.864164 7.10896e-07 Force max component initial, final = 0.744132 5.94613e-07 Final line search alpha, max atom move = 1 5.94613e-07 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59679 | 0.59679 | 0.59679 | 0.0 | 84.44 Neigh | 0.03171 | 0.03171 | 0.03171 | 0.0 | 4.49 Comm | 0.02021 | 0.02021 | 0.02021 | 0.0 | 2.86 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.09 Other | | 0.05728 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22992 ave 22992 max 22992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22992 Ave neighs/atom = 198.207 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 : 1652903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652903 -409.77116 -409.77116 87.520288 -365.33018 -109.07812 736.96916 -409.77116 0 1653000 -409.77381 -409.77381 -9.5968414 0.14407821 -16.736352 -12.19825 -409.77381 0 1653100 -409.77382 -409.77382 -1.2852921 -2.747601 0.98445204 -2.0927272 -409.77382 0 1653200 -409.77382 -409.77382 -0.72111898 -1.0799899 -0.63646362 -0.44690338 -409.77382 0 1653300 -409.77382 -409.77382 -0.61792236 -0.63222739 0.031521138 -1.2530608 -409.77382 0 1653400 -409.77382 -409.77382 -0.066539958 -0.19575326 0.027698474 -0.031565093 -409.77382 0 1653500 -409.77382 -409.77382 -0.017366131 -0.030204654 0.0001218755 -0.022015614 -409.77382 0 1653600 -409.77382 -409.77382 -0.0022085141 0.0012291575 0.00060764952 -0.0084623494 -409.77382 0 1653700 -409.77382 -409.77382 -1.8166896e-06 -2.7929495e-06 -9.2661758e-07 -1.7305017e-06 -409.77382 0 1653790 -409.77382 -409.77382 1.6035479e-09 -3.8715559e-09 -6.4118037e-09 1.5094003e-08 -409.77382 0 Loop time of 1.04341 on 1 procs for 887 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.771155357 -409.773819193 -409.773819193 Force two-norm initial, final = 0.744005 1.60018e-11 Force max component initial, final = 0.631815 1.29378e-11 Final line search alpha, max atom move = 1 1.29378e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89023 | 0.89023 | 0.89023 | 0.0 | 85.32 Neigh | 0.03575 | 0.03575 | 0.03575 | 0.0 | 3.43 Comm | 0.029721 | 0.029721 | 0.029721 | 0.0 | 2.85 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.08 Other | | 0.08664 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22980 ave 22980 max 22980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22980 Ave neighs/atom = 198.103 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 : 1653790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653790 -409.71765 -409.71765 66.209756 -306.5234 -97.856414 603.00908 -409.71765 0 1653800 -409.71912 -409.71912 202.43457 11.507585 343.99141 251.80472 -409.71912 0 1653900 -409.71945 -409.71945 -0.70362618 0.074783498 -1.6009116 -0.58475039 -409.71945 0 1654000 -409.71945 -409.71945 0.88003951 1.0998893 0.51425907 1.0259701 -409.71945 0 1654100 -409.71945 -409.71945 0.035891532 -0.078513023 -0.025883474 0.21207109 -409.71945 0 1654200 -409.71945 -409.71945 0.0039650133 0.0041405748 0.0039941105 0.0037603545 -409.71945 0 1654300 -409.71945 -409.71945 1.85985e-07 6.0858355e-07 -1.1124687e-06 1.0618402e-06 -409.71945 0 1654400 -409.71945 -409.71945 -5.6350675e-08 -3.7450577e-08 -6.6287084e-08 -6.5314364e-08 -409.71945 0 1654473 -409.71945 -409.71945 1.0388082e-08 1.5832468e-08 4.1843828e-09 1.1147395e-08 -409.71945 0 Loop time of 0.79165 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 = -409.717646521 -409.719450066 -409.719450066 Force two-norm initial, final = 0.613139 1.72078e-11 Force max component initial, final = 0.517031 1.35787e-11 Final line search alpha, max atom move = 1 1.35787e-11 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67717 | 0.67717 | 0.67717 | 0.0 | 85.54 Neigh | 0.025868 | 0.025868 | 0.025868 | 0.0 | 3.27 Comm | 0.022392 | 0.022392 | 0.022392 | 0.0 | 2.83 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.08 Other | | 0.06541 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22988 ave 22988 max 22988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22988 Ave neighs/atom = 198.172 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 : 1654473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654473 -409.67587 -409.67587 53.057011 -231.67565 -81.572818 472.4195 -409.67587 0 1654500 -409.67692 -409.67692 -31.526563 -76.915367 6.1620543 -23.826376 -409.67692 0 1654600 -409.67696 -409.67696 5.1672063 6.1611527 13.462551 -4.1220845 -409.67696 0 1654700 -409.67697 -409.67697 -6.8551452 -5.8769128 -5.4389455 -9.2495773 -409.67697 0 1654800 -409.67697 -409.67697 0.87134104 -0.74631601 0.63683004 2.7235091 -409.67697 0 1654900 -409.67697 -409.67697 -0.28693885 0.24300842 -0.37113007 -0.73269489 -409.67697 0 1655000 -409.67697 -409.67697 -0.0011441426 -0.0010662076 -0.0023121981 -5.4022e-05 -409.67697 0 1655100 -409.67697 -409.67697 -0.00013617951 -0.00026463608 -7.3909844e-05 -6.999261e-05 -409.67697 0 1655123 -409.67697 -409.67697 0.00011060519 0.00017179611 0.00033326819 -0.00017324872 -409.67697 0 Loop time of 0.737711 on 1 procs for 650 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.675869024 -409.67696744 -409.67696744 Force two-norm initial, final = 0.477763 3.55639e-07 Force max component initial, final = 0.405101 2.85799e-07 Final line search alpha, max atom move = 1 2.85799e-07 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63248 | 0.63248 | 0.63248 | 0.0 | 85.74 Neigh | 0.023686 | 0.023686 | 0.023686 | 0.0 | 3.21 Comm | 0.020824 | 0.020824 | 0.020824 | 0.0 | 2.82 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.09 Other | | 0.05994 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 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 : 1655123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655123 -409.64636 -409.64636 37.713014 -153.30396 -66.812722 333.25572 -409.64636 0 1655200 -409.64691 -409.64691 -8.12106 -13.60415 -3.9242 -6.8348296 -409.64691 0 1655300 -409.64691 -409.64691 0.42825509 0.17178981 0.049024078 1.0639514 -409.64691 0 1655400 -409.64691 -409.64691 1.1392952 0.75653213 0.63830785 2.0230457 -409.64691 0 1655500 -409.64691 -409.64691 -0.15286734 -0.42380381 0.053853988 -0.0886522 -409.64691 0 1655600 -409.64691 -409.64691 -0.014602125 0.037922333 -0.02318862 -0.05854009 -409.64691 0 1655700 -409.64691 -409.64691 -3.1751254e-05 -1.6838394e-06 -0.00033957839 0.00024600847 -409.64691 0 1655727 -409.64691 -409.64691 1.2753188e-05 -0.00013864757 2.2815096e-05 0.00015409204 -409.64691 0 Loop time of 0.673633 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 = -409.646363925 -409.646911903 -409.646911903 Force two-norm initial, final = 0.334811 2.05371e-07 Force max component initial, final = 0.28579 1.32134e-07 Final line search alpha, max atom move = 1 1.32134e-07 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58152 | 0.58152 | 0.58152 | 0.0 | 86.33 Neigh | 0.017488 | 0.017488 | 0.017488 | 0.0 | 2.60 Comm | 0.018974 | 0.018974 | 0.018974 | 0.0 | 2.82 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.09 Other | | 0.05493 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23020 ave 23020 max 23020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23020 Ave neighs/atom = 198.448 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 : 1655727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655727 -409.62943 -409.62943 20.720228 -73.275102 -53.478007 188.91379 -409.62943 0 1655800 -409.62961 -409.62961 -1.233492 -6.2646827 -0.96983859 3.5340452 -409.62961 0 1655900 -409.62961 -409.62961 -0.18721989 -0.079425645 -0.57180606 0.089572024 -409.62961 0 1656000 -409.62961 -409.62961 -0.0060928797 0.0014656166 -0.0086966804 -0.011047575 -409.62961 0 1656032 -409.62961 -409.62961 -0.0050643989 -0.0094324247 -0.0049600963 -0.00080067568 -409.62961 0 Loop time of 0.345795 on 1 procs for 305 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.629427532 -409.629609545 -409.629609545 Force two-norm initial, final = 0.188621 1.27252e-05 Force max component initial, final = 0.162016 8.0899e-06 Final line search alpha, max atom move = 1 8.0899e-06 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29038 | 0.29038 | 0.29038 | 0.0 | 83.97 Neigh | 0.017545 | 0.017545 | 0.017545 | 0.0 | 5.07 Comm | 0.0099528 | 0.0099528 | 0.0099528 | 0.0 | 2.88 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.02 Modify | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.08 Other | | 0.02756 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23008 ave 23008 max 23008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23008 Ave neighs/atom = 198.345 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 : 1656032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656032 -409.62522 -409.62522 3.3687724 7.6604976 -40.950424 43.396243 -409.62522 0 1656100 -409.62524 -409.62524 -0.60227792 -0.93513393 -0.36216437 -0.50953545 -409.62524 0 1656200 -409.62524 -409.62524 -0.16037297 0.76141826 -0.0312257 -1.2113115 -409.62524 0 1656300 -409.62524 -409.62524 0.032985459 0.0037362021 0.05970694 0.035513234 -409.62524 0 1656400 -409.62524 -409.62524 -0.00010694317 -0.0011040918 0.00085019705 -6.6934746e-05 -409.62524 0 1656500 -409.62524 -409.62524 6.5747159e-08 2.2753236e-07 2.9235501e-07 -3.226459e-07 -409.62524 0 1656600 -409.62524 -409.62524 4.8763893e-09 3.2894026e-09 1.1723435e-09 1.0167422e-08 -409.62524 0 1656700 -409.62524 -409.62524 3.9757943e-09 1.7616409e-09 6.7900327e-09 3.3757091e-09 -409.62524 0 1656800 -409.62524 -409.62524 1.524664e-09 -2.464293e-09 1.4058705e-09 5.6324145e-09 -409.62524 0 1656864 -409.62524 -409.62524 -3.9640832e-10 -8.2037417e-10 1.2417447e-10 -4.9302524e-10 -409.62524 0 Loop time of 0.915693 on 1 procs for 832 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.625223447 -409.625240389 -409.625240389 Force two-norm initial, final = 0.0545086 1.36504e-12 Force max component initial, final = 0.0372185 7.03582e-13 Final line search alpha, max atom move = 1 7.03582e-13 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80941 | 0.80941 | 0.80941 | 0.0 | 88.39 Neigh | 0.0028546 | 0.0028546 | 0.0028546 | 0.0 | 0.31 Comm | 0.024923 | 0.024923 | 0.024923 | 0.0 | 2.72 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.09 Other | | 0.07752 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23008 ave 23008 max 23008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23008 Ave neighs/atom = 198.345 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1656864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656864 -409.63382 -409.63382 -13.19535 88.954933 -28.663989 -99.876995 -409.63382 0 1656900 -409.63387 -409.63387 6.6912742 -1.6934806 11.670679 10.096624 -409.63387 0 1657000 -409.63387 -409.63387 1.5609125 1.514568 1.3384493 1.8297201 -409.63387 0 1657100 -409.63387 -409.63387 0.46409067 0.030466576 0.33757437 1.0242311 -409.63387 0 1657200 -409.63387 -409.63387 0.001266003 0.061143146 0.051829008 -0.10917414 -409.63387 0 1657300 -409.63387 -409.63387 -0.0036099597 -0.0028491277 -0.0041654546 -0.0038152969 -409.63387 0 1657400 -409.63387 -409.63387 -4.9304e-05 -3.9472972e-05 -5.5223908e-05 -5.3215119e-05 -409.63387 0 1657500 -409.63387 -409.63387 -2.3768347e-07 -1.6066124e-07 -2.7977327e-07 -2.7261591e-07 -409.63387 0 1657600 -409.63387 -409.63387 2.0351237e-08 2.3235569e-08 2.7126045e-08 1.0692096e-08 -409.63387 0 1657636 -409.63387 -409.63387 -6.4473413e-09 -4.4197442e-09 -7.6820311e-09 -7.2402487e-09 -409.63387 0 Loop time of 0.895396 on 1 procs for 772 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.633816975 -409.633873501 -409.633873501 Force two-norm initial, final = 0.121261 9.9412e-12 Force max component initial, final = 0.0856594 6.58862e-12 Final line search alpha, max atom move = 1 6.58862e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78689 | 0.78689 | 0.78689 | 0.0 | 87.88 Neigh | 0.0054822 | 0.0054822 | 0.0054822 | 0.0 | 0.61 Comm | 0.024589 | 0.024589 | 0.024589 | 0.0 | 2.75 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.09 Other | | 0.07748 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22984 ave 22984 max 22984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22984 Ave neighs/atom = 198.138 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1657636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657636 -409.65518 -409.65518 -27.908138 170.12173 -16.107075 -237.73907 -409.65518 0 1657700 -409.65547 -409.65547 -2.2132949 2.5327669 -3.0122914 -6.1603602 -409.65547 0 1657800 -409.65548 -409.65548 -1.474696 -0.88389478 -0.83766003 -2.7025333 -409.65548 0 1657900 -409.65548 -409.65548 0.46834783 -0.012483141 0.36694516 1.0505815 -409.65548 0 1658000 -409.65548 -409.65548 0.029018705 0.032189235 0.0039244742 0.050942407 -409.65548 0 1658100 -409.65548 -409.65548 0.009034587 0.0049282756 0.0098361912 0.012339294 -409.65548 0 1658200 -409.65548 -409.65548 0.0001013894 0.00024625469 0.00015223902 -9.4325522e-05 -409.65548 0 1658300 -409.65548 -409.65548 1.9727261e-07 6.310056e-07 1.461276e-06 -1.5004637e-06 -409.65548 0 1658400 -409.65548 -409.65548 -2.7106059e-09 1.0122268e-07 -8.5766489e-08 -2.3588005e-08 -409.65548 0 1658500 -409.65548 -409.65548 1.3102783e-08 2.6949023e-08 8.1535629e-09 4.2057619e-09 -409.65548 0 1658600 -409.65548 -409.65548 3.0907239e-09 5.7387187e-09 6.0319028e-10 2.9302628e-09 -409.65548 0 1658688 -409.65548 -409.65548 1.0740589e-08 1.1548908e-08 8.8804173e-09 1.1792443e-08 -409.65548 0 Loop time of 1.17362 on 1 procs for 1052 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.655181423 -409.655475607 -409.655475607 Force two-norm initial, final = 0.26077 1.61158e-11 Force max component initial, final = 0.203893 1.01142e-11 Final line search alpha, max atom move = 1 1.01142e-11 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0337 | 1.0337 | 1.0337 | 0.0 | 88.08 Neigh | 0.0054922 | 0.0054922 | 0.0054922 | 0.0 | 0.47 Comm | 0.032194 | 0.032194 | 0.032194 | 0.0 | 2.74 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.02 Modify | 0.0010562 | 0.0010562 | 0.0010562 | 0.0 | 0.09 Other | | 0.1009 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22996 ave 22996 max 22996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22996 Ave neighs/atom = 198.241 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1658688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658688 -409.68918 -409.68918 -39.63649 250.78039 -2.7317164 -366.95814 -409.68918 0 1658700 -409.68981 -409.68981 -22.562396 -25.82815 -1.8086144 -40.050425 -409.68981 0 1658800 -409.68989 -409.68989 12.43759 5.2745251 9.0151796 23.023064 -409.68989 0 1658900 -409.68989 -409.68989 5.0443833 7.4357529 7.7871082 -0.089711105 -409.68989 0 1659000 -409.68989 -409.68989 -1.499737 -1.5534454 -1.6298598 -1.3159058 -409.68989 0 1659100 -409.68989 -409.68989 0.10382845 0.1097366 0.095478313 0.10627044 -409.68989 0 1659200 -409.68989 -409.68989 0.02030063 0.055878749 -0.018859254 0.023882395 -409.68989 0 1659300 -409.68989 -409.68989 0.00043089051 0.000804127 5.3220391e-05 0.00043532414 -409.68989 0 1659315 -409.68989 -409.68989 -0.00062518663 -0.0006552079 -0.00069945475 -0.00052089724 -409.68989 0 Loop time of 0.785136 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 = -409.689181172 -409.68989426 -409.68989426 Force two-norm initial, final = 0.396503 1.15085e-06 Force max component initial, final = 0.314702 5.9985e-07 Final line search alpha, max atom move = 1 5.9985e-07 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62347 | 0.62347 | 0.62347 | 0.0 | 79.41 Neigh | 0.074573 | 0.074573 | 0.074573 | 0.0 | 9.50 Comm | 0.024671 | 0.024671 | 0.024671 | 0.0 | 3.14 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.08 Other | | 0.0616 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22984 ave 22984 max 22984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22984 Ave neighs/atom = 198.138 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 : 1659315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659315 -409.73553 -409.73553 -47.104679 330.5698 12.060685 -483.94452 -409.73553 0 1659400 -409.73681 -409.73681 -1.2487264 1.5255738 -0.95741401 -4.314339 -409.73681 0 1659500 -409.73681 -409.73681 0.20355962 -0.085818453 1.0421711 -0.34567377 -409.73681 0 1659600 -409.73681 -409.73681 0.14299521 0.13092145 0.074431606 0.22363256 -409.73681 0 1659700 -409.73681 -409.73681 0.068169738 -0.010833797 0.10842993 0.10691308 -409.73681 0 1659726 -409.73681 -409.73681 0.057128013 0.070546916 -0.029959032 0.13079616 -409.73681 0 Loop time of 0.477955 on 1 procs for 411 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.735530092 -409.736813807 -409.736813807 Force two-norm initial, final = 0.52336 0.000130734 Force max component initial, final = 0.415003 0.000112178 Final line search alpha, max atom move = 1 0.000112178 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39907 | 0.39907 | 0.39907 | 0.0 | 83.50 Neigh | 0.025289 | 0.025289 | 0.025289 | 0.0 | 5.29 Comm | 0.014156 | 0.014156 | 0.014156 | 0.0 | 2.96 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.09 Other | | 0.03891 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22976 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 198.069 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 : 1659726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659726 -409.79372 -409.79372 -53.630814 402.63958 28.006772 -591.5388 -409.79372 0 1659800 -409.79567 -409.79567 1.7918028 -3.5559348 9.0840969 -0.15275364 -409.79567 0 1659900 -409.79568 -409.79568 0.91031881 1.9522449 -0.36196931 1.1406809 -409.79568 0 1660000 -409.79568 -409.79568 -0.6022559 0.78752767 -2.0679586 -0.52633678 -409.79568 0 1660100 -409.79568 -409.79568 -0.16497683 0.053739309 -0.25591506 -0.29275475 -409.79568 0 1660165 -409.79568 -409.79568 0.031024893 -0.011155196 0.065004497 0.03922538 -409.79568 0 Loop time of 0.539012 on 1 procs for 439 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 = -409.793715236 -409.795681798 -409.795681798 Force two-norm initial, final = 0.639667 6.67957e-05 Force max component initial, final = 0.507228 5.57389e-05 Final line search alpha, max atom move = 1 5.57389e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43751 | 0.43751 | 0.43751 | 0.0 | 81.17 Neigh | 0.041327 | 0.041327 | 0.041327 | 0.0 | 7.67 Comm | 0.016454 | 0.016454 | 0.016454 | 0.0 | 3.05 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.08 Other | | 0.04319 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22976 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 198.069 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 : 1660165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660165 -409.86243 -409.86243 -84.396143 428.80096 41.042638 -723.03203 -409.86243 0 1660200 -409.86517 -409.86517 42.456234 39.126509 2.1522531 86.089939 -409.86517 0 1660300 -409.86529 -409.86529 -0.11546574 -3.9579967 0.26105487 3.3505446 -409.86529 0 1660400 -409.86529 -409.86529 0.54982244 -0.16739904 1.2284312 0.5884352 -409.86529 0 1660500 -409.86529 -409.86529 0.037858017 0.060340164 0.040511429 0.012722459 -409.86529 0 1660593 -409.86529 -409.86529 -0.010068224 -0.015023841 0.005254583 -0.020435415 -409.86529 0 Loop time of 0.516037 on 1 procs for 428 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.862430071 -409.86528811 -409.86528811 Force two-norm initial, final = 0.75188 2.50207e-05 Force max component initial, final = 0.619921 1.75247e-05 Final line search alpha, max atom move = 1 1.75247e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43124 | 0.43124 | 0.43124 | 0.0 | 83.57 Neigh | 0.025915 | 0.025915 | 0.025915 | 0.0 | 5.02 Comm | 0.015272 | 0.015272 | 0.015272 | 0.0 | 2.96 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.08 Other | | 0.04307 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22780 ave 22780 max 22780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22780 Ave neighs/atom = 196.379 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 : 1660593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660593 -409.93998 -409.93998 -109.91718 445.44093 57.681642 -832.87413 -409.93998 0 1660600 -409.94279 -409.94279 64.212205 83.549984 32.506618 76.580013 -409.94279 0 1660700 -409.94367 -409.94367 -0.3977373 -5.5917979 0.94690157 3.4516844 -409.94367 0 1660800 -409.94368 -409.94368 -0.25297394 -1.4085066 -0.35700682 1.0065916 -409.94368 0 1660900 -409.94368 -409.94368 0.22511717 0.25606915 0.3569818 0.062300562 -409.94368 0 1661000 -409.94368 -409.94368 -0.06276357 -0.057564228 -0.045893147 -0.084833335 -409.94368 0 1661100 -409.94368 -409.94368 -0.00057163099 -0.00064160634 -0.00072917118 -0.00034411546 -409.94368 0 1661200 -409.94368 -409.94368 -2.4088476e-06 3.8840928e-06 3.3066242e-06 -1.441726e-05 -409.94368 0 1661300 -409.94368 -409.94368 -1.3497517e-07 2.9996564e-07 4.666098e-07 -1.171501e-06 -409.94368 0 1661400 -409.94368 -409.94368 8.1611845e-09 7.6445157e-09 1.2219595e-08 4.6194428e-09 -409.94368 0 1661500 -409.94368 -409.94368 -9.0784902e-10 -9.6636344e-10 -2.5868077e-09 8.2962404e-10 -409.94368 0 1661509 -409.94368 -409.94368 -3.5861914e-10 -7.1895951e-10 5.1842364e-10 -8.7532156e-10 -409.94368 0 Loop time of 1.03994 on 1 procs for 916 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.93998461 -409.943683502 -409.943683502 Force two-norm initial, final = 0.845284 1.66924e-12 Force max component initial, final = 0.714004 7.50575e-13 Final line search alpha, max atom move = 1 7.50575e-13 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89604 | 0.89604 | 0.89604 | 0.0 | 86.16 Neigh | 0.024211 | 0.024211 | 0.024211 | 0.0 | 2.33 Comm | 0.02973 | 0.02973 | 0.02973 | 0.0 | 2.86 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.02 Modify | 0.00093722 | 0.00093722 | 0.00093722 | 0.0 | 0.09 Other | | 0.08877 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22769 ave 22769 max 22769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22769 Ave neighs/atom = 196.284 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 : 1661509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661509 -410.02371 -410.02371 -183.04953 350.98251 61.470827 -961.60194 -410.02371 0 1661600 -410.02839 -410.02839 25.329737 46.020867 25.802925 4.1654203 -410.02839 0 1661700 -410.02841 -410.02841 0.99613202 3.2926379 4.317787 -4.6220288 -410.02841 0 1661800 -410.02841 -410.02841 -5.3814421e-05 1.012981 -1.6908466 0.67770413 -410.02841 0 1661900 -410.02841 -410.02841 -0.68187855 -0.035480402 -1.2318626 -0.77829266 -410.02841 0 1662000 -410.02841 -410.02841 0.17570742 0.47905649 0.28911532 -0.24104956 -410.02841 0 1662100 -410.02841 -410.02841 0.096047169 0.27858625 0.2184695 -0.20891424 -410.02841 0 1662200 -410.02841 -410.02841 0.012662757 0.023173054 -0.0023599747 0.017175193 -410.02841 0 1662300 -410.02841 -410.02841 1.6750891e-06 1.971582e-05 2.9537242e-05 -4.4227794e-05 -410.02841 0 1662400 -410.02841 -410.02841 3.7607413e-07 -4.0146992e-07 1.0868644e-06 4.4282787e-07 -410.02841 0 1662476 -410.02841 -410.02841 -5.9619354e-09 6.5386574e-08 -5.6026203e-08 -2.7246177e-08 -410.02841 0 Loop time of 1.09558 on 1 procs for 967 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.023714546 -410.028406751 -410.028406751 Force two-norm initial, final = 0.91726 7.78e-11 Force max component initial, final = 0.824237 5.60184e-11 Final line search alpha, max atom move = 1 5.60184e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93719 | 0.93719 | 0.93719 | 0.0 | 85.54 Neigh | 0.033962 | 0.033962 | 0.033962 | 0.0 | 3.10 Comm | 0.031605 | 0.031605 | 0.031605 | 0.0 | 2.88 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 0.09 Other | | 0.09171 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22777 ave 22777 max 22777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22777 Ave neighs/atom = 196.353 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 : 1662476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662476 -410.11087 -410.11087 -261.66855 215.99355 71.176109 -1072.1753 -410.11087 0 1662500 -410.11585 -410.11585 -165.63751 -176.20133 -250.18069 -70.530524 -410.11585 0 1662600 -410.11636 -410.11636 6.4605376 -7.7039812 -7.9052754 34.990869 -410.11636 0 1662700 -410.1164 -410.1164 2.9635479 -0.056914973 0.36834746 8.5792113 -410.1164 0 1662800 -410.1164 -410.1164 1.5619698 1.2202984 1.1854291 2.2801818 -410.1164 0 1662900 -410.1164 -410.1164 0.35385933 0.30601653 -0.13740054 0.892962 -410.1164 0 1663000 -410.1164 -410.1164 0.40077681 0.11812086 0.85685854 0.22735103 -410.1164 0 1663100 -410.1164 -410.1164 -0.16583416 -0.43893309 -0.072086678 0.013517278 -410.1164 0 1663200 -410.1164 -410.1164 -0.50514854 -0.75773745 -0.69385369 -0.06385447 -410.1164 0 1663300 -410.1164 -410.1164 -0.048491759 -0.10287849 -0.0050786276 -0.037518159 -410.1164 0 1663400 -410.1164 -410.1164 0.03292303 -0.065687241 -0.089045833 0.25350216 -410.1164 0 1663500 -410.1164 -410.1164 0.00069230317 0.012597865 0.0084398464 -0.018960802 -410.1164 0 1663600 -410.1164 -410.1164 0.00014319765 0.00012297576 0.000147999 0.0001586182 -410.1164 0 1663700 -410.1164 -410.1164 1.1386315e-07 -1.0034903e-07 3.8191093e-07 6.0027561e-08 -410.1164 0 1663800 -410.1164 -410.1164 1.448861e-08 2.0444795e-08 7.6051052e-09 1.541593e-08 -410.1164 0 1663847 -410.1164 -410.1164 -6.4219378e-09 -1.0087168e-08 -4.1835902e-09 -4.9950551e-09 -410.1164 0 Loop time of 1.66706 on 1 procs for 1371 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.110870863 -410.116402614 -410.116402614 Force two-norm initial, final = 0.979765 1.23188e-11 Force max component initial, final = 0.918822 8.64014e-12 Final line search alpha, max atom move = 1 8.64014e-12 Iterations, force evaluations = 1371 2742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3377 | 1.3377 | 1.3377 | 0.0 | 80.24 Neigh | 0.14483 | 0.14483 | 0.14483 | 0.0 | 8.69 Comm | 0.051609 | 0.051609 | 0.051609 | 0.0 | 3.10 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.02 Modify | 0.0013616 | 0.0013616 | 0.0013616 | 0.0 | 0.08 Other | | 0.1313 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22792 ave 22792 max 22792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22792 Ave neighs/atom = 196.483 Neighbor list builds = 286 Dangerous builds = 227 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1663847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663847 -410.19925 -410.19925 -345.9071 17.91534 94.601041 -1150.2377 -410.19925 0 1663900 -410.20513 -410.20513 7.3998375 27.545703 -6.3406157 0.99442492 -410.20513 0 1664000 -410.20532 -410.20532 1.1891533 2.4369638 0.094473394 1.0360226 -410.20532 0 1664100 -410.20532 -410.20532 -0.49258639 -0.42000087 -0.61578595 -0.44197237 -410.20532 0 1664200 -410.20532 -410.20532 0.016634588 -0.098588674 0.11232099 0.036171453 -410.20532 0 1664300 -410.20532 -410.20532 -0.00044951716 -0.00055058381 -0.00093537875 0.00013741107 -410.20532 0 1664381 -410.20532 -410.20532 1.661593e-06 2.0760744e-05 -3.1601679e-05 1.5825714e-05 -410.20532 0 Loop time of 0.614089 on 1 procs for 534 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.199249623 -410.205316846 -410.205316846 Force two-norm initial, final = 1.02935 3.7285e-08 Force max component initial, final = 0.985446 2.70634e-08 Final line search alpha, max atom move = 1 2.70634e-08 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51424 | 0.51424 | 0.51424 | 0.0 | 83.74 Neigh | 0.030525 | 0.030525 | 0.030525 | 0.0 | 4.97 Comm | 0.018465 | 0.018465 | 0.018465 | 0.0 | 3.01 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.08 Other | | 0.05023 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 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 : 1664381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664381 -410.28578 -410.28578 -366.63128 -107.70717 113.41082 -1105.5975 -410.28578 0 1664400 -410.29071 -410.29071 -15.401119 -38.282773 -18.738591 10.818005 -410.29071 0 1664500 -410.29135 -410.29135 1.3542574 3.7899041 -1.2969503 1.5698184 -410.29135 0 1664600 -410.29135 -410.29135 -0.74878706 -0.17200358 -1.4030875 -0.67127006 -410.29135 0 1664700 -410.29135 -410.29135 -0.34981527 -0.80276916 -0.60066746 0.35399083 -410.29135 0 1664800 -410.29135 -410.29135 -0.083089127 -0.025522403 0.040531056 -0.26427603 -410.29135 0 1664853 -410.29135 -410.29135 0.019502662 0.014304602 0.0044501301 0.039753254 -410.29135 0 Loop time of 0.549246 on 1 procs for 472 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.285784649 -410.291351988 -410.291351988 Force two-norm initial, final = 0.994569 4.71342e-05 Force max component initial, final = 0.946878 3.40517e-05 Final line search alpha, max atom move = 1 3.40517e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45072 | 0.45072 | 0.45072 | 0.0 | 82.06 Neigh | 0.037216 | 0.037216 | 0.037216 | 0.0 | 6.78 Comm | 0.016567 | 0.016567 | 0.016567 | 0.0 | 3.02 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.10 Other | | 0.04409 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22808 ave 22808 max 22808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22808 Ave neighs/atom = 196.621 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 : 1664853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664853 -410.36427 -410.36427 -365.06933 -249.95014 108.1688 -953.42665 -410.36427 0 1664900 -410.36835 -410.36835 4.6523194 -7.7401092 -0.28943597 21.986503 -410.36835 0 1665000 -410.36845 -410.36845 -1.1481529 -1.9458075 -0.47461311 -1.0240381 -410.36845 0 1665100 -410.36845 -410.36845 -0.63254438 0.78709722 -1.4349052 -1.2498251 -410.36845 0 1665200 -410.36845 -410.36845 0.32203685 0.41816905 -0.16465092 0.71259242 -410.36845 0 1665300 -410.36845 -410.36845 -0.1921819 -0.39792606 -0.10518363 -0.073435998 -410.36845 0 1665400 -410.36845 -410.36845 -0.067576588 -0.066826914 -0.080711934 -0.055190916 -410.36845 0 1665417 -410.36845 -410.36845 0.059646132 0.033402105 0.1103885 0.035147794 -410.36845 0 Loop time of 0.657343 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 = -410.36427141 -410.368454867 -410.368454867 Force two-norm initial, final = 0.882639 0.000134923 Force max component initial, final = 0.816284 9.44702e-05 Final line search alpha, max atom move = 1 9.44702e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54766 | 0.54766 | 0.54766 | 0.0 | 83.31 Neigh | 0.034956 | 0.034956 | 0.034956 | 0.0 | 5.32 Comm | 0.019569 | 0.019569 | 0.019569 | 0.0 | 2.98 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.09 Other | | 0.05444 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22824 ave 22824 max 22824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22824 Ave neighs/atom = 196.759 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 : 1665417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665417 -410.42591 -410.42591 -275.0363 -277.61708 166.59907 -714.09089 -410.42591 0 1665500 -410.42828 -410.42828 2.1376263 2.4866197 1.9905471 1.935712 -410.42828 0 1665600 -410.42829 -410.42829 -1.7968657 -1.5870463 -2.4241605 -1.3793904 -410.42829 0 1665700 -410.42829 -410.42829 -0.073568363 -0.33925601 -0.058418519 0.17696944 -410.42829 0 1665800 -410.42829 -410.42829 -0.14513085 -0.10181609 -0.32596042 -0.0076160316 -410.42829 0 1665900 -410.42829 -410.42829 -0.16658959 -0.20974245 -0.17154799 -0.11847832 -410.42829 0 1665937 -410.42829 -410.42829 0.10308144 0.068217755 0.15883194 0.082194616 -410.42829 0 Loop time of 0.588548 on 1 procs for 520 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.425913654 -410.428288583 -410.428288583 Force two-norm initial, final = 0.695804 0.0001921 Force max component initial, final = 0.611203 0.000135895 Final line search alpha, max atom move = 1 0.000135895 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50405 | 0.50405 | 0.50405 | 0.0 | 85.64 Neigh | 0.017916 | 0.017916 | 0.017916 | 0.0 | 3.04 Comm | 0.01676 | 0.01676 | 0.01676 | 0.0 | 2.85 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.09 Other | | 0.04919 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22840 ave 22840 max 22840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22840 Ave neighs/atom = 196.897 Neighbor list builds = 37 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1665937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665937 -410.46411 -410.46411 -163.00293 -292.02806 229.78251 -426.76325 -410.46411 0 1666000 -410.46495 -410.46495 -0.33524622 16.984307 23.393845 -41.38389 -410.46495 0 1666100 -410.46499 -410.46499 -5.9637006 -1.9048581 -2.1225766 -13.863667 -410.46499 0 1666200 -410.46499 -410.46499 1.1512963 2.2387087 0.71533124 0.49984898 -410.46499 0 1666300 -410.46499 -410.46499 0.24904967 0.024801141 0.00053279342 0.72181507 -410.46499 0 1666400 -410.46499 -410.46499 -0.082681187 -0.0015694949 -0.47331976 0.2268457 -410.46499 0 1666500 -410.46499 -410.46499 0.056582058 0.14374975 0.028419005 -0.0024225779 -410.46499 0 1666600 -410.46499 -410.46499 -0.0013285937 -0.0019383569 -0.0013891863 -0.00065823773 -410.46499 0 1666641 -410.46499 -410.46499 0.00032646728 0.011210183 0.0026588264 -0.012889608 -410.46499 0 Loop time of 0.86255 on 1 procs for 704 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.464105727 -410.464993717 -410.464993717 Force two-norm initial, final = 0.496792 1.48917e-05 Force max component initial, final = 0.365204 1.10311e-05 Final line search alpha, max atom move = 1 1.10311e-05 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66784 | 0.66784 | 0.66784 | 0.0 | 77.43 Neigh | 0.099825 | 0.099825 | 0.099825 | 0.0 | 11.57 Comm | 0.028203 | 0.028203 | 0.028203 | 0.0 | 3.27 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.08 Other | | 0.06585 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22844 ave 22844 max 22844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22844 Ave neighs/atom = 196.931 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 : 1666641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666641 -410.47649 -410.47649 -48.762865 -304.20391 285.15191 -127.23659 -410.47649 0 1666700 -410.47663 -410.47663 10.393172 9.2713057 18.855712 3.0524997 -410.47663 0 1666800 -410.47664 -410.47664 1.865104 2.3112653 4.1674151 -0.88336825 -410.47664 0 1666900 -410.47664 -410.47664 1.2353765 1.2408648 1.7698668 0.69539779 -410.47664 0 1667000 -410.47664 -410.47664 -1.0042891 -1.000731 -1.4144546 -0.59768156 -410.47664 0 1667100 -410.47664 -410.47664 -1.8103107 -2.0130561 -3.3082224 -0.1096538 -410.47664 0 1667200 -410.47664 -410.47664 -0.90996737 -1.172738 -2.2455973 0.68843317 -410.47664 0 1667300 -410.47664 -410.47664 -0.79460609 -0.80666757 -1.1702777 -0.40687296 -410.47664 0 1667400 -410.47664 -410.47664 -0.12806658 -0.18641044 -0.40519964 0.20741034 -410.47664 0 1667500 -410.47664 -410.47664 -0.0071561136 -0.0060342449 -0.0088070082 -0.0066270876 -410.47664 0 1667600 -410.47664 -410.47664 0.0028168027 0.00059979817 -0.003583803 0.011434413 -410.47664 0 1667615 -410.47664 -410.47664 -0.004284738 -0.0049051004 -0.0028628233 -0.0050862904 -410.47664 0 Loop time of 1.09478 on 1 procs for 974 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.476486506 -410.476638121 -410.476638121 Force two-norm initial, final = 0.374833 6.7105e-06 Force max component initial, final = 0.260296 4.35215e-06 Final line search alpha, max atom move = 1 4.35215e-06 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9306 | 0.9306 | 0.9306 | 0.0 | 85.00 Neigh | 0.039636 | 0.039636 | 0.039636 | 0.0 | 3.62 Comm | 0.031827 | 0.031827 | 0.031827 | 0.0 | 2.91 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.09 Other | | 0.09158 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22656 ave 22656 max 22656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22656 Ave neighs/atom = 195.31 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 : 1667615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667615 -410.46526 -410.46526 59.425937 -297.97878 327.09464 149.16195 -410.46526 0 1667700 -410.46547 -410.46547 0.52759125 3.0620954 -0.10202565 -1.377296 -410.46547 0 1667800 -410.46547 -410.46547 -0.75906562 2.1158927 -2.6496127 -1.7434769 -410.46547 0 1667900 -410.46547 -410.46547 -0.038572729 0.022640938 -0.062061909 -0.076297214 -410.46547 0 1668000 -410.46547 -410.46547 -0.031737299 -0.0318657 -0.048781882 -0.014564314 -410.46547 0 1668100 -410.46547 -410.46547 -0.0081052037 -0.010829953 -0.0019688546 -0.011516803 -410.46547 0 1668200 -410.46547 -410.46547 -0.005905715 -0.0090706162 -0.000391231 -0.0082552978 -410.46547 0 1668300 -410.46547 -410.46547 -0.0076316699 -0.007268977 -0.012243359 -0.0033826734 -410.46547 0 1668400 -410.46547 -410.46547 -0.00014509436 -0.0019379313 0.0049981413 -0.003495493 -410.46547 0 1668500 -410.46547 -410.46547 1.3009525e-05 -5.5376241e-05 0.00011228262 -1.7877808e-05 -410.46547 0 1668600 -410.46547 -410.46547 1.2485067e-07 -1.4581751e-06 5.733022e-06 -3.9002949e-06 -410.46547 0 1668700 -410.46547 -410.46547 1.871653e-08 -1.4494497e-07 1.2825071e-07 7.2843855e-08 -410.46547 0 1668800 -410.46547 -410.46547 1.1196207e-08 1.5523914e-08 2.1328973e-08 -3.2642665e-09 -410.46547 0 1668824 -410.46547 -410.46547 1.1727053e-09 -3.4215e-10 2.5650589e-09 1.2952069e-09 -410.46547 0 Loop time of 1.31578 on 1 procs for 1209 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.465263192 -410.465474085 -410.465474085 Force two-norm initial, final = 0.40248 3.52236e-12 Force max component initial, final = 0.279869 2.19425e-12 Final line search alpha, max atom move = 1 2.19425e-12 Iterations, force evaluations = 1209 2418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1564 | 1.1564 | 1.1564 | 0.0 | 87.89 Neigh | 0.0097785 | 0.0097785 | 0.0097785 | 0.0 | 0.74 Comm | 0.036155 | 0.036155 | 0.036155 | 0.0 | 2.75 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.02 Modify | 0.001153 | 0.001153 | 0.001153 | 0.0 | 0.09 Other | | 0.112 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22648 ave 22648 max 22648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22648 Ave neighs/atom = 195.241 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 : 1668824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668824 -410.43568 -410.43568 109.37789 -380.90013 351.71111 357.32268 -410.43568 0 1668900 -410.43638 -410.43638 12.110281 -3.8101536 42.618504 -2.4775058 -410.43638 0 1669000 -410.43639 -410.43639 -3.0123343 -3.9692865 -4.0879448 -0.9797715 -410.43639 0 1669100 -410.43639 -410.43639 -0.095782037 -0.56890194 0.17762087 0.10393496 -410.43639 0 1669200 -410.43639 -410.43639 -0.038475111 -0.038865124 -0.041520782 -0.035039428 -410.43639 0 1669300 -410.43639 -410.43639 0.028362666 0.012114076 0.033432038 0.039541883 -410.43639 0 1669400 -410.43639 -410.43639 0.014147696 0.01536556 0.014291482 0.012786046 -410.43639 0 1669500 -410.43639 -410.43639 0.0066006198 0.0093962483 0.021814894 -0.011409283 -410.43639 0 1669600 -410.43639 -410.43639 0.013026471 -0.0023918746 0.017221591 0.024249695 -410.43639 0 1669700 -410.43639 -410.43639 0.0014563424 0.0017758274 0.0024204435 0.00017275641 -410.43639 0 1669800 -410.43639 -410.43639 0.0001325042 -0.00019559264 0.00069634085 -0.0001032356 -410.43639 0 1669900 -410.43639 -410.43639 7.3984582e-07 1.4969442e-06 1.4170632e-07 5.8088695e-07 -410.43639 0 1670000 -410.43639 -410.43639 5.7076046e-09 4.2114888e-08 -1.08384e-07 8.3391924e-08 -410.43639 0 1670066 -410.43639 -410.43639 -1.86175e-09 -8.2299996e-10 3.0715632e-10 -5.0694064e-09 -410.43639 0 Loop time of 1.43443 on 1 procs for 1242 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.435676345 -410.436394886 -410.436394886 Force two-norm initial, final = 0.547933 5.18783e-12 Force max component initial, final = 0.32591 4.33719e-12 Final line search alpha, max atom move = 1 4.33719e-12 Iterations, force evaluations = 1242 2484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2379 | 1.2379 | 1.2379 | 0.0 | 86.30 Neigh | 0.032211 | 0.032211 | 0.032211 | 0.0 | 2.25 Comm | 0.040459 | 0.040459 | 0.040459 | 0.0 | 2.82 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.02 Modify | 0.0012996 | 0.0012996 | 0.0012996 | 0.0 | 0.09 Other | | 0.1224 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 Neighbor list builds = 59 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1670066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670066 -410.47487 -410.47487 -149.43802 -25.646527 24.614191 -447.28172 -410.47487 0 1670100 -410.47576 -410.47576 -18.685966 -27.5965 -17.282451 -11.178946 -410.47576 0 1670200 -410.47581 -410.47581 -1.2249978 -1.4702625 0.20228148 -2.4070123 -410.47581 0 1670300 -410.47581 -410.47581 0.39990057 0.14781137 0.65273357 0.39915678 -410.47581 0 1670400 -410.47581 -410.47581 -0.032690286 -0.033425429 -0.21134127 0.14669584 -410.47581 0 1670500 -410.47581 -410.47581 0.00024731862 -0.0028511816 0.0025933678 0.00099976968 -410.47581 0 1670600 -410.47581 -410.47581 0.00055200364 0.00059053058 0.00044498391 0.00062049642 -410.47581 0 1670700 -410.47581 -410.47581 1.0258426e-06 -3.3098398e-07 1.1753245e-06 2.2331874e-06 -410.47581 0 1670800 -410.47581 -410.47581 3.8269256e-08 1.5226699e-08 5.9328826e-08 4.0252243e-08 -410.47581 0 1670900 -410.47581 -410.47581 5.5513766e-10 1.136422e-09 5.060989e-09 -4.531998e-09 -410.47581 0 1670985 -410.47581 -410.47581 -1.7917068e-09 -3.9691707e-09 -3.5211492e-10 -1.0538346e-09 -410.47581 0 Loop time of 1.06457 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 = -410.474871184 -410.475809611 -410.475809611 Force two-norm initial, final = 0.401718 3.7507e-12 Force max component initial, final = 0.382736 3.39599e-12 Final line search alpha, max atom move = 1 3.39599e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90975 | 0.90975 | 0.90975 | 0.0 | 85.46 Neigh | 0.032577 | 0.032577 | 0.032577 | 0.0 | 3.06 Comm | 0.030621 | 0.030621 | 0.030621 | 0.0 | 2.88 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 0.09 Other | | 0.09047 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22652 ave 22652 max 22652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22652 Ave neighs/atom = 195.276 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 : 1670985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670985 -410.43782 -410.43782 137.98819 -407.8078 382.4579 439.31448 -410.43782 0 1671000 -410.43871 -410.43871 -23.325618 -32.645369 -18.462127 -18.869358 -410.43871 0 1671100 -410.43881 -410.43881 -0.033268676 2.1347389 1.7699269 -4.0044719 -410.43881 0 1671200 -410.43881 -410.43881 0.2927265 -0.091208538 1.0364691 -0.067081028 -410.43881 0 1671300 -410.43881 -410.43881 -0.14324442 0.048860394 -0.30847675 -0.1701169 -410.43881 0 1671400 -410.43881 -410.43881 0.081430987 0.11021609 0.039225558 0.094851314 -410.43881 0 1671500 -410.43881 -410.43881 0.0020780429 -0.00052751799 0.0046403814 0.0021212653 -410.43881 0 1671600 -410.43881 -410.43881 0.00014976386 0.00012712819 0.00013179642 0.00019036696 -410.43881 0 1671700 -410.43881 -410.43881 -2.7809708e-06 -1.8301151e-05 -8.8503655e-05 9.8461893e-05 -410.43881 0 1671800 -410.43881 -410.43881 -3.400213e-07 -3.1166918e-07 -4.3879777e-07 -2.6959694e-07 -410.43881 0 1671882 -410.43881 -410.43881 -2.9625953e-09 1.0982445e-08 -6.6241806e-09 -1.3246051e-08 -410.43881 0 Loop time of 1.01886 on 1 procs for 897 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.437816132 -410.43880913 -410.43880913 Force two-norm initial, final = 0.619853 1.71548e-11 Force max component initial, final = 0.375882 1.13323e-11 Final line search alpha, max atom move = 1 1.13323e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88449 | 0.88449 | 0.88449 | 0.0 | 86.81 Neigh | 0.018552 | 0.018552 | 0.018552 | 0.0 | 1.82 Comm | 0.028499 | 0.028499 | 0.028499 | 0.0 | 2.80 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.02 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.09 Other | | 0.08623 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 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 : 1671882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671882 -410.39318 -410.39318 184.91164 -352.77734 375.28285 532.22941 -410.39318 0 1671900 -410.39434 -410.39434 11.069296 -9.5126226 5.4129761 37.307536 -410.39434 0 1672000 -410.3945 -410.3945 1.142926 0.29582762 1.5153915 1.617559 -410.3945 0 1672100 -410.3945 -410.3945 3.5589795 -1.8610264 7.1371745 5.4007903 -410.3945 0 1672200 -410.3945 -410.3945 0.046474197 -0.28051737 0.075186165 0.3447538 -410.3945 0 1672300 -410.3945 -410.3945 0.063487182 0.084133507 0.041562668 0.06476537 -410.3945 0 1672400 -410.3945 -410.3945 0.00021776665 -0.0053876391 0.0014858926 0.0045550464 -410.3945 0 1672500 -410.3945 -410.3945 0.00018096336 0.00024904864 0.00015585484 0.00013798658 -410.3945 0 1672600 -410.3945 -410.3945 4.3067446e-06 -6.5202773e-06 -9.2196521e-06 2.8660163e-05 -410.3945 0 1672700 -410.3945 -410.3945 -1.4931156e-09 -2.3891499e-09 -1.3923499e-09 -6.9784687e-10 -410.3945 0 1672746 -410.3945 -410.3945 -5.1508399e-09 7.5791391e-10 -9.1872941e-09 -7.0231395e-09 -410.3945 0 Loop time of 0.966536 on 1 procs for 864 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.393181666 -410.394499086 -410.394499086 Force two-norm initial, final = 0.648983 1.03561e-11 Force max component initial, final = 0.455421 7.86053e-12 Final line search alpha, max atom move = 1 7.86053e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82795 | 0.82795 | 0.82795 | 0.0 | 85.66 Neigh | 0.029337 | 0.029337 | 0.029337 | 0.0 | 3.04 Comm | 0.027425 | 0.027425 | 0.027425 | 0.0 | 2.84 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.09 Other | | 0.08079 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22872 ave 22872 max 22872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22872 Ave neighs/atom = 197.172 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 : 1672746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672746 -410.34761 -410.34761 214.16282 -276.07785 357.13102 561.43528 -410.34761 0 1672800 -410.34895 -410.34895 27.178155 62.17132 16.879751 2.4833957 -410.34895 0 1672900 -410.34897 -410.34897 -0.2051713 -0.015581591 -0.46391748 -0.13601485 -410.34897 0 1673000 -410.34897 -410.34897 -0.59827632 -0.3320968 -0.47135326 -0.99137889 -410.34897 0 1673100 -410.34897 -410.34897 -0.15312188 -0.21722413 -0.42745335 0.18531184 -410.34897 0 1673200 -410.34897 -410.34897 -0.00095077587 -0.0041361924 0.022378538 -0.021094673 -410.34897 0 1673238 -410.34897 -410.34897 -0.0019487092 -0.0071724727 -0.01220195 0.013528295 -410.34897 0 Loop time of 0.561865 on 1 procs for 492 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.347606624 -410.348971691 -410.348971691 Force two-norm initial, final = 0.632781 1.67867e-05 Force max component initial, final = 0.480471 1.15766e-05 Final line search alpha, max atom move = 1 1.15766e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47896 | 0.47896 | 0.47896 | 0.0 | 85.25 Neigh | 0.020061 | 0.020061 | 0.020061 | 0.0 | 3.57 Comm | 0.016287 | 0.016287 | 0.016287 | 0.0 | 2.90 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.09 Other | | 0.04595 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22856 ave 22856 max 22856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22856 Ave neighs/atom = 197.034 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 : 1673238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673238 -410.30594 -410.30594 228.85592 -184.57902 331.35328 539.7935 -410.30594 0 1673300 -410.30711 -410.30711 -4.5234439 3.3891367 -7.3658509 -9.5936176 -410.30711 0 1673400 -410.30712 -410.30712 -0.97229089 -0.38420794 -0.35649676 -2.176168 -410.30712 0 1673500 -410.30712 -410.30712 0.064310128 0.35160141 -0.94939169 0.79072066 -410.30712 0 1673600 -410.30712 -410.30712 -0.00044383906 -0.00099050644 -0.0015250403 0.0011840296 -410.30712 0 1673700 -410.30712 -410.30712 -7.4374185e-06 3.9428389e-05 -6.8822745e-05 7.0821001e-06 -410.30712 0 1673733 -410.30712 -410.30712 2.0955903e-05 2.9677296e-05 3.9061997e-05 -5.871585e-06 -410.30712 0 Loop time of 0.574643 on 1 procs for 495 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.305943837 -410.307123627 -410.307123627 Force two-norm initial, final = 0.57967 4.31883e-08 Force max component initial, final = 0.462019 3.34341e-08 Final line search alpha, max atom move = 1 3.34341e-08 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4936 | 0.4936 | 0.4936 | 0.0 | 85.90 Neigh | 0.01663 | 0.01663 | 0.01663 | 0.0 | 2.89 Comm | 0.016334 | 0.016334 | 0.016334 | 0.0 | 2.84 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.08 Other | | 0.0475 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22868 ave 22868 max 22868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22868 Ave neighs/atom = 197.138 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 : 1673733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673733 -410.27216 -410.27216 197.05747 -133.48901 255.96127 468.70015 -410.27216 0 1673800 -410.27298 -410.27298 -3.447869 -4.9147844 -1.6371665 -3.7916561 -410.27298 0 1673900 -410.27298 -410.27298 1.1501836 0.41000638 0.74227915 2.2982652 -410.27298 0 1674000 -410.27298 -410.27298 0.15060355 0.18660832 0.22474153 0.040460802 -410.27298 0 1674095 -410.27298 -410.27298 0.14317609 0.094404422 0.21157023 0.12355362 -410.27298 0 Loop time of 0.430537 on 1 procs for 362 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 = -410.272164249 -410.272984932 -410.272984932 Force two-norm initial, final = 0.482953 0.000225421 Force max component initial, final = 0.401236 0.000181124 Final line search alpha, max atom move = 1 0.000181124 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36035 | 0.36035 | 0.36035 | 0.0 | 83.70 Neigh | 0.021123 | 0.021123 | 0.021123 | 0.0 | 4.91 Comm | 0.013187 | 0.013187 | 0.013187 | 0.0 | 3.06 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.09 Other | | 0.03543 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22860 ave 22860 max 22860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22860 Ave neighs/atom = 197.069 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 : 1674095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674095 -410.24919 -410.24919 159.03251 -61.790551 163.89538 374.99271 -410.24919 0 1674100 -410.24948 -410.24948 -145.48539 -39.454829 -193.71409 -203.28724 -410.24948 0 1674200 -410.24964 -410.24964 -5.2034017 -3.1452438 0.83356943 -13.298531 -410.24964 0 1674300 -410.24964 -410.24964 -0.52977053 -0.35706922 -0.45563599 -0.77660639 -410.24964 0 1674400 -410.24964 -410.24964 0.094100797 0.27629041 -0.11251887 0.11853085 -410.24964 0 1674500 -410.24964 -410.24964 0.00019263352 -0.0058567829 0.0049340957 0.0015005877 -410.24964 0 1674600 -410.24964 -410.24964 -5.5607963e-06 -4.2634435e-05 -9.4030377e-05 0.00011998242 -410.24964 0 1674700 -410.24964 -410.24964 -2.1962599e-07 -2.0201555e-07 -2.4037871e-07 -2.1648371e-07 -410.24964 0 1674725 -410.24964 -410.24964 1.7012663e-08 -8.6004382e-08 1.3416494e-07 2.8774343e-09 -410.24964 0 Loop time of 0.709712 on 1 procs for 630 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.249190004 -410.249644324 -410.249644324 Force two-norm initial, final = 0.362042 1.37581e-10 Force max component initial, final = 0.321066 1.1488e-10 Final line search alpha, max atom move = 1 1.1488e-10 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61064 | 0.61064 | 0.61064 | 0.0 | 86.04 Neigh | 0.019504 | 0.019504 | 0.019504 | 0.0 | 2.75 Comm | 0.019951 | 0.019951 | 0.019951 | 0.0 | 2.81 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.03 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.09 Other | | 0.05883 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22848 ave 22848 max 22848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22848 Ave neighs/atom = 196.966 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 : 1674725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674725 -410.23766 -410.23766 127.1965 20.073144 106.66361 254.85275 -410.23766 0 1674800 -410.23783 -410.23783 0.43463574 -0.53976061 2.0453871 -0.20171928 -410.23783 0 1674900 -410.23784 -410.23784 0.1454762 0.052896269 0.075097652 0.30843468 -410.23784 0 1675000 -410.23784 -410.23784 -0.02241615 -0.008232112 -0.0035340775 -0.055482261 -410.23784 0 1675100 -410.23784 -410.23784 0.007748136 0.0050986022 0.0060074887 0.012138317 -410.23784 0 1675200 -410.23784 -410.23784 -6.7149201e-08 -1.4076789e-06 2.4058125e-07 9.6565007e-07 -410.23784 0 1675300 -410.23784 -410.23784 4.3884996e-08 1.8379275e-08 5.6763187e-09 1.0759939e-07 -410.23784 0 1675400 -410.23784 -410.23784 5.5096354e-08 4.1367462e-08 6.2500582e-08 6.1421018e-08 -410.23784 0 1675500 -410.23784 -410.23784 -1.1304795e-08 -1.0254381e-08 -1.2561725e-08 -1.109828e-08 -410.23784 0 1675563 -410.23784 -410.23784 1.7305546e-09 2.7816824e-09 2.7538285e-09 -3.4384724e-10 -410.23784 0 Loop time of 0.950807 on 1 procs for 838 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.237661562 -410.237836072 -410.237836072 Force two-norm initial, final = 0.240764 3.64192e-12 Force max component initial, final = 0.218231 2.38223e-12 Final line search alpha, max atom move = 1 2.38223e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82565 | 0.82565 | 0.82565 | 0.0 | 86.84 Neigh | 0.017493 | 0.017493 | 0.017493 | 0.0 | 1.84 Comm | 0.026536 | 0.026536 | 0.026536 | 0.0 | 2.79 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.09 Other | | 0.08013 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22848 ave 22848 max 22848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22848 Ave neighs/atom = 196.966 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 : 1675563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675563 -410.2375 -410.2375 72.691518 92.433711 41.554085 84.086759 -410.2375 0 1675600 -410.23753 -410.23753 -1.3022628 -0.59110729 -1.6188268 -1.6968542 -410.23753 0 1675700 -410.23753 -410.23753 4.5701947 3.8486697 2.7581297 7.1037847 -410.23753 0 1675800 -410.23753 -410.23753 -0.049359365 0.28897243 -0.37710389 -0.059946635 -410.23753 0 1675900 -410.23753 -410.23753 0.009668921 -0.0097125902 -0.010942724 0.049662078 -410.23753 0 1676000 -410.23753 -410.23753 -0.00050528344 -0.0019584838 0.0017704172 -0.0013277837 -410.23753 0 1676032 -410.23753 -410.23753 -0.000108245 0.00038211439 -0.00040605761 -0.00030079177 -410.23753 0 Loop time of 0.524321 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 = -410.237498559 -410.23752893 -410.23752893 Force two-norm initial, final = 0.11379 6.82198e-07 Force max component initial, final = 0.0791593 3.47766e-07 Final line search alpha, max atom move = 1 3.47766e-07 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45846 | 0.45846 | 0.45846 | 0.0 | 87.44 Neigh | 0.0068178 | 0.0068178 | 0.0068178 | 0.0 | 1.30 Comm | 0.014462 | 0.014462 | 0.014462 | 0.0 | 2.76 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.09 Other | | 0.04402 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22848 ave 22848 max 22848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22848 Ave neighs/atom = 196.966 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1676032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676032 -410.24833 -410.24833 29.732762 172.86875 -15.97151 -67.698955 -410.24833 0 1676100 -410.2484 -410.2484 0.4824451 -2.8787187 4.0786174 0.24743659 -410.2484 0 1676200 -410.2484 -410.2484 0.10831397 0.28319702 0.22268059 -0.18093571 -410.2484 0 1676300 -410.2484 -410.2484 -0.047166081 -0.068526054 -0.064781806 -0.0081903839 -410.2484 0 1676400 -410.2484 -410.2484 -0.042016999 -0.048820942 -0.045791685 -0.03143837 -410.2484 0 1676500 -410.2484 -410.2484 -4.6080374e-05 0.00016698424 -0.00016842417 -0.00013680119 -410.2484 0 1676600 -410.2484 -410.2484 -3.4065958e-06 -8.3968741e-06 -3.8845481e-07 -1.4344584e-06 -410.2484 0 1676666 -410.2484 -410.2484 -1.8560361e-06 4.1828272e-07 -3.2637017e-06 -2.7226893e-06 -410.2484 0 Loop time of 0.705491 on 1 procs for 634 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.248333656 -410.248403707 -410.248403707 Force two-norm initial, final = 0.163332 3.74665e-09 Force max component initial, final = 0.148051 2.79531e-09 Final line search alpha, max atom move = 1 2.79531e-09 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62253 | 0.62253 | 0.62253 | 0.0 | 88.24 Neigh | 0.0039835 | 0.0039835 | 0.0039835 | 0.0 | 0.56 Comm | 0.019022 | 0.019022 | 0.019022 | 0.0 | 2.70 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.09 Other | | 0.05917 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22852 ave 22852 max 22852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22852 Ave neighs/atom = 197 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 : 1676666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676666 -410.27002 -410.27002 -1.1642057 246.32709 -85.70253 -164.11718 -410.27002 0 1676700 -410.27026 -410.27026 6.5382901 0.44914509 7.0757627 12.089962 -410.27026 0 1676800 -410.27028 -410.27028 0.68279247 1.1639337 0.18897023 0.6954735 -410.27028 0 1676900 -410.27028 -410.27028 -0.33604458 -0.2767826 -0.30742314 -0.42392799 -410.27028 0 1677000 -410.27028 -410.27028 0.01812565 0.01851503 0.017436045 0.018425876 -410.27028 0 1677100 -410.27028 -410.27028 -0.026638055 -0.03008381 -0.042280459 -0.007549897 -410.27028 0 1677200 -410.27028 -410.27028 -0.0013970384 -0.0019936453 -0.0023622885 0.00016481854 -410.27028 0 1677300 -410.27028 -410.27028 -3.4073084e-05 3.8910396e-05 -6.0742487e-05 -8.0387161e-05 -410.27028 0 1677390 -410.27028 -410.27028 -1.1485677e-07 7.8380939e-07 2.836967e-06 -3.9653467e-06 -410.27028 0 Loop time of 0.843532 on 1 procs for 724 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.270015664 -410.270275209 -410.270275209 Force two-norm initial, final = 0.271871 1.40077e-08 Force max component initial, final = 0.210967 3.39638e-09 Final line search alpha, max atom move = 1 3.39638e-09 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72308 | 0.72308 | 0.72308 | 0.0 | 85.72 Neigh | 0.025714 | 0.025714 | 0.025714 | 0.0 | 3.05 Comm | 0.023772 | 0.023772 | 0.023772 | 0.0 | 2.82 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.08 Other | | 0.07011 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22868 ave 22868 max 22868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22868 Ave neighs/atom = 197.138 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 : 1677390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677390 -410.3011 -410.3011 -66.309192 262.63456 -191.90666 -269.65548 -410.3011 0 1677400 -410.30159 -410.30159 -52.145449 -45.300536 116.04003 -227.17585 -410.30159 0 1677500 -410.30167 -410.30167 -1.8727051 0.82284703 -2.3500046 -4.0909578 -410.30167 0 1677600 -410.30167 -410.30167 0.79493942 -0.19457698 1.8800709 0.69932429 -410.30167 0 1677700 -410.30167 -410.30167 0.42939811 0.40478832 0.12897577 0.75443025 -410.30167 0 1677800 -410.30167 -410.30167 0.026928162 0.016169952 0.039601769 0.025012765 -410.30167 0 1677900 -410.30167 -410.30167 0.0099538969 0.0040833818 0.013862885 0.011915424 -410.30167 0 1677978 -410.30167 -410.30167 0.0022303753 0.0031091341 0.0009286058 0.0026533861 -410.30167 0 Loop time of 0.650924 on 1 procs for 588 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.301102045 -410.301671669 -410.301671669 Force two-norm initial, final = 0.374075 3.61397e-06 Force max component initial, final = 0.230943 2.66207e-06 Final line search alpha, max atom move = 1 2.66207e-06 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56009 | 0.56009 | 0.56009 | 0.0 | 86.05 Neigh | 0.018005 | 0.018005 | 0.018005 | 0.0 | 2.77 Comm | 0.018367 | 0.018367 | 0.018367 | 0.0 | 2.82 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.09 Other | | 0.05379 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22896 ave 22896 max 22896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22896 Ave neighs/atom = 197.379 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 : 1677978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677978 -410.33778 -410.33778 -98.904388 292.83505 -235.92089 -353.62732 -410.33778 0 1678000 -410.33858 -410.33858 4.5768572 -4.2479217 21.584413 -3.6059196 -410.33858 0 1678100 -410.33864 -410.33864 0.016686914 -2.0318477 0.72579281 1.3561156 -410.33864 0 1678200 -410.33864 -410.33864 0.22347473 -0.063758422 0.15363432 0.58054829 -410.33864 0 1678300 -410.33864 -410.33864 0.085180506 0.14205937 0.12735258 -0.013870434 -410.33864 0 1678400 -410.33864 -410.33864 -0.0017281434 -0.0015445069 -0.0058650014 0.002225078 -410.33864 0 1678500 -410.33864 -410.33864 -9.6133938e-05 0.0014001438 -0.0011179928 -0.00057055277 -410.33864 0 1678600 -410.33864 -410.33864 0.0002863592 0.00035638801 0.00037376836 0.00012892123 -410.33864 0 1678700 -410.33864 -410.33864 5.2963385e-07 4.4746688e-07 6.7380159e-07 4.6763308e-07 -410.33864 0 1678800 -410.33864 -410.33864 3.9777733e-09 -1.7927164e-08 3.1393406e-08 -1.5329216e-09 -410.33864 0 1678900 -410.33864 -410.33864 5.3382249e-10 7.1119986e-10 8.2609645e-09 -7.3706969e-09 -410.33864 0 1678964 -410.33864 -410.33864 -1.8958184e-09 1.3642538e-09 -1.6129343e-09 -5.4387746e-09 -410.33864 0 Loop time of 1.17726 on 1 procs for 986 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.337780217 -410.338636288 -410.338636288 Force two-norm initial, final = 0.456515 5.40251e-12 Force max component initial, final = 0.30284 4.65804e-12 Final line search alpha, max atom move = 1 4.65804e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0186 | 1.0186 | 1.0186 | 0.0 | 86.52 Neigh | 0.024886 | 0.024886 | 0.024886 | 0.0 | 2.11 Comm | 0.033037 | 0.033037 | 0.033037 | 0.0 | 2.81 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.02 Modify | 0.0010993 | 0.0010993 | 0.0010993 | 0.0 | 0.09 Other | | 0.09939 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 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 : 1678964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678964 -410.37588 -410.37588 -114.29626 317.79194 -259.15331 -401.52742 -410.37588 0 1679000 -410.37686 -410.37686 3.8563272 4.6937199 -1.9945534 8.8698151 -410.37686 0 1679100 -410.3769 -410.3769 -1.282603 -1.0877612 -6.2093162 3.4492685 -410.3769 0 1679200 -410.3769 -410.3769 -0.11924566 -0.11373316 -0.23836315 -0.0056406701 -410.3769 0 1679300 -410.3769 -410.3769 -0.0017725438 -0.0060370581 -0.019715984 0.020435411 -410.3769 0 1679400 -410.3769 -410.3769 -0.0012726974 0.00013129541 -0.0022513929 -0.0016979947 -410.3769 0 1679500 -410.3769 -410.3769 -2.8351199e-05 -4.4261352e-05 -0.00015895567 0.00011816343 -410.3769 0 1679600 -410.3769 -410.3769 -4.3531797e-06 3.9306795e-06 -9.8601531e-06 -7.1300655e-06 -410.3769 0 1679700 -410.3769 -410.3769 1.5220686e-08 1.5359911e-07 3.1435708e-07 -4.2229412e-07 -410.3769 0 1679800 -410.3769 -410.3769 3.7581571e-09 2.1602857e-08 -1.5910547e-08 5.5821607e-09 -410.3769 0 1679845 -410.3769 -410.3769 1.3241693e-09 2.4807066e-09 4.075991e-10 1.0842022e-09 -410.3769 0 Loop time of 1.05389 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 = -410.375876964 -410.37690366 -410.37690366 Force two-norm initial, final = 0.506373 5.61784e-12 Force max component initial, final = 0.343832 2.12347e-12 Final line search alpha, max atom move = 1 2.12347e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90564 | 0.90564 | 0.90564 | 0.0 | 85.93 Neigh | 0.028098 | 0.028098 | 0.028098 | 0.0 | 2.67 Comm | 0.029967 | 0.029967 | 0.029967 | 0.0 | 2.84 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00094795 | 0.00094795 | 0.00094795 | 0.0 | 0.09 Other | | 0.08906 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22896 ave 22896 max 22896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22896 Ave neighs/atom = 197.379 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 : 1679845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679845 -410.41162 -410.41162 -113.74407 326.34341 -268.85635 -398.71926 -410.41162 0 1679900 -410.41258 -410.41258 -21.640382 -14.208166 -41.439454 -9.2735245 -410.41258 0 1680000 -410.4126 -410.4126 0.80162552 0.78245169 0.80139658 0.8210283 -410.4126 0 1680100 -410.4126 -410.4126 0.42679649 0.87351389 0.056544303 0.35033128 -410.4126 0 1680200 -410.4126 -410.4126 -0.010000701 -0.026899938 0.076104378 -0.079206544 -410.4126 0 1680300 -410.4126 -410.4126 0.0069063639 0.0034633944 0.0089176573 0.0083380399 -410.4126 0 1680400 -410.4126 -410.4126 3.6486845e-05 3.7686046e-05 7.4936449e-05 -3.1619617e-06 -410.4126 0 1680500 -410.4126 -410.4126 3.3168186e-08 2.4476359e-06 -6.5422935e-07 -1.693902e-06 -410.4126 0 1680600 -410.4126 -410.4126 -2.4815661e-07 -1.208654e-07 1.8717885e-07 -8.1078327e-07 -410.4126 0 1680641 -410.4126 -410.4126 2.2238658e-08 3.4809011e-08 2.3466766e-08 8.4401962e-09 -410.4126 0 Loop time of 0.923645 on 1 procs for 796 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.411622576 -410.412597303 -410.412597303 Force two-norm initial, final = 0.511067 3.68484e-11 Force max component initial, final = 0.341395 2.9793e-11 Final line search alpha, max atom move = 1 2.9793e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79837 | 0.79837 | 0.79837 | 0.0 | 86.44 Neigh | 0.02168 | 0.02168 | 0.02168 | 0.0 | 2.35 Comm | 0.025924 | 0.025924 | 0.025924 | 0.0 | 2.81 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.02 Modify | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 0.09 Other | | 0.07666 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22884 ave 22884 max 22884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22884 Ave neighs/atom = 197.276 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 : 1680641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680641 -410.44025 -410.44025 -80.875148 346.92413 -272.14565 -317.40393 -410.44025 0 1680700 -410.4409 -410.4409 12.789357 29.308107 -6.0915165 15.15148 -410.4409 0 1680800 -410.44091 -410.44091 -0.08931752 -0.24937324 0.036017408 -0.054596733 -410.44091 0 1680900 -410.44091 -410.44091 0.102432 0.10270332 -0.26820882 0.4728015 -410.44091 0 1681000 -410.44091 -410.44091 -0.0019668231 -0.010648573 -0.004018342 0.0087664458 -410.44091 0 1681100 -410.44091 -410.44091 -4.6504739e-05 5.833602e-05 -0.00011147587 -8.637437e-05 -410.44091 0 1681200 -410.44091 -410.44091 -1.7589447e-05 1.1927962e-05 -3.5954543e-05 -2.8741759e-05 -410.44091 0 1681300 -410.44091 -410.44091 -8.6465757e-06 -1.3310103e-05 -1.5485538e-05 2.8559139e-06 -410.44091 0 1681400 -410.44091 -410.44091 5.6257229e-09 3.5103297e-08 -2.8035721e-08 9.8095927e-09 -410.44091 0 1681500 -410.44091 -410.44091 -3.7623035e-08 1.7747139e-08 -6.49185e-08 -6.5697743e-08 -410.44091 0 1681584 -410.44091 -410.44091 -2.8788646e-10 3.0204623e-10 -1.1027861e-09 -6.2919522e-11 -410.44091 0 Loop time of 1.07368 on 1 procs for 943 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.440245817 -410.440908885 -410.440908885 Force two-norm initial, final = 0.474394 1.49236e-12 Force max component initial, final = 0.29702 9.44303e-13 Final line search alpha, max atom move = 1 9.44303e-13 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92929 | 0.92929 | 0.92929 | 0.0 | 86.55 Neigh | 0.023482 | 0.023482 | 0.023482 | 0.0 | 2.19 Comm | 0.03006 | 0.03006 | 0.03006 | 0.0 | 2.80 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.09 Other | | 0.08971 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22677 ave 22677 max 22677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22677 Ave neighs/atom = 195.491 Neighbor list builds = 49 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 : 1681584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681584 -410.45601 -410.45601 -67.763626 293.14024 -307.95117 -188.47996 -410.45601 0 1681600 -410.45627 -410.45627 -18.049943 -5.6675086 -29.331958 -19.150362 -410.45627 0 1681700 -410.45629 -410.45629 3.0501156 1.8640678 5.3357502 1.9505288 -410.45629 0 1681800 -410.45629 -410.45629 0.082854381 -0.0096311423 0.2529585 0.0052357909 -410.45629 0 1681900 -410.45629 -410.45629 0.12646379 -0.12628155 0.17712383 0.32854909 -410.45629 0 1682000 -410.45629 -410.45629 0.0088484758 0.00022506906 -0.00057848366 0.026898842 -410.45629 0 1682100 -410.45629 -410.45629 0.00091599057 -0.0031826653 0.0021677942 0.0037628427 -410.45629 0 1682200 -410.45629 -410.45629 0.0012677254 0.008787926 -0.0086516923 0.0036669425 -410.45629 0 1682229 -410.45629 -410.45629 -0.0012323853 -0.0023131003 -0.00030488907 -0.0010791665 -410.45629 0 Loop time of 0.751599 on 1 procs for 645 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.456013459 -410.456289844 -410.456289844 Force two-norm initial, final = 0.40192 3.06209e-06 Force max component initial, final = 0.263636 1.97956e-06 Final line search alpha, max atom move = 1 1.97956e-06 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66009 | 0.66009 | 0.66009 | 0.0 | 87.83 Neigh | 0.0060313 | 0.0060313 | 0.0060313 | 0.0 | 0.80 Comm | 0.020562 | 0.020562 | 0.020562 | 0.0 | 2.74 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.09 Other | | 0.0641 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22680 ave 22680 max 22680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22680 Ave neighs/atom = 195.517 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 : 1682229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682229 -410.45413 -410.45413 -9.9382761 280.67882 -325.03168 14.538029 -410.45413 0 1682300 -410.45423 -410.45423 -7.1236796 -3.9328374 -8.9431648 -8.4950365 -410.45423 0 1682400 -410.45423 -410.45423 -0.83803311 -3.1321607 0.11684598 0.50121543 -410.45423 0 1682500 -410.45423 -410.45423 -0.36960073 -1.0331935 -0.30449358 0.22888493 -410.45423 0 1682600 -410.45423 -410.45423 0.052920691 0.049579618 -0.050383375 0.15956583 -410.45423 0 1682666 -410.45423 -410.45423 0.02307877 0.011649858 0.0095715079 0.048014944 -410.45423 0 Loop time of 0.494455 on 1 procs for 437 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.454129365 -410.454227945 -410.454227945 Force two-norm initial, final = 0.368452 5.75975e-05 Force max component initial, final = 0.278243 4.11019e-05 Final line search alpha, max atom move = 1 4.11019e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43067 | 0.43067 | 0.43067 | 0.0 | 87.10 Neigh | 0.0088804 | 0.0088804 | 0.0088804 | 0.0 | 1.80 Comm | 0.013516 | 0.013516 | 0.013516 | 0.0 | 2.73 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.02 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.09 Other | | 0.04087 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22672 ave 22672 max 22672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22672 Ave neighs/atom = 195.448 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 : 1682666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682666 -410.43042 -410.43042 83.105696 265.71745 -290.77349 274.37313 -410.43042 0 1682700 -410.43084 -410.43084 27.574945 -1.3802837 10.365648 73.739471 -410.43084 0 1682800 -410.43089 -410.43089 5.3498057 2.787348 -0.90329522 14.165364 -410.43089 0 1682900 -410.4309 -410.4309 3.9509188 2.7122521 1.630582 7.5099223 -410.4309 0 1683000 -410.4309 -410.4309 0.93640085 0.59976054 0.25884548 1.9505965 -410.4309 0 1683100 -410.4309 -410.4309 -1.6680707 -2.1790251 -3.3879425 0.56275563 -410.4309 0 1683200 -410.4309 -410.4309 -0.40391163 -0.49126511 -0.72595797 0.0054881879 -410.4309 0 1683300 -410.4309 -410.4309 -0.40861745 -0.49845958 -0.73796664 0.010573877 -410.4309 0 1683400 -410.4309 -410.4309 0.8614178 1.1014281 1.6869491 -0.20412379 -410.4309 0 1683500 -410.4309 -410.4309 0.17081646 0.22142034 0.34229171 -0.05126266 -410.4309 0 1683600 -410.4309 -410.4309 -0.25338833 -0.19087135 -0.14402742 -0.42526623 -410.4309 0 1683700 -410.4309 -410.4309 0.01817189 0.0094420178 0.032616828 0.012456825 -410.4309 0 1683800 -410.4309 -410.4309 -0.0028526323 -0.0026836609 -0.0053021858 -0.00057205028 -410.4309 0 1683900 -410.4309 -410.4309 -0.0017655192 -0.002175275 -0.0025234648 -0.00059781786 -410.4309 0 1684000 -410.4309 -410.4309 -4.4477808e-05 -3.9131549e-05 -0.00011831371 2.4011832e-05 -410.4309 0 1684100 -410.4309 -410.4309 -1.7753964e-07 -6.5897384e-07 -2.522366e-06 2.6487209e-06 -410.4309 0 1684200 -410.4309 -410.4309 -3.4298078e-09 9.4607661e-09 -6.1835321e-09 -1.3566657e-08 -410.4309 0 1684300 -410.4309 -410.4309 1.6524503e-08 -8.5495762e-09 3.8542843e-08 1.9580244e-08 -410.4309 0 1684400 -410.4309 -410.4309 -1.7698623e-09 -4.7130525e-09 2.1217554e-09 -2.7182899e-09 -410.4309 0 1684452 -410.4309 -410.4309 -9.1582272e-09 -1.0849011e-08 -7.2420026e-09 -9.3836685e-09 -410.4309 0 Loop time of 2.09579 on 1 procs for 1786 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.430420254 -410.430898649 -410.430898649 Force two-norm initial, final = 0.419223 1.38108e-11 Force max component initial, final = 0.248912 9.28635e-12 Final line search alpha, max atom move = 1 9.28635e-12 Iterations, force evaluations = 1786 3572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7765 | 1.7765 | 1.7765 | 0.0 | 84.77 Neigh | 0.086269 | 0.086269 | 0.086269 | 0.0 | 4.12 Comm | 0.060232 | 0.060232 | 0.060232 | 0.0 | 2.87 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.02 Modify | 0.0018055 | 0.0018055 | 0.0018055 | 0.0 | 0.09 Other | | 0.1706 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22696 ave 22696 max 22696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22696 Ave neighs/atom = 195.655 Neighbor list builds = 166 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 : 1684452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684452 -410.38338 -410.38338 163.65671 195.58603 -234.75939 530.14349 -410.38338 0 1684500 -410.3849 -410.3849 2.9904687 2.1231928 3.9633631 2.8848503 -410.3849 0 1684600 -410.38494 -410.38494 -0.079143869 -0.28581342 0.23977881 -0.191397 -410.38494 0 1684700 -410.38494 -410.38494 -0.75575994 -2.6046589 1.6343707 -1.2969916 -410.38494 0 1684800 -410.38494 -410.38494 1.6884856 2.4228672 0.72531901 1.9172706 -410.38494 0 1684900 -410.38494 -410.38494 -0.074072855 -0.14417874 0.0057172391 -0.083757063 -410.38494 0 1685000 -410.38494 -410.38494 -0.022977341 -0.055640802 0.0013356349 -0.014626856 -410.38494 0 1685100 -410.38494 -410.38494 0.086195509 0.046647638 0.10453193 0.10740696 -410.38494 0 1685200 -410.38494 -410.38494 0.0016590239 0.0023041686 0.0064405759 -0.0037676728 -410.38494 0 1685300 -410.38494 -410.38494 3.3421636e-06 -4.2509778e-06 5.0563219e-05 -3.628575e-05 -410.38494 0 1685400 -410.38494 -410.38494 3.1037037e-07 1.2138015e-06 9.1808247e-07 -1.2007728e-06 -410.38494 0 1685436 -410.38494 -410.38494 5.3708736e-07 6.4402004e-07 -1.1302683e-06 2.0975103e-06 -410.38494 0 Loop time of 1.12789 on 1 procs for 984 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.383376063 -410.384941274 -410.384941274 Force two-norm initial, final = 0.547349 3.63865e-09 Force max component initial, final = 0.45386 1.7955e-09 Final line search alpha, max atom move = 1 1.7955e-09 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98113 | 0.98113 | 0.98113 | 0.0 | 86.99 Neigh | 0.018751 | 0.018751 | 0.018751 | 0.0 | 1.66 Comm | 0.031259 | 0.031259 | 0.031259 | 0.0 | 2.77 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.09 Other | | 0.09554 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 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 : 1685436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685436 -410.31567 -410.31567 220.10891 101.61749 -184.09197 742.8012 -410.31567 0 1685500 -410.31869 -410.31869 7.6776983 -11.126366 -6.4086042 40.568065 -410.31869 0 1685600 -410.31873 -410.31873 4.4030591 1.4690293 0.10713011 11.633018 -410.31873 0 1685700 -410.31874 -410.31874 2.013501 1.881018 0.32766987 3.8318152 -410.31874 0 1685800 -410.31874 -410.31874 0.077729392 -0.12140749 -0.0064654078 0.36106107 -410.31874 0 1685873 -410.31874 -410.31874 -0.12007188 -0.1128135 -0.14007755 -0.1073246 -410.31874 0 Loop time of 0.599988 on 1 procs for 437 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.315665441 -410.318737475 -410.318737475 Force two-norm initial, final = 0.698722 0.000230481 Force max component initial, final = 0.635996 0.000119972 Final line search alpha, max atom move = 1 0.000119972 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43638 | 0.43638 | 0.43638 | 0.0 | 72.73 Neigh | 0.1004 | 0.1004 | 0.1004 | 0.0 | 16.73 Comm | 0.020525 | 0.020525 | 0.020525 | 0.0 | 3.42 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.07 Other | | 0.04215 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 Neighbor list builds = 192 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 : 1685873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685873 -410.2339 -410.2339 243.61565 -5.5787022 -184.23604 920.66169 -410.2339 0 1685900 -410.23827 -410.23827 53.090415 83.395474 -54.771105 130.64687 -410.23827 0 1686000 -410.23848 -410.23848 -1.9252696 -2.7131737 3.2195586 -6.2821936 -410.23848 0 1686100 -410.23848 -410.23848 -0.056612562 -0.7399919 1.0760865 -0.50593233 -410.23848 0 1686200 -410.23848 -410.23848 -0.69951513 -1.5399099 -0.21347394 -0.34516158 -410.23848 0 1686300 -410.23848 -410.23848 -0.014129884 0.0099923167 0.022709203 -0.075091171 -410.23848 0 1686400 -410.23848 -410.23848 0.0033437707 0.014930402 -0.011237955 0.0063388644 -410.23848 0 1686471 -410.23848 -410.23848 -0.011948171 -0.051894297 -0.0033409301 0.019390715 -410.23848 0 Loop time of 0.691518 on 1 procs for 598 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.233903745 -410.238478081 -410.238478081 Force two-norm initial, final = 0.850354 4.92759e-05 Force max component initial, final = 0.788418 4.44539e-05 Final line search alpha, max atom move = 1 4.44539e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59361 | 0.59361 | 0.59361 | 0.0 | 85.84 Neigh | 0.02005 | 0.02005 | 0.02005 | 0.0 | 2.90 Comm | 0.019973 | 0.019973 | 0.019973 | 0.0 | 2.89 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.08 Other | | 0.0572 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1686471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686471 -410.14597 -410.14597 230.17223 -180.16358 -166.2984 1036.9787 -410.14597 0 1686500 -410.15123 -410.15123 -7.879461 -54.419249 86.432555 -55.651688 -410.15123 0 1686600 -410.1515 -410.1515 -0.30864999 -0.13003133 -0.25605824 -0.53986041 -410.1515 0 1686700 -410.1515 -410.1515 -3.6123125 -5.8566535 -4.9825165 0.0022326521 -410.1515 0 1686800 -410.1515 -410.1515 0.0045051437 -0.0043427091 -0.0068445083 0.024702649 -410.1515 0 1686900 -410.1515 -410.1515 0.078217259 0.08066183 0.07200361 0.081986337 -410.1515 0 1686902 -410.1515 -410.1515 -0.011663047 -0.0083373328 -0.0072880384 -0.019363769 -410.1515 0 Loop time of 0.531397 on 1 procs for 431 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.145970706 -410.151500142 -410.151500142 Force two-norm initial, final = 0.962129 2.37592e-05 Force max component initial, final = 0.888229 1.65825e-05 Final line search alpha, max atom move = 1 1.65825e-05 Iterations, force evaluations = 431 861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4305 | 0.4305 | 0.4305 | 0.0 | 81.01 Neigh | 0.042152 | 0.042152 | 0.042152 | 0.0 | 7.93 Comm | 0.016311 | 0.016311 | 0.016311 | 0.0 | 3.07 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.08 Other | | 0.0419 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22784 ave 22784 max 22784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22784 Ave neighs/atom = 196.414 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 : 1686902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686902 -410.05691 -410.05691 215.77731 -286.51315 -143.82316 1077.6682 -410.05691 0 1687000 -410.06263 -410.06263 73.097641 114.36931 40.239761 64.683854 -410.06263 0 1687100 -410.06265 -410.06265 0.22328828 -0.68195219 1.0585093 0.29330777 -410.06265 0 1687200 -410.06265 -410.06265 -0.1242201 -0.17705948 -0.072838541 -0.12276228 -410.06265 0 1687256 -410.06265 -410.06265 -0.0059643965 -0.016161076 0.0015898789 -0.0033219925 -410.06265 0 Loop time of 0.447274 on 1 procs for 354 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 = -410.056913765 -410.062648072 -410.062648072 Force two-norm initial, final = 1.0129 3.10475e-05 Force max component initial, final = 0.923305 1.38527e-05 Final line search alpha, max atom move = 1 1.38527e-05 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36011 | 0.36011 | 0.36011 | 0.0 | 80.51 Neigh | 0.03764 | 0.03764 | 0.03764 | 0.0 | 8.42 Comm | 0.013869 | 0.013869 | 0.013869 | 0.0 | 3.10 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.09 Other | | 0.0352 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22756 ave 22756 max 22756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22756 Ave neighs/atom = 196.172 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 : 1687256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687256 -409.96933 -409.96933 170.58956 -385.13833 -144.16181 1041.0688 -409.96933 0 1687300 -409.97441 -409.97441 9.5720194 12.504534 4.0007501 12.210774 -409.97441 0 1687400 -409.9746 -409.9746 -3.2197387 -8.3918176 1.0903388 -2.3577374 -409.9746 0 1687500 -409.9746 -409.9746 -0.63803136 -0.77636026 -0.6231001 -0.51463371 -409.9746 0 1687600 -409.9746 -409.9746 -0.0019090706 -0.0036535668 -0.0019746294 -9.9015495e-05 -409.9746 0 1687677 -409.9746 -409.9746 0.0026902482 0.0035038251 0.0021051383 0.002461781 -409.9746 0 Loop time of 0.50412 on 1 procs for 421 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.969329458 -409.974596762 -409.974596762 Force two-norm initial, final = 1.00608 4.12171e-06 Force max component initial, final = 0.892145 3.00402e-06 Final line search alpha, max atom move = 1 3.00402e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41948 | 0.41948 | 0.41948 | 0.0 | 83.21 Neigh | 0.028879 | 0.028879 | 0.028879 | 0.0 | 5.73 Comm | 0.014816 | 0.014816 | 0.014816 | 0.0 | 2.94 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.09 Other | | 0.04043 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22768 ave 22768 max 22768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22768 Ave neighs/atom = 196.276 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 : 1687677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687677 -409.88653 -409.88653 130.34112 -437.65668 -142.89881 971.57886 -409.88653 0 1687700 -409.89079 -409.89079 18.50977 -18.052205 -25.200676 98.782192 -409.89079 0 1687800 -409.89107 -409.89107 -7.4660568 -3.1443892 -6.2197652 -13.034016 -409.89107 0 1687900 -409.89107 -409.89107 -1.3313821 -1.5117639 -1.120049 -1.3623333 -409.89107 0 1688000 -409.89107 -409.89107 0.051729928 0.090284892 0.003655417 0.061249474 -409.89107 0 1688100 -409.89107 -409.89107 -0.0016302015 -0.0090983085 -0.010060108 0.014267812 -409.89107 0 1688200 -409.89107 -409.89107 -0.00052744549 -0.0007225612 -0.00017761198 -0.0006821633 -409.89107 0 1688300 -409.89107 -409.89107 -5.120474e-07 3.0545234e-06 1.3949674e-06 -5.985633e-06 -409.89107 0 1688400 -409.89107 -409.89107 -2.0368332e-08 -1.0895404e-08 -3.6360172e-08 -1.3849419e-08 -409.89107 0 1688500 -409.89107 -409.89107 -3.9820914e-09 -2.9358221e-09 -5.1980384e-09 -3.8124138e-09 -409.89107 0 1688600 -409.89107 -409.89107 7.8640147e-10 3.9436666e-10 -8.2685469e-10 2.7916924e-09 -409.89107 0 1688700 -409.89107 -409.89107 -6.3601685e-10 1.9743246e-09 -1.887479e-09 -1.9948962e-09 -409.89107 0 1688725 -409.89107 -409.89107 -2.477236e-09 3.8319206e-10 -1.739317e-09 -6.075583e-09 -409.89107 0 Loop time of 1.20942 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 = -409.88652655 -409.891072334 -409.891072334 Force two-norm initial, final = 0.963832 5.61896e-12 Force max component initial, final = 0.832741 5.20601e-12 Final line search alpha, max atom move = 1 5.20601e-12 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.045 | 1.045 | 1.045 | 0.0 | 86.40 Neigh | 0.029494 | 0.029494 | 0.029494 | 0.0 | 2.44 Comm | 0.033756 | 0.033756 | 0.033756 | 0.0 | 2.79 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.02 Modify | 0.001008 | 0.001008 | 0.001008 | 0.0 | 0.08 Other | | 0.09995 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22996 ave 22996 max 22996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22996 Ave neighs/atom = 198.241 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1688725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688725 -409.81174 -409.81174 106.5516 -412.46625 -131.17403 863.29509 -409.81174 0 1688800 -409.81536 -409.81536 -8.2891526 -4.5095286 -15.769112 -4.5888168 -409.81536 0 1688900 -409.81539 -409.81539 0.012755784 -0.0062789791 1.1022047 -1.0576584 -409.81539 0 1689000 -409.81539 -409.81539 1.9840284 1.4434492 0.97898351 3.5296523 -409.81539 0 1689100 -409.81539 -409.81539 -0.049775762 0.0056904015 -0.0549821 -0.10003559 -409.81539 0 1689200 -409.81539 -409.81539 0.0068860834 0.0041164942 0.0082923304 0.0082494257 -409.81539 0 1689229 -409.81539 -409.81539 -0.015955836 -0.02408674 -0.011296791 -0.012483977 -409.81539 0 Loop time of 0.602217 on 1 procs for 504 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.811744575 -409.815394389 -409.815394389 Force two-norm initial, final = 0.865987 2.52321e-05 Force max component initial, final = 0.740046 2.06562e-05 Final line search alpha, max atom move = 1 2.06562e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51223 | 0.51223 | 0.51223 | 0.0 | 85.06 Neigh | 0.022883 | 0.022883 | 0.022883 | 0.0 | 3.80 Comm | 0.017003 | 0.017003 | 0.017003 | 0.0 | 2.82 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.10 Other | | 0.04942 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22976 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 198.069 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 : 1689229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689229 -409.74696 -409.74696 78.947027 -371.67794 -121.5433 730.06232 -409.74696 0 1689300 -409.74958 -409.74958 16.10574 40.246268 -8.7036841 16.774635 -409.74958 0 1689400 -409.74961 -409.74961 3.2575187 10.078495 -2.7613042 2.4553655 -409.74961 0 1689500 -409.74961 -409.74961 0.040512676 -0.26044972 0.43566494 -0.053677188 -409.74961 0 1689600 -409.74961 -409.74961 -0.0074480552 -0.029516318 -0.015175803 0.022347956 -409.74961 0 1689660 -409.74961 -409.74961 7.792651e-05 -5.336994e-05 0.00013282526 0.00015432421 -409.74961 0 Loop time of 0.522745 on 1 procs for 431 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.746956072 -409.74960974 -409.74960974 Force two-norm initial, final = 0.743069 2.29463e-07 Force max component initial, final = 0.625923 1.32285e-07 Final line search alpha, max atom move = 1 1.32285e-07 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43702 | 0.43702 | 0.43702 | 0.0 | 83.60 Neigh | 0.027162 | 0.027162 | 0.027162 | 0.0 | 5.20 Comm | 0.015379 | 0.015379 | 0.015379 | 0.0 | 2.94 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.08 Other | | 0.04266 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22984 ave 22984 max 22984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22984 Ave neighs/atom = 198.138 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 : 1689660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689660 -409.6933 -409.6933 69.178894 -301.77404 -101.45264 610.76336 -409.6933 0 1689700 -409.69506 -409.69506 5.8100523 7.9014541 11.674493 -2.1457897 -409.69506 0 1689800 -409.69512 -409.69512 0.17972748 0.35621635 0.025260669 0.15770541 -409.69512 0 1689900 -409.69512 -409.69512 -0.045462563 -0.022609183 -0.1816344 0.067855898 -409.69512 0 1690000 -409.69512 -409.69512 -0.08518551 0.064169866 -0.24800352 -0.071722878 -409.69512 0 1690100 -409.69512 -409.69512 -0.11478399 -0.20559561 -0.26360752 0.12485117 -409.69512 0 1690200 -409.69512 -409.69512 -0.00044310392 0.0011681428 -0.0016033569 -0.00089409768 -409.69512 0 1690300 -409.69512 -409.69512 -0.00026313282 -0.00040623229 -0.00029255988 -9.0606283e-05 -409.69512 0 1690400 -409.69512 -409.69512 -2.7873856e-08 -5.6416036e-08 6.8272193e-07 -7.0992746e-07 -409.69512 0 1690500 -409.69512 -409.69512 -1.6467678e-08 1.0163376e-08 -4.3373839e-08 -1.6192572e-08 -409.69512 0 1690547 -409.69512 -409.69512 5.9095393e-10 3.0070157e-09 -6.1124263e-11 -1.1730297e-09 -409.69512 0 Loop time of 1.03257 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 = -409.693296945 -409.695121753 -409.695121753 Force two-norm initial, final = 0.617904 3.48784e-12 Force max component initial, final = 0.523701 2.57907e-12 Final line search alpha, max atom move = 1 2.57907e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88985 | 0.88985 | 0.88985 | 0.0 | 86.18 Neigh | 0.026452 | 0.026452 | 0.026452 | 0.0 | 2.56 Comm | 0.028901 | 0.028901 | 0.028901 | 0.0 | 2.80 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.09 Other | | 0.08627 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22992 ave 22992 max 22992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22992 Ave neighs/atom = 198.207 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1690547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690547 -409.65158 -409.65158 55.874827 -226.89503 -83.625697 478.14521 -409.65158 0 1690600 -409.65268 -409.65268 -5.4333689 -4.0330298 -5.1350865 -7.1319905 -409.65268 0 1690700 -409.65269 -409.65269 -0.08866699 -0.69147811 -0.65583192 1.0813091 -409.65269 0 1690800 -409.65269 -409.65269 -0.32271365 -0.365307 -0.64767202 0.044838073 -409.65269 0 1690900 -409.65269 -409.65269 0.16730717 0.47411114 -0.24453463 0.27234499 -409.65269 0 1691000 -409.65269 -409.65269 -0.0045766168 -0.0016392003 -0.0039890614 -0.0081015886 -409.65269 0 1691059 -409.65269 -409.65269 0.0067580965 0.0080597282 0.011657454 0.00055710705 -409.65269 0 Loop time of 0.615167 on 1 procs for 512 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.651583928 -409.652691158 -409.652691158 Force two-norm initial, final = 0.480752 1.26777e-05 Force max component initial, final = 0.410028 9.99746e-06 Final line search alpha, max atom move = 1 9.99746e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5288 | 0.5288 | 0.5288 | 0.0 | 85.96 Neigh | 0.016636 | 0.016636 | 0.016636 | 0.0 | 2.70 Comm | 0.017317 | 0.017317 | 0.017317 | 0.0 | 2.82 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.08 Other | | 0.0518 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23020 ave 23020 max 23020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23020 Ave neighs/atom = 198.448 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 : 1691059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691059 -409.62225 -409.62225 39.62381 -149.41005 -67.945193 336.22668 -409.62225 0 1691100 -409.62278 -409.62278 -6.6102899 -4.2769062 -0.32345445 -15.230509 -409.62278 0 1691200 -409.6228 -409.6228 -0.92294127 -0.30896957 -0.52004148 -1.9398128 -409.6228 0 1691300 -409.6228 -409.6228 0.80513615 0.15407584 0.96393021 1.2974024 -409.6228 0 1691400 -409.6228 -409.6228 -0.2584974 -0.62483132 -0.92796747 0.77730659 -409.6228 0 1691500 -409.6228 -409.6228 -0.02089757 -0.028831497 -0.0052146263 -0.028646585 -409.6228 0 1691600 -409.6228 -409.6228 -0.004455737 -0.0029460541 -0.0025867466 -0.0078344104 -409.6228 0 1691700 -409.6228 -409.6228 -0.00047083853 -0.0011306453 -0.00077930337 0.00049743312 -409.6228 0 1691800 -409.6228 -409.6228 -7.852755e-08 1.3484359e-06 1.1463136e-06 -2.7303321e-06 -409.6228 0 1691900 -409.6228 -409.6228 3.3203686e-09 -1.5198544e-08 2.2092188e-08 3.0674615e-09 -409.6228 0 1691933 -409.6228 -409.6228 2.4773947e-09 -1.3295034e-10 -5.8790669e-10 8.1530412e-09 -409.6228 0 Loop time of 1.00867 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 = -409.622247671 -409.62279643 -409.62279643 Force two-norm initial, final = 0.335927 7.26042e-12 Force max component initial, final = 0.28835 6.99154e-12 Final line search alpha, max atom move = 1 6.99154e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87417 | 0.87417 | 0.87417 | 0.0 | 86.67 Neigh | 0.020209 | 0.020209 | 0.020209 | 0.0 | 2.00 Comm | 0.028259 | 0.028259 | 0.028259 | 0.0 | 2.80 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Modify | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 0.09 Other | | 0.08493 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23020 ave 23020 max 23020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23020 Ave neighs/atom = 198.448 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 : 1691933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691933 -409.60555 -409.60555 21.906998 -70.280733 -53.709938 189.71167 -409.60555 0 1692000 -409.60573 -409.60573 3.5443889 1.8050754 4.0719972 4.7560942 -409.60573 0 1692100 -409.60573 -409.60573 0.1006184 0.16386416 0.081579412 0.056411634 -409.60573 0 1692200 -409.60573 -409.60573 0.018143117 0.03067076 0.027620882 -0.0038622909 -409.60573 0 1692221 -409.60573 -409.60573 -0.016467609 0.054752503 -0.0061446084 -0.098010723 -409.60573 0 Loop time of 0.327396 on 1 procs for 288 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.605546226 -409.605726553 -409.605726553 Force two-norm initial, final = 0.188353 9.7467e-05 Force max component initial, final = 0.162707 8.40557e-05 Final line search alpha, max atom move = 1 8.40557e-05 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27609 | 0.27609 | 0.27609 | 0.0 | 84.33 Neigh | 0.015054 | 0.015054 | 0.015054 | 0.0 | 4.60 Comm | 0.0096264 | 0.0096264 | 0.0096264 | 0.0 | 2.94 Output | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.02 Modify | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.09 Other | | 0.02628 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23024 ave 23024 max 23024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23024 Ave neighs/atom = 198.483 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 : 1692221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692221 -409.60163 -409.60163 3.9463834 9.8328779 -40.276554 42.282826 -409.60163 0 1692300 -409.60164 -409.60164 0.33862804 0.60052482 0.24522148 0.17013783 -409.60164 0 1692400 -409.60164 -409.60164 0.0041753823 0.011850433 -0.0080567375 0.0087324513 -409.60164 0 1692484 -409.60164 -409.60164 0.0023434907 0.0044303855 0.0011032145 0.0014968721 -409.60164 0 Loop time of 0.278054 on 1 procs for 263 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 = -409.601625252 -409.60164151 -409.60164151 Force two-norm initial, final = 0.0536186 9.46818e-06 Force max component initial, final = 0.0362653 3.79983e-06 Final line search alpha, max atom move = 1 3.79983e-06 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24512 | 0.24512 | 0.24512 | 0.0 | 88.16 Neigh | 0.002115 | 0.002115 | 0.002115 | 0.0 | 0.76 Comm | 0.0075388 | 0.0075388 | 0.0075388 | 0.0 | 2.71 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.02 Modify | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.09 Other | | 0.02299 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23024 ave 23024 max 23024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23024 Ave neighs/atom = 198.483 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1692484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692484 -409.61055 -409.61055 -13.142145 90.189412 -27.086711 -102.52914 -409.61055 0 1692500 -409.6106 -409.6106 12.318433 14.238376 13.05216 9.664762 -409.6106 0 1692600 -409.6106 -409.6106 4.1492343 0.18555915 4.3446455 7.9174983 -409.6106 0 1692700 -409.6106 -409.6106 -0.81538598 -1.2912993 -1.4176386 0.26278001 -409.6106 0 1692800 -409.6106 -409.6106 0.050386459 -0.033447027 -0.0043669124 0.18897332 -409.6106 0 1692900 -409.6106 -409.6106 -0.022940027 -0.035353206 -0.019275962 -0.014190912 -409.6106 0 1693000 -409.6106 -409.6106 -0.00048300895 0.0010676286 0.00016170388 -0.0026783593 -409.6106 0 1693100 -409.6106 -409.6106 -5.3508789e-05 0.00014656093 -6.0053153e-05 -0.00024703415 -409.6106 0 1693123 -409.6106 -409.6106 0.0001047466 0.00012850691 3.3266988e-05 0.00015246591 -409.6106 0 Loop time of 0.745665 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 = -409.610545273 -409.610604556 -409.610604556 Force two-norm initial, final = 0.1235 1.76505e-07 Force max component initial, final = 0.0879382 1.30772e-07 Final line search alpha, max atom move = 1 1.30772e-07 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64091 | 0.64091 | 0.64091 | 0.0 | 85.95 Neigh | 0.020232 | 0.020232 | 0.020232 | 0.0 | 2.71 Comm | 0.021206 | 0.021206 | 0.021206 | 0.0 | 2.84 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.09 Other | | 0.06251 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22992 ave 22992 max 22992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22992 Ave neighs/atom = 198.207 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1693123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693123 -409.63229 -409.63229 -28.389284 170.48087 -13.635089 -242.01364 -409.63229 0 1693200 -409.63259 -409.63259 1.7795803 1.6485128 1.3334617 2.3567663 -409.63259 0 1693300 -409.63259 -409.63259 -0.4666774 -0.42815613 -0.59873213 -0.37314394 -409.63259 0 1693400 -409.63259 -409.63259 0.041560499 0.075872856 0.27347786 -0.22466921 -409.63259 0 1693500 -409.63259 -409.63259 0.0022746943 0.013165222 -0.026485584 0.020144444 -409.63259 0 1693600 -409.63259 -409.63259 6.0251413e-05 0.00014426223 -0.000837966 0.00087445801 -409.63259 0 1693700 -409.63259 -409.63259 2.2963653e-06 1.8930328e-06 8.8652479e-07 4.1095382e-06 -409.63259 0 1693800 -409.63259 -409.63259 1.0051802e-07 1.3412442e-07 5.4205505e-08 1.1322412e-07 -409.63259 0 1693833 -409.63259 -409.63259 -1.0319553e-08 -1.3486361e-08 -3.9092679e-09 -1.3563029e-08 -409.63259 0 Loop time of 0.841926 on 1 procs for 710 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.632287103 -409.632589854 -409.632589854 Force two-norm initial, final = 0.264047 2.59258e-11 Force max component initial, final = 0.207569 1.16334e-11 Final line search alpha, max atom move = 1 1.16334e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72705 | 0.72705 | 0.72705 | 0.0 | 86.36 Neigh | 0.01805 | 0.01805 | 0.01805 | 0.0 | 2.14 Comm | 0.02363 | 0.02363 | 0.02363 | 0.0 | 2.81 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.09 Other | | 0.07225 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22976 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 198.069 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 : 1693833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693833 -409.66674 -409.66674 -40.697253 250.27478 0.63179124 -372.99833 -409.66674 0 1693900 -409.66744 -409.66744 -15.144395 -10.722459 -9.5574942 -25.153232 -409.66744 0 1694000 -409.66746 -409.66746 -3.7456813 0.21252232 0.31768595 -11.767252 -409.66746 0 1694100 -409.66747 -409.66747 -1.6985226 -1.2965577 -1.4844963 -2.3145139 -409.66747 0 1694200 -409.66747 -409.66747 0.49140276 1.0199421 0.071364658 0.38290153 -409.66747 0 1694300 -409.66747 -409.66747 0.4456295 0.26729314 0.35749638 0.71209897 -409.66747 0 1694400 -409.66747 -409.66747 0.10292058 0.082672871 -0.016875552 0.24296443 -409.66747 0 1694500 -409.66747 -409.66747 0.036329887 0.0058688058 0.12080057 -0.017679719 -409.66747 0 1694600 -409.66747 -409.66747 -0.014227183 0.04473061 -0.011259317 -0.076152843 -409.66747 0 1694700 -409.66747 -409.66747 -9.5816782e-05 8.6155961e-05 -0.00037301174 -5.9456977e-07 -409.66747 0 1694800 -409.66747 -409.66747 -6.3333984e-06 -8.5029505e-06 1.0269177e-05 -2.0766422e-05 -409.66747 0 1694900 -409.66747 -409.66747 -4.2454284e-07 -6.6821252e-07 -5.5359193e-07 -5.1824078e-08 -409.66747 0 1694931 -409.66747 -409.66747 -5.1387382e-09 -4.5203461e-09 -7.6073452e-08 6.5177584e-08 -409.66747 0 Loop time of 1.33722 on 1 procs for 1098 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.666735933 -409.66746643 -409.66746643 Force two-norm initial, final = 0.400829 1.13691e-10 Force max component initial, final = 0.319897 6.52432e-11 Final line search alpha, max atom move = 1 6.52432e-11 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0751 | 1.0751 | 1.0751 | 0.0 | 80.40 Neigh | 0.11433 | 0.11433 | 0.11433 | 0.0 | 8.55 Comm | 0.04155 | 0.04155 | 0.04155 | 0.0 | 3.11 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.02 Modify | 0.0010631 | 0.0010631 | 0.0010631 | 0.0 | 0.08 Other | | 0.105 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23581 ave 23581 max 23581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23581 Ave neighs/atom = 203.284 Neighbor list builds = 219 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1694931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694931 -409.71364 -409.71364 -48.849957 329.20842 16.312863 -492.07116 -409.71364 0 1695000 -409.71494 -409.71494 1.9702216 1.7690797 5.0326358 -0.89105055 -409.71494 0 1695100 -409.71496 -409.71496 0.71482727 0.76255748 2.0857127 -0.70378835 -409.71496 0 1695200 -409.71496 -409.71496 0.30092405 -0.21670578 -0.29754577 1.4170237 -409.71496 0 1695300 -409.71496 -409.71496 -0.10625264 1.2128055 1.0470498 -2.5786132 -409.71496 0 1695400 -409.71496 -409.71496 -0.008170768 0.028354893 -0.025240715 -0.027626482 -409.71496 0 1695500 -409.71496 -409.71496 0.0016091183 0.00090988241 0.0010383832 0.0028790891 -409.71496 0 1695600 -409.71496 -409.71496 -0.0002355817 -2.5386772e-05 -0.00045099873 -0.00023035959 -409.71496 0 1695700 -409.71496 -409.71496 -1.4666034e-06 -1.0652374e-06 -1.6979875e-06 -1.6365855e-06 -409.71496 0 1695800 -409.71496 -409.71496 -4.3230278e-08 -1.1620253e-07 -4.3374355e-08 2.9886047e-08 -409.71496 0 1695900 -409.71496 -409.71496 -1.1398881e-08 -5.8595797e-09 -2.1468242e-08 -6.8688197e-09 -409.71496 0 1695961 -409.71496 -409.71496 -1.2724043e-09 -1.484486e-09 -1.5247286e-09 -8.0799817e-10 -409.71496 0 Loop time of 1.19631 on 1 procs for 1030 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.713642148 -409.714956676 -409.714956676 Force two-norm initial, final = 0.528936 2.38791e-12 Force max component initial, final = 0.421991 1.30756e-12 Final line search alpha, max atom move = 1 1.30756e-12 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0274 | 1.0274 | 1.0274 | 0.0 | 85.88 Neigh | 0.033245 | 0.033245 | 0.033245 | 0.0 | 2.78 Comm | 0.033887 | 0.033887 | 0.033887 | 0.0 | 2.83 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.02 Modify | 0.00109 | 0.00109 | 0.00109 | 0.0 | 0.09 Other | | 0.1005 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22992 ave 22992 max 22992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22992 Ave neighs/atom = 198.207 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 : 1695961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695961 -409.77256 -409.77256 -50.948682 407.51795 34.178708 -594.54271 -409.77256 0 1696000 -409.77449 -409.77449 -11.065256 -25.930501 4.2227962 -11.488063 -409.77449 0 1696100 -409.77456 -409.77456 0.073722392 -1.4289279 -1.3659916 3.0160868 -409.77456 0 1696200 -409.77456 -409.77456 1.1785229 1.3771801 0.74647903 1.4119094 -409.77456 0 1696300 -409.77456 -409.77456 0.28687707 0.67397387 0.71965964 -0.5330023 -409.77456 0 1696400 -409.77456 -409.77456 0.013096188 -0.0049669936 0.048160152 -0.0039045944 -409.77456 0 1696500 -409.77456 -409.77456 0.0054359131 -0.00033184525 -0.0011461597 0.017785744 -409.77456 0 1696600 -409.77456 -409.77456 0.00044141806 0.001096433 0.00040916254 -0.00018134139 -409.77456 0 1696700 -409.77456 -409.77456 0.0046498881 0.0056350354 0.0032750406 0.0050395884 -409.77456 0 1696779 -409.77456 -409.77456 1.4844882e-07 1.7960537e-07 4.1323423e-07 -1.4749315e-07 -409.77456 0 Loop time of 0.973613 on 1 procs for 818 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.772556436 -409.774562269 -409.774562269 Force two-norm initial, final = 0.644793 5.9614e-10 Force max component initial, final = 0.509826 3.54346e-10 Final line search alpha, max atom move = 1 3.54346e-10 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8357 | 0.8357 | 0.8357 | 0.0 | 85.83 Neigh | 0.026442 | 0.026442 | 0.026442 | 0.0 | 2.72 Comm | 0.027638 | 0.027638 | 0.027638 | 0.0 | 2.84 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.09 Other | | 0.08277 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22984 ave 22984 max 22984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22984 Ave neighs/atom = 198.138 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 : 1696779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696779 -409.84236 -409.84236 -82.915207 432.89925 48.386878 -730.03174 -409.84236 0 1696800 -409.84504 -409.84504 25.117861 -43.451457 44.605735 74.199304 -409.84504 0 1696900 -409.84525 -409.84525 27.257933 33.203053 40.027134 8.5436132 -409.84525 0 1697000 -409.84527 -409.84527 3.1176046 5.2160937 5.7163638 -1.5796438 -409.84527 0 1697100 -409.84527 -409.84527 3.9992069 3.1549254 3.0809625 5.7617328 -409.84527 0 1697200 -409.84527 -409.84527 0.07399813 0.071859202 0.091050635 0.059084554 -409.84527 0 1697300 -409.84527 -409.84527 0.13773586 0.1658927 0.056494391 0.19082049 -409.84527 0 1697400 -409.84527 -409.84527 1.0515736e-05 -2.1118819e-05 9.1378448e-05 -3.8712423e-05 -409.84527 0 1697500 -409.84527 -409.84527 -3.2880341e-08 2.4159645e-06 -3.4863971e-06 9.717916e-07 -409.84527 0 1697600 -409.84527 -409.84527 -4.6042546e-08 -1.2481875e-08 -6.5401905e-08 -6.0243858e-08 -409.84527 0 1697671 -409.84527 -409.84527 2.8240311e-10 -5.7216379e-09 1.8020132e-09 4.7668341e-09 -409.84527 0 Loop time of 1.10528 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 = -409.842361311 -409.845274674 -409.845274674 Force two-norm initial, final = 0.759712 6.80833e-12 Force max component initial, final = 0.625947 4.9038e-12 Final line search alpha, max atom move = 1 4.9038e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85531 | 0.85531 | 0.85531 | 0.0 | 77.38 Neigh | 0.12917 | 0.12917 | 0.12917 | 0.0 | 11.69 Comm | 0.035775 | 0.035775 | 0.035775 | 0.0 | 3.24 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.02 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.08 Other | | 0.08396 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22792 ave 22792 max 22792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22792 Ave neighs/atom = 196.483 Neighbor list builds = 254 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1697671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697671 -409.92144 -409.92144 -105.94364 453.90575 66.469229 -838.20589 -409.92144 0 1697700 -409.92503 -409.92503 10.749313 5.013112 22.052103 5.1827229 -409.92503 0 1697800 -409.92523 -409.92523 -0.67869135 -3.598184 1.0345862 0.5275238 -409.92523 0 1697900 -409.92524 -409.92524 -0.4747037 -0.45567399 -0.59902854 -0.36940856 -409.92524 0 1697962 -409.92524 -409.92524 0.038826512 0.017241438 0.036092058 0.063146042 -409.92524 0 Loop time of 0.349717 on 1 procs for 291 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.921437973 -409.925237136 -409.925237136 Force two-norm initial, final = 0.853963 7.1017e-05 Force max component initial, final = 0.718605 5.41491e-05 Final line search alpha, max atom move = 1 5.41491e-05 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27676 | 0.27676 | 0.27676 | 0.0 | 79.14 Neigh | 0.034602 | 0.034602 | 0.034602 | 0.0 | 9.89 Comm | 0.01105 | 0.01105 | 0.01105 | 0.0 | 3.16 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.08 Other | | 0.02698 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22777 ave 22777 max 22777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22777 Ave neighs/atom = 196.353 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 : 1697962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697962 -410.00719 -410.00719 -176.64286 372.97587 79.064169 -981.96862 -410.00719 0 1698000 -410.01188 -410.01188 -7.1162922 -27.796644 14.032786 -7.5850186 -410.01188 0 1698100 -410.01205 -410.01205 1.2231796 -0.34490983 -0.20495519 4.2194038 -410.01205 0 1698200 -410.01205 -410.01205 -2.9660105 -7.8302342 0.31802959 -1.3858268 -410.01205 0 1698300 -410.01205 -410.01205 -0.60569841 -0.72505286 -0.72661851 -0.36542386 -410.01205 0 1698400 -410.01205 -410.01205 -0.077953827 -0.046148833 0.0022373554 -0.18995 -410.01205 0 1698500 -410.01205 -410.01205 0.0095719348 -0.039465416 0.034401298 0.033779922 -410.01205 0 1698600 -410.01205 -410.01205 0.00029131887 -0.001046536 0.0092286624 -0.0073081698 -410.01205 0 1698700 -410.01205 -410.01205 1.0142189e-05 1.5587609e-05 9.5968646e-06 5.242092e-06 -410.01205 0 1698784 -410.01205 -410.01205 2.1225435e-08 1.2188451e-07 -5.2542343e-08 -5.665857e-09 -410.01205 0 Loop time of 0.938503 on 1 procs for 822 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.007194925 -410.01205291 -410.01205291 Force two-norm initial, final = 0.941544 1.64115e-10 Force max component initial, final = 0.841727 1.04425e-10 Final line search alpha, max atom move = 1 1.04425e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79981 | 0.79981 | 0.79981 | 0.0 | 85.22 Neigh | 0.032065 | 0.032065 | 0.032065 | 0.0 | 3.42 Comm | 0.026957 | 0.026957 | 0.026957 | 0.0 | 2.87 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.08 Other | | 0.07873 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22777 ave 22777 max 22777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22777 Ave neighs/atom = 196.353 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 : 1698784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698784 -410.09705 -410.09705 -269.56986 216.42315 83.07217 -1108.2049 -410.09705 0 1698800 -410.10228 -410.10228 -57.754798 -73.946054 -47.483252 -51.835086 -410.10228 0 1698900 -410.10294 -410.10294 -8.4088656 -12.508929 1.3899433 -14.107611 -410.10294 0 1699000 -410.10296 -410.10296 -0.37196924 -0.3306838 -0.28309611 -0.50212781 -410.10296 0 1699100 -410.10296 -410.10296 0.18899012 0.45756701 0.048111548 0.061291801 -410.10296 0 1699200 -410.10296 -410.10296 0.27146438 0.38754267 -0.034388798 0.46123928 -410.10296 0 1699275 -410.10296 -410.10296 -0.0016052822 0.0041479375 -0.0086076891 -0.000356095 -410.10296 0 Loop time of 0.638887 on 1 procs for 491 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.097052396 -410.102957759 -410.102957759 Force two-norm initial, final = 1.01179 1.04593e-05 Force max component initial, final = 0.949736 7.37468e-06 Final line search alpha, max atom move = 1 7.37468e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50171 | 0.50171 | 0.50171 | 0.0 | 78.53 Neigh | 0.06612 | 0.06612 | 0.06612 | 0.0 | 10.35 Comm | 0.020329 | 0.020329 | 0.020329 | 0.0 | 3.18 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.08 Other | | 0.0501 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22800 ave 22800 max 22800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22800 Ave neighs/atom = 196.552 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 : 1699275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699275 -410.18925 -410.18925 -357.62654 15.941002 107.12862 -1195.9492 -410.18925 0 1699300 -410.19523 -410.19523 171.24356 79.101185 157.85714 276.77236 -410.19523 0 1699400 -410.19583 -410.19583 -3.3407466 -9.1062687 1.2649696 -2.1809407 -410.19583 0 1699500 -410.19584 -410.19584 0.34591704 -1.1012261 1.4722185 0.66675879 -410.19584 0 1699600 -410.19584 -410.19584 0.017097734 -0.40549194 0.3255736 0.13121154 -410.19584 0 1699700 -410.19584 -410.19584 -0.00063486774 -0.0043681107 0.0043990598 -0.0019355524 -410.19584 0 1699800 -410.19584 -410.19584 3.0962456e-05 -0.00043442143 0.00032835161 0.00019895719 -410.19584 0 1699900 -410.19584 -410.19584 -1.5719243e-06 4.0765016e-05 -3.9478997e-05 -6.001792e-06 -410.19584 0 1700000 -410.19584 -410.19584 -2.2573221e-08 2.6644698e-08 -2.7584915e-08 -6.6779447e-08 -410.19584 0 1700100 -410.19584 -410.19584 6.371544e-09 9.1168227e-09 2.1891074e-08 -1.1893264e-08 -410.19584 0 1700150 -410.19584 -410.19584 5.6591374e-09 2.4017154e-09 8.8923053e-09 5.6833915e-09 -410.19584 0 Loop time of 1.01777 on 1 procs for 875 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.189246944 -410.195837196 -410.195837196 Force two-norm initial, final = 1.0708 1.00662e-11 Force max component initial, final = 1.02464 7.61532e-12 Final line search alpha, max atom move = 1 7.61532e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86848 | 0.86848 | 0.86848 | 0.0 | 85.33 Neigh | 0.032918 | 0.032918 | 0.032918 | 0.0 | 3.23 Comm | 0.029257 | 0.029257 | 0.029257 | 0.0 | 2.87 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.09 Other | | 0.08606 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22792 ave 22792 max 22792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22792 Ave neighs/atom = 196.483 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 : 1700150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700150 -410.28128 -410.28128 -387.29054 -137.11313 138.18953 -1162.948 -410.28128 0 1700200 -410.28733 -410.28733 -96.876576 -111.05105 -120.5398 -59.038885 -410.28733 0 1700300 -410.28747 -410.28747 4.5965133 5.6867159 0.30037127 7.8024526 -410.28747 0 1700400 -410.28747 -410.28747 -1.5613534 -2.8710755 -0.34152151 -1.4714632 -410.28747 0 1700500 -410.28747 -410.28747 -0.1712241 -0.14254946 -0.27327618 -0.09784666 -410.28747 0 1700600 -410.28747 -410.28747 0.041939569 0.1448501 0.13000068 -0.14903208 -410.28747 0 1700700 -410.28747 -410.28747 0.00810053 0.012595129 0.0029355979 0.008770863 -410.28747 0 1700800 -410.28747 -410.28747 4.5599961e-05 6.8007839e-05 3.667414e-05 3.2117905e-05 -410.28747 0 1700900 -410.28747 -410.28747 -4.2758301e-09 -3.5088219e-09 -3.0610654e-09 -6.2576031e-09 -410.28747 0 1701000 -410.28747 -410.28747 4.8048309e-09 7.2772901e-09 3.1659732e-09 3.9712294e-09 -410.28747 0 1701100 -410.28747 -410.28747 4.4381212e-09 7.1797063e-09 6.27698e-09 -1.4232263e-10 -410.28747 0 1701177 -410.28747 -410.28747 3.4373372e-09 2.2917854e-09 3.3066716e-09 4.7135547e-09 -410.28747 0 Loop time of 1.17272 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 = -410.281283042 -410.287472289 -410.287472289 Force two-norm initial, final = 1.0503 5.50766e-12 Force max component initial, final = 0.996006 4.03758e-12 Final line search alpha, max atom move = 1 4.03758e-12 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99637 | 0.99637 | 0.99637 | 0.0 | 84.96 Neigh | 0.042586 | 0.042586 | 0.042586 | 0.0 | 3.63 Comm | 0.034391 | 0.034391 | 0.034391 | 0.0 | 2.93 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.02 Modify | 0.0010498 | 0.0010498 | 0.0010498 | 0.0 | 0.09 Other | | 0.0981 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22820 ave 22820 max 22820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22820 Ave neighs/atom = 196.724 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 : 1701177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701177 -410.36621 -410.36621 -375.10457 -254.42845 147.21224 -1018.0975 -410.36621 0 1701200 -410.3707 -410.3707 -58.074764 -61.323999 -34.798086 -78.102207 -410.3707 0 1701300 -410.37102 -410.37102 -3.4325981 2.6653919 -5.1748897 -7.7882965 -410.37102 0 1701400 -410.37102 -410.37102 -0.61151196 -2.4204136 3.8366178 -3.25074 -410.37102 0 1701500 -410.37102 -410.37102 -0.013544209 -0.028190749 0.0099252675 -0.022367144 -410.37102 0 1701600 -410.37102 -410.37102 0.0025117672 0.0026614702 0.0026452127 0.0022286187 -410.37102 0 1701700 -410.37102 -410.37102 0.0015442194 0.000844947 0.0020942455 0.0016934659 -410.37102 0 1701800 -410.37102 -410.37102 4.7560544e-05 8.4122899e-05 -0.00022186118 0.00028041991 -410.37102 0 1701900 -410.37102 -410.37102 -2.606036e-06 -1.5191557e-06 -1.5027176e-06 -4.7962347e-06 -410.37102 0 1702000 -410.37102 -410.37102 9.9373505e-08 9.0566778e-08 1.0827523e-07 9.9278504e-08 -410.37102 0 1702100 -410.37102 -410.37102 8.7463277e-09 6.2212721e-09 1.7853448e-08 2.1642635e-09 -410.37102 0 1702200 -410.37102 -410.37102 -6.8850017e-10 2.280987e-09 -1.3774131e-09 -2.9690743e-09 -410.37102 0 1702224 -410.37102 -410.37102 -5.8375834e-10 -1.5920148e-10 -1.3928491e-09 -1.9922447e-10 -410.37102 0 Loop time of 1.23464 on 1 procs for 1047 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.366208391 -410.371022905 -410.371022905 Force two-norm initial, final = 0.943593 1.97736e-12 Force max component initial, final = 0.871646 1.19195e-12 Final line search alpha, max atom move = 1 1.19195e-12 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0626 | 1.0626 | 1.0626 | 0.0 | 86.07 Neigh | 0.028717 | 0.028717 | 0.028717 | 0.0 | 2.33 Comm | 0.035102 | 0.035102 | 0.035102 | 0.0 | 2.84 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.02 Modify | 0.0010934 | 0.0010934 | 0.0010934 | 0.0 | 0.09 Other | | 0.1068 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22816 ave 22816 max 22816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22816 Ave neighs/atom = 196.69 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 : 1702224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702224 -410.43535 -410.43535 -298.78128 -284.14702 181.59834 -793.79516 -410.43535 0 1702300 -410.43829 -410.43829 25.005986 22.670469 29.894894 22.452595 -410.43829 0 1702400 -410.43832 -410.43832 1.6143679 1.5529867 0.70026184 2.5898552 -410.43832 0 1702500 -410.43832 -410.43832 -0.24824783 -1.1992906 1.9181071 -1.46356 -410.43832 0 1702600 -410.43832 -410.43832 -0.24116794 -0.65668122 -0.047716565 -0.019106035 -410.43832 0 1702700 -410.43832 -410.43832 -0.0066574574 -0.0089844364 -0.0059615649 -0.005026371 -410.43832 0 1702754 -410.43832 -410.43832 -0.0053791981 -0.0049905769 -0.00035447785 -0.01079254 -410.43832 0 Loop time of 0.622504 on 1 procs for 530 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.435352944 -410.438323339 -410.438323339 Force two-norm initial, final = 0.766389 1.7811e-05 Force max component initial, final = 0.679412 9.23853e-06 Final line search alpha, max atom move = 1 9.23853e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50189 | 0.50189 | 0.50189 | 0.0 | 80.62 Neigh | 0.051652 | 0.051652 | 0.051652 | 0.0 | 8.30 Comm | 0.019374 | 0.019374 | 0.019374 | 0.0 | 3.11 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.01 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.08 Other | | 0.04899 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22824 ave 22824 max 22824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22824 Ave neighs/atom = 196.759 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 : 1702754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702754 -410.48184 -410.48184 -189.58943 -300.94281 246.42984 -514.25532 -410.48184 0 1702800 -410.48305 -410.48305 4.8943203 11.998186 -66.884806 69.569581 -410.48305 0 1702900 -410.48313 -410.48313 -7.8919682 5.8767012 -18.634155 -10.918451 -410.48313 0 1703000 -410.48313 -410.48313 1.2002575 -2.4472044 3.057469 2.9905079 -410.48313 0 1703100 -410.48313 -410.48313 0.72609063 -0.22400064 0.97072808 1.4315445 -410.48313 0 1703200 -410.48313 -410.48313 0.081820443 0.10696076 0.026737153 0.11176342 -410.48313 0 1703300 -410.48313 -410.48313 0.16037372 -0.012919274 0.14408646 0.34995396 -410.48313 0 1703400 -410.48313 -410.48313 -0.017064299 -0.027332831 -0.0058243452 -0.018035722 -410.48313 0 1703500 -410.48313 -410.48313 -0.0019658422 -0.002221744 -0.0028213972 -0.00085438551 -410.48313 0 1703528 -410.48313 -410.48313 -0.0016439117 -0.000204545 -0.003230406 -0.0014967842 -410.48313 0 Loop time of 0.951568 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 = -410.481836614 -410.483131673 -410.483131673 Force two-norm initial, final = 0.568112 3.78601e-06 Force max component initial, final = 0.44006 2.76332e-06 Final line search alpha, max atom move = 1 2.76332e-06 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7796 | 0.7796 | 0.7796 | 0.0 | 81.93 Neigh | 0.063157 | 0.063157 | 0.063157 | 0.0 | 6.64 Comm | 0.028936 | 0.028936 | 0.028936 | 0.0 | 3.04 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.09 Other | | 0.07887 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22844 ave 22844 max 22844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22844 Ave neighs/atom = 196.931 Neighbor list builds = 126 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1703528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703528 -410.50243 -410.50243 -75.594664 -315.57494 304.7982 -216.00724 -410.50243 0 1703600 -410.50272 -410.50272 10.37865 12.802609 21.142893 -2.8095531 -410.50272 0 1703700 -410.50272 -410.50272 3.9564618 6.0954635 11.289454 -5.5155319 -410.50272 0 1703800 -410.50273 -410.50273 0.94832354 1.0721909 1.5769347 0.19584495 -410.50273 0 1703900 -410.50273 -410.50273 3.5306745 5.3951241 9.9892497 -4.7923504 -410.50273 0 1704000 -410.50273 -410.50273 0.5451819 0.64408018 0.99646278 -0.0049972681 -410.50273 0 1704100 -410.50273 -410.50273 0.38822116 0.45737632 0.70786879 -0.00058163598 -410.50273 0 1704200 -410.50273 -410.50273 0.56008548 0.65047434 0.99461976 0.03516234 -410.50273 0 1704300 -410.50273 -410.50273 -0.5783561 -0.69086798 -1.0847573 0.040556995 -410.50273 0 1704400 -410.50273 -410.50273 -0.44691268 -0.51418103 -0.78086496 -0.045692053 -410.50273 0 1704500 -410.50273 -410.50273 -0.0017550336 -0.0029829211 -0.0059642913 0.0036821117 -410.50273 0 1704532 -410.50273 -410.50273 -0.028396374 -0.0098541296 -0.045668721 -0.029666271 -410.50273 0 Loop time of 1.15893 on 1 procs for 1004 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.502431232 -410.502728035 -410.502728035 Force two-norm initial, final = 0.422562 4.92098e-05 Force max component initial, final = 0.270012 3.90633e-05 Final line search alpha, max atom move = 1 3.90633e-05 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95352 | 0.95352 | 0.95352 | 0.0 | 82.28 Neigh | 0.075774 | 0.075774 | 0.075774 | 0.0 | 6.54 Comm | 0.03507 | 0.03507 | 0.03507 | 0.0 | 3.03 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.00099444 | 0.00099444 | 0.00099444 | 0.0 | 0.09 Other | | 0.09337 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22664 ave 22664 max 22664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22664 Ave neighs/atom = 195.379 Neighbor list builds = 158 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1704532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704532 -410.49848 -410.49848 35.229635 -309.22486 348.96832 65.945443 -410.49848 0 1704600 -410.49861 -410.49861 3.6077824 2.1333759 1.5856991 7.104272 -410.49861 0 1704700 -410.49861 -410.49861 -1.55726 -1.9133728 -1.8756512 -0.88275597 -410.49861 0 1704800 -410.49861 -410.49861 -0.84256719 -0.98814266 -0.97095623 -0.56860267 -410.49861 0 1704900 -410.49861 -410.49861 -1.6041346 -1.3052258 1.1235598 -4.6307379 -410.49861 0 1705000 -410.49861 -410.49861 -0.055460289 -0.029650015 -0.16740267 0.030671815 -410.49861 0 1705100 -410.49861 -410.49861 0.0049079869 0.035720301 0.013241109 -0.03423745 -410.49861 0 1705200 -410.49861 -410.49861 -0.0001116003 -8.7533993e-06 -0.0020655429 0.0017394954 -410.49861 0 1705300 -410.49861 -410.49861 -2.4627837e-08 -3.6781434e-07 -1.1946364e-07 4.1339448e-07 -410.49861 0 1705342 -410.49861 -410.49861 -6.3284461e-10 -2.3502489e-09 -3.4387301e-09 3.8904452e-09 -410.49861 0 Loop time of 0.879336 on 1 procs for 810 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.498480866 -410.498607957 -410.498607957 Force two-norm initial, final = 0.403947 1.42323e-11 Force max component initial, final = 0.298562 3.43821e-12 Final line search alpha, max atom move = 1 3.43821e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7765 | 0.7765 | 0.7765 | 0.0 | 88.31 Neigh | 0.00194 | 0.00194 | 0.00194 | 0.0 | 0.22 Comm | 0.024276 | 0.024276 | 0.024276 | 0.0 | 2.76 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.09 Other | | 0.07563 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22648 ave 22648 max 22648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22648 Ave neighs/atom = 195.241 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1705342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705342 -410.47474 -410.47474 88.610028 -393.41548 374.72712 284.51845 -410.47474 0 1705400 -410.47524 -410.47524 9.7679786 25.59034 -1.6495811 5.3631767 -410.47524 0 1705500 -410.47525 -410.47525 1.2510901 1.5244168 -0.79900522 3.0278587 -410.47525 0 1705600 -410.47525 -410.47525 0.50760027 -0.19918746 1.3903511 0.3316372 -410.47525 0 1705642 -410.47525 -410.47525 0.0024510362 0.030177887 -0.028620036 0.0057952567 -410.47525 0 Loop time of 0.355751 on 1 procs for 300 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.474740425 -410.475249776 -410.475249776 Force two-norm initial, final = 0.530798 6.1059e-05 Force max component initial, final = 0.336592 2.583e-05 Final line search alpha, max atom move = 1 2.583e-05 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3006 | 0.3006 | 0.3006 | 0.0 | 84.50 Neigh | 0.014959 | 0.014959 | 0.014959 | 0.0 | 4.20 Comm | 0.010314 | 0.010314 | 0.010314 | 0.0 | 2.90 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.09 Other | | 0.02951 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22668 ave 22668 max 22668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22668 Ave neighs/atom = 195.414 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 : 1705642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705642 -410.50893 -410.50893 -123.91031 -18.473454 31.684392 -384.94188 -410.50893 0 1705700 -410.50963 -410.50963 0.94943418 0.038396797 0.042113907 2.7677918 -410.50963 0 1705800 -410.50964 -410.50964 0.63778875 0.36745262 -0.10174125 1.6476549 -410.50964 0 1705900 -410.50964 -410.50964 0.36976934 -0.01043144 0.19011593 0.92962354 -410.50964 0 1706000 -410.50964 -410.50964 0.014066303 0.021742704 0.028106921 -0.0076507173 -410.50964 0 1706100 -410.50964 -410.50964 0.0085485005 0.0063761731 0.0092026392 0.010066689 -410.50964 0 1706200 -410.50964 -410.50964 0.00017659942 0.0002663068 0.00020023977 6.3251702e-05 -410.50964 0 1706260 -410.50964 -410.50964 -2.8499196e-05 -7.1582499e-05 -0.00015158836 0.00013767327 -410.50964 0 Loop time of 0.734501 on 1 procs for 618 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.508934911 -410.50964339 -410.50964339 Force two-norm initial, final = 0.346425 1.89857e-07 Force max component initial, final = 0.32936 1.2968e-07 Final line search alpha, max atom move = 1 1.2968e-07 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63032 | 0.63032 | 0.63032 | 0.0 | 85.82 Neigh | 0.019272 | 0.019272 | 0.019272 | 0.0 | 2.62 Comm | 0.021053 | 0.021053 | 0.021053 | 0.0 | 2.87 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.09 Other | | 0.06307 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22652 ave 22652 max 22652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22652 Ave neighs/atom = 195.276 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 : 1706260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706260 -410.4757 -410.4757 122.54121 -423.0683 402.61708 388.07484 -410.4757 0 1706300 -410.47648 -410.47648 7.0205453 -10.313298 44.237932 -12.862998 -410.47648 0 1706400 -410.47651 -410.47651 -1.9884069 -3.7835822 -1.0077978 -1.1738408 -410.47651 0 1706500 -410.47651 -410.47651 0.30634307 -0.40064908 0.54956236 0.77011593 -410.47651 0 1706600 -410.47651 -410.47651 0.016823145 0.046015674 -0.0063687786 0.010822539 -410.47651 0 1706676 -410.47651 -410.47651 -0.0044097399 -0.0039501797 -0.002607791 -0.0066712492 -410.47651 0 Loop time of 0.463663 on 1 procs for 416 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.475695778 -410.476511933 -410.476511933 Force two-norm initial, final = 0.6089 8.74036e-06 Force max component initial, final = 0.361953 5.70701e-06 Final line search alpha, max atom move = 1 5.70701e-06 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39754 | 0.39754 | 0.39754 | 0.0 | 85.74 Neigh | 0.014186 | 0.014186 | 0.014186 | 0.0 | 3.06 Comm | 0.013115 | 0.013115 | 0.013115 | 0.0 | 2.83 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.09 Other | | 0.03834 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 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 : 1706676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706676 -410.43368 -410.43368 171.35442 -367.99073 393.49423 488.55976 -410.43368 0 1706700 -410.43474 -410.43474 -2.8925212 20.824408 -82.461477 52.959505 -410.43474 0 1706800 -410.43482 -410.43482 2.3152262 -3.8105244 7.8949921 2.8612108 -410.43482 0 1706900 -410.43482 -410.43482 -0.29231119 -0.51997646 -0.080026744 -0.27693037 -410.43482 0 1707000 -410.43482 -410.43482 0.075346436 0.017250795 0.13793579 0.070852725 -410.43482 0 1707100 -410.43482 -410.43482 -0.058559993 -0.07277655 -0.050064217 -0.052839211 -410.43482 0 1707200 -410.43482 -410.43482 0.00388947 0.0048765743 0.0016967718 0.0050950638 -410.43482 0 1707300 -410.43482 -410.43482 4.0878116e-07 -1.1376024e-05 5.4276054e-06 7.1747624e-06 -410.43482 0 1707400 -410.43482 -410.43482 -9.7442117e-09 -2.2169019e-07 -1.3887241e-07 3.3132996e-07 -410.43482 0 1707500 -410.43482 -410.43482 1.5882131e-08 2.2891569e-08 9.7435507e-09 1.5011274e-08 -410.43482 0 1707548 -410.43482 -410.43482 5.3370174e-09 -1.31561e-09 3.2208528e-09 1.410581e-08 -410.43482 0 Loop time of 0.969826 on 1 procs for 872 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.433682475 -410.43482162 -410.43482162 Force two-norm initial, final = 0.635373 1.24974e-11 Force max component initial, final = 0.418017 1.2068e-11 Final line search alpha, max atom move = 1 1.2068e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83837 | 0.83837 | 0.83837 | 0.0 | 86.45 Neigh | 0.021375 | 0.021375 | 0.021375 | 0.0 | 2.20 Comm | 0.027745 | 0.027745 | 0.027745 | 0.0 | 2.86 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.09 Other | | 0.08132 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1707548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707548 -410.38961 -410.38961 201.3614 -291.39832 368.71962 526.76291 -410.38961 0 1707600 -410.3908 -410.3908 19.016943 -32.738206 23.043633 66.745403 -410.3908 0 1707700 -410.39083 -410.39083 0.014814506 0.041947833 0.061904565 -0.05940888 -410.39083 0 1707800 -410.39083 -410.39083 0.030977827 0.014967333 0.024903118 0.053063029 -410.39083 0 1707900 -410.39083 -410.39083 0.0025619054 0.0042275886 0.0066641662 -0.0032060387 -410.39083 0 1708000 -410.39083 -410.39083 -1.8387136e-06 3.8784152e-05 -6.4988704e-05 2.0688411e-05 -410.39083 0 1708100 -410.39083 -410.39083 -3.8935694e-08 2.3603922e-06 -1.9414854e-06 -5.3571392e-07 -410.39083 0 1708200 -410.39083 -410.39083 1.170757e-08 -4.0160319e-09 -4.4398675e-11 3.9183139e-08 -410.39083 0 1708300 -410.39083 -410.39083 9.4326269e-09 -2.2673843e-09 5.149922e-09 2.5415343e-08 -410.39083 0 1708400 -410.39083 -410.39083 3.078159e-09 6.1958496e-09 -1.8840897e-09 4.9227171e-09 -410.39083 0 1708425 -410.39083 -410.39083 -8.824968e-10 -9.8461229e-10 -2.5015037e-09 8.386256e-10 -410.39083 0 Loop time of 1.02476 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 = -410.389605671 -410.390829946 -410.390829946 Force two-norm initial, final = 0.618746 2.91261e-12 Force max component initial, final = 0.450754 2.1404e-12 Final line search alpha, max atom move = 1 2.1404e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87655 | 0.87655 | 0.87655 | 0.0 | 85.54 Neigh | 0.031584 | 0.031584 | 0.031584 | 0.0 | 3.08 Comm | 0.029366 | 0.029366 | 0.029366 | 0.0 | 2.87 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 0.09 Other | | 0.0862 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22872 ave 22872 max 22872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22872 Ave neighs/atom = 197.172 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 : 1708425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708425 -410.34868 -410.34868 200.61452 -205.30234 300.17479 506.9711 -410.34868 0 1708500 -410.34972 -410.34972 11.984242 6.6592866 16.861705 12.431735 -410.34972 0 1708600 -410.34973 -410.34973 -0.010923767 0.22199205 0.24744365 -0.50220699 -410.34973 0 1708700 -410.34973 -410.34973 0.010235146 0.073921288 -0.024939674 -0.018276177 -410.34973 0 1708800 -410.34973 -410.34973 0.00038604638 -0.0015853225 0.003055298 -0.00031183632 -410.34973 0 1708900 -410.34973 -410.34973 -0.00049401302 -0.0027693757 -6.7878657e-05 0.0013552153 -410.34973 0 1709000 -410.34973 -410.34973 -0.0014264331 -0.0039854464 -0.0077255463 0.0074316933 -410.34973 0 1709100 -410.34973 -410.34973 -0.00024322636 -0.00039499526 0.00046042181 -0.00079510564 -410.34973 0 1709132 -410.34973 -410.34973 -6.0773773e-05 0.0025809636 -0.0029092715 0.00014598661 -410.34973 0 Loop time of 0.829917 on 1 procs for 707 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.348681876 -410.349729364 -410.349729364 Force two-norm initial, final = 0.547956 3.35528e-06 Force max component initial, final = 0.433877 2.48981e-06 Final line search alpha, max atom move = 1 2.48981e-06 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71498 | 0.71498 | 0.71498 | 0.0 | 86.15 Neigh | 0.020343 | 0.020343 | 0.020343 | 0.0 | 2.45 Comm | 0.023556 | 0.023556 | 0.023556 | 0.0 | 2.84 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.09 Other | | 0.07013 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22872 ave 22872 max 22872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22872 Ave neighs/atom = 197.172 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 : 1709132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709132 -410.31488 -410.31488 190.34068 -125.56646 246.95465 449.63384 -410.31488 0 1709200 -410.31562 -410.31562 -20.133521 -0.3830521 -39.041746 -20.975764 -410.31562 0 1709300 -410.31563 -410.31563 1.0225794 1.2435051 1.7753689 0.048864134 -410.31563 0 1709400 -410.31563 -410.31563 -0.0087578289 0.070318198 -0.020948114 -0.075643571 -410.31563 0 1709500 -410.31563 -410.31563 -0.0012896355 -0.001411755 -0.0040581127 0.0016009611 -410.31563 0 1709600 -410.31563 -410.31563 -6.7673829e-05 0.00034340546 -0.00025391093 -0.00029251601 -410.31563 0 1709700 -410.31563 -410.31563 -2.987189e-07 2.8900226e-06 6.1690658e-07 -4.4030859e-06 -410.31563 0 1709800 -410.31563 -410.31563 1.0517002e-07 6.8959009e-08 1.0049608e-07 1.4605496e-07 -410.31563 0 1709900 -410.31563 -410.31563 -3.2627358e-10 -2.7424355e-09 -5.0611196e-11 1.814226e-09 -410.31563 0 1709904 -410.31563 -410.31563 6.3157271e-10 -2.8289338e-09 -9.777266e-10 5.7013785e-09 -410.31563 0 Loop time of 0.874888 on 1 procs for 772 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.314879863 -410.315633679 -410.315633679 Force two-norm initial, final = 0.46333 6.30409e-12 Force max component initial, final = 0.384861 4.87991e-12 Final line search alpha, max atom move = 1 4.87991e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76369 | 0.76369 | 0.76369 | 0.0 | 87.29 Neigh | 0.012367 | 0.012367 | 0.012367 | 0.0 | 1.41 Comm | 0.024372 | 0.024372 | 0.024372 | 0.0 | 2.79 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.10 Other | | 0.07345 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 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 : 1709904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709904 -410.29147 -410.29147 167.58522 -49.557424 186.47462 365.83847 -410.29147 0 1710000 -410.2919 -410.2919 -3.3453251 -1.3655637 -4.0115501 -4.6588617 -410.2919 0 1710100 -410.2919 -410.2919 -0.3575561 0.1749587 -0.92795134 -0.31967565 -410.2919 0 1710200 -410.2919 -410.2919 -0.36374762 -0.68288162 0.44194485 -0.85030608 -410.2919 0 1710300 -410.2919 -410.2919 -0.00018166439 1.5780423e-05 -0.001373237 0.00081246337 -410.2919 0 1710400 -410.2919 -410.2919 0.00016615869 -0.00021232367 0.00012762704 0.00058317271 -410.2919 0 1710500 -410.2919 -410.2919 2.5253616e-07 5.4562922e-06 6.5378306e-08 -4.764062e-06 -410.2919 0 1710548 -410.2919 -410.2919 7.1473898e-09 -1.7847641e-08 3.6470395e-10 3.8925106e-08 -410.2919 0 Loop time of 0.731794 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 = -410.291466944 -410.291900204 -410.291900204 Force two-norm initial, final = 0.361471 6.33363e-11 Force max component initial, final = 0.313181 3.33221e-11 Final line search alpha, max atom move = 1 3.33221e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63296 | 0.63296 | 0.63296 | 0.0 | 86.49 Neigh | 0.016621 | 0.016621 | 0.016621 | 0.0 | 2.27 Comm | 0.020395 | 0.020395 | 0.020395 | 0.0 | 2.79 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.08 Other | | 0.06109 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22868 ave 22868 max 22868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22868 Ave neighs/atom = 197.138 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 : 1710548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710548 -410.27965 -410.27965 150.19686 46.608134 128.2667 275.71574 -410.27965 0 1710600 -410.27983 -410.27983 5.1343201 25.909262 -6.8545062 -3.6517951 -410.27983 0 1710700 -410.27984 -410.27984 -0.18316191 0.15874843 0.72138195 -1.4296161 -410.27984 0 1710800 -410.27984 -410.27984 -0.44122003 0.13834263 -0.19623786 -1.2657648 -410.27984 0 1710900 -410.27984 -410.27984 0.015187036 0.099306965 0.024500121 -0.078245978 -410.27984 0 1711000 -410.27984 -410.27984 -0.00095377706 0.0057382477 -0.0059759129 -0.002623666 -410.27984 0 1711100 -410.27984 -410.27984 -0.0025928004 -0.0054489051 -0.0031463066 0.00081681068 -410.27984 0 1711200 -410.27984 -410.27984 -3.441838e-06 7.3866251e-06 -2.3342327e-06 -1.5377906e-05 -410.27984 0 1711204 -410.27984 -410.27984 -1.3114818e-05 -1.5161187e-05 -1.1729947e-05 -1.2453321e-05 -410.27984 0 Loop time of 0.735475 on 1 procs for 656 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.279649666 -410.279840549 -410.279840549 Force two-norm initial, final = 0.266791 1.98361e-08 Force max component initial, final = 0.236061 1.29821e-08 Final line search alpha, max atom move = 1 1.29821e-08 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6388 | 0.6388 | 0.6388 | 0.0 | 86.86 Neigh | 0.013693 | 0.013693 | 0.013693 | 0.0 | 1.86 Comm | 0.020374 | 0.020374 | 0.020374 | 0.0 | 2.77 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.09 Other | | 0.0618 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22856 ave 22856 max 22856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22856 Ave neighs/atom = 197.034 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 : 1711204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711204 -410.27921 -410.27921 98.76437 117.31975 60.113009 118.86035 -410.27921 0 1711300 -410.27925 -410.27925 -0.10907472 0.50809531 -0.74650235 -0.088817115 -410.27925 0 1711400 -410.27925 -410.27925 0.14325654 0.054419268 0.46031141 -0.084961049 -410.27925 0 1711500 -410.27925 -410.27925 0.00063773661 0.00143407 0.0015150753 -0.0010359355 -410.27925 0 1711600 -410.27925 -410.27925 1.9261151e-06 1.5944891e-05 3.662753e-05 -4.6794076e-05 -410.27925 0 1711601 -410.27925 -410.27925 -8.2748294e-06 -4.9041092e-05 -7.1130908e-05 9.5347511e-05 -410.27925 0 Loop time of 0.452474 on 1 procs for 397 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.279209063 -410.279252905 -410.279252905 Force two-norm initial, final = 0.152917 1.33657e-07 Force max component initial, final = 0.101777 8.16471e-08 Final line search alpha, max atom move = 1 8.16471e-08 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38762 | 0.38762 | 0.38762 | 0.0 | 85.67 Neigh | 0.014064 | 0.014064 | 0.014064 | 0.0 | 3.11 Comm | 0.012806 | 0.012806 | 0.012806 | 0.0 | 2.83 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.09 Other | | 0.03746 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22848 ave 22848 max 22848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22848 Ave neighs/atom = 196.966 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 : 1711601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711601 -410.28978 -410.28978 33.599955 171.57096 -23.998461 -46.772632 -410.28978 0 1711700 -410.28985 -410.28985 0.045919687 0.34470066 -0.12368777 -0.083253831 -410.28985 0 1711800 -410.28985 -410.28985 0.18457551 -0.067743747 0.79664166 -0.17517138 -410.28985 0 1711900 -410.28985 -410.28985 0.053964942 0.03214532 0.098501952 0.031247553 -410.28985 0 1712000 -410.28985 -410.28985 0.012415618 0.013161933 0.010807258 0.013277664 -410.28985 0 1712100 -410.28985 -410.28985 0.00015946888 -0.0028890064 -0.0015142064 0.0048816195 -410.28985 0 1712113 -410.28985 -410.28985 0.00068382865 0.00027444577 0.00011508684 0.0016619534 -410.28985 0 Loop time of 0.593669 on 1 procs for 512 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.289777242 -410.289846033 -410.289846033 Force two-norm initial, final = 0.157564 1.79721e-06 Force max component initial, final = 0.146923 1.42327e-06 Final line search alpha, max atom move = 1 1.42327e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52067 | 0.52067 | 0.52067 | 0.0 | 87.70 Neigh | 0.0056834 | 0.0056834 | 0.0056834 | 0.0 | 0.96 Comm | 0.016232 | 0.016232 | 0.016232 | 0.0 | 2.73 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.08 Other | | 0.05049 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22868 ave 22868 max 22868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22868 Ave neighs/atom = 197.138 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 : 1712113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712113 -410.31117 -410.31117 -9.85248 234.20373 -105.22592 -158.53525 -410.31117 0 1712200 -410.31142 -410.31142 -1.5895237 -3.1636832 2.2252929 -3.8301807 -410.31142 0 1712300 -410.31142 -410.31142 -0.0034188495 -0.12322567 -0.12142817 0.23439729 -410.31142 0 1712400 -410.31142 -410.31142 -0.026253035 0.0036194577 -0.041775173 -0.040603388 -410.31142 0 1712416 -410.31142 -410.31142 -0.01558039 -0.025333155 -0.0062090659 -0.015198948 -410.31142 0 Loop time of 0.334373 on 1 procs for 303 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 = -410.311165909 -410.31141672 -410.31141672 Force two-norm initial, final = 0.2663 3.21238e-05 Force max component initial, final = 0.200561 2.16903e-05 Final line search alpha, max atom move = 1 2.16903e-05 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28452 | 0.28452 | 0.28452 | 0.0 | 85.09 Neigh | 0.013736 | 0.013736 | 0.013736 | 0.0 | 4.11 Comm | 0.0094931 | 0.0094931 | 0.0094931 | 0.0 | 2.84 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.08 Other | | 0.02629 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22884 ave 22884 max 22884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22884 Ave neighs/atom = 197.276 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1712416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712416 -410.34122 -410.34122 -61.924927 254.88903 -171.30786 -269.35595 -410.34122 0 1712500 -410.34176 -410.34176 -3.2460907 -8.7356131 1.7332461 -2.7359049 -410.34176 0 1712600 -410.34176 -410.34176 0.15595018 0.31419564 0.095382873 0.05827203 -410.34176 0 1712700 -410.34176 -410.34176 0.081058649 0.21311628 -0.033635347 0.06369502 -410.34176 0 1712800 -410.34176 -410.34176 -0.023919274 -0.037287601 -0.036922146 0.0024519252 -410.34176 0 1712900 -410.34176 -410.34176 -0.0052371884 -0.010555586 0.001119949 -0.0062759283 -410.34176 0 1713000 -410.34176 -410.34176 -0.0030846259 -0.0047557568 -0.0019999641 -0.0024981568 -410.34176 0 1713100 -410.34176 -410.34176 -3.8753784e-05 1.6640984e-05 -2.5555009e-05 -0.00010734733 -410.34176 0 1713200 -410.34176 -410.34176 -1.8914033e-07 -4.7116043e-07 -7.9619428e-09 -8.8298622e-08 -410.34176 0 1713300 -410.34176 -410.34176 -9.0660072e-09 -1.8408868e-08 1.3218475e-09 -1.0111001e-08 -410.34176 0 1713377 -410.34176 -410.34176 4.5851069e-09 -1.9781585e-09 6.3794566e-09 9.3540224e-09 -410.34176 0 Loop time of 1.12566 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 = -410.341221462 -410.341758894 -410.341758894 Force two-norm initial, final = 0.36149 1.11186e-11 Force max component initial, final = 0.23066 8.0108e-12 Final line search alpha, max atom move = 1 8.0108e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98347 | 0.98347 | 0.98347 | 0.0 | 87.37 Neigh | 0.014634 | 0.014634 | 0.014634 | 0.0 | 1.30 Comm | 0.030984 | 0.030984 | 0.030984 | 0.0 | 2.75 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00098372 | 0.00098372 | 0.00098372 | 0.0 | 0.09 Other | | 0.09541 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22904 ave 22904 max 22904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22904 Ave neighs/atom = 197.448 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 : 1713377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713377 -410.37609 -410.37609 -94.978852 298.89699 -241.63656 -342.19699 -410.37609 0 1713400 -410.37682 -410.37682 -28.179138 -16.257274 -46.619875 -21.660265 -410.37682 0 1713500 -410.37688 -410.37688 -0.35276138 -1.0928828 -0.89155603 0.92615467 -410.37688 0 1713600 -410.37688 -410.37688 -0.074031081 0.036236239 -0.11175671 -0.14657277 -410.37688 0 1713700 -410.37688 -410.37688 -0.014280329 0.025081546 -0.058797107 -0.0091254254 -410.37688 0 1713800 -410.37688 -410.37688 -0.019305768 -0.040633273 0.017943315 -0.035227345 -410.37688 0 1713900 -410.37688 -410.37688 -0.0085006488 -0.015368035 -0.0034483184 -0.0066855933 -410.37688 0 1714000 -410.37688 -410.37688 -0.0026890409 -0.0054621203 -0.00033692439 -0.0022680782 -410.37688 0 1714100 -410.37688 -410.37688 -5.7271851e-07 -5.0086875e-06 1.9775543e-06 1.3129776e-06 -410.37688 0 1714200 -410.37688 -410.37688 -3.7030935e-08 1.1449279e-07 -3.7133918e-07 1.4575358e-07 -410.37688 0 1714289 -410.37688 -410.37688 -1.725054e-08 -2.8510881e-08 -1.5383782e-08 -7.8569552e-09 -410.37688 0 Loop time of 1.04337 on 1 procs for 912 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.376090123 -410.376876758 -410.376876758 Force two-norm initial, final = 0.453808 2.88027e-11 Force max component initial, final = 0.29302 2.44057e-11 Final line search alpha, max atom move = 1 2.44057e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90483 | 0.90483 | 0.90483 | 0.0 | 86.72 Neigh | 0.022224 | 0.022224 | 0.022224 | 0.0 | 2.13 Comm | 0.028771 | 0.028771 | 0.028771 | 0.0 | 2.76 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.08 Other | | 0.08648 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22892 ave 22892 max 22892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22892 Ave neighs/atom = 197.345 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 : 1714289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714289 -410.41143 -410.41143 -114.61892 318.97088 -280.04316 -382.78448 -410.41143 0 1714300 -410.41224 -410.41224 -75.886895 -42.6742 -73.646128 -111.34036 -410.41224 0 1714400 -410.41235 -410.41235 -1.7517665 -1.8722112 -1.8632409 -1.5198474 -410.41235 0 1714500 -410.41235 -410.41235 0.094603652 0.24177375 0.034972419 0.007064782 -410.41235 0 1714600 -410.41235 -410.41235 -0.050589312 -0.11367878 -0.0050139323 -0.033075228 -410.41235 0 1714700 -410.41235 -410.41235 -0.06242748 0.016662154 -0.10635508 -0.097589516 -410.41235 0 1714800 -410.41235 -410.41235 -0.0042027205 -0.001899443 -0.0066290135 -0.004079705 -410.41235 0 1714900 -410.41235 -410.41235 -0.00095148481 -0.0027921685 0.0017155159 -0.0017778019 -410.41235 0 1714947 -410.41235 -410.41235 0.00013962586 0.00022362757 8.7582775e-06 0.00018649174 -410.41235 0 Loop time of 0.775747 on 1 procs for 658 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.411427008 -410.412348326 -410.412348326 Force two-norm initial, final = 0.502629 2.90107e-07 Force max component initial, final = 0.327751 1.91405e-07 Final line search alpha, max atom move = 1 1.91405e-07 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66557 | 0.66557 | 0.66557 | 0.0 | 85.80 Neigh | 0.023726 | 0.023726 | 0.023726 | 0.0 | 3.06 Comm | 0.02196 | 0.02196 | 0.02196 | 0.0 | 2.83 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.08 Other | | 0.06368 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22896 ave 22896 max 22896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22896 Ave neighs/atom = 197.379 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 : 1714947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714947 -410.44335 -410.44335 -114.4502 327.79674 -297.59391 -373.55344 -410.44335 0 1715000 -410.44417 -410.44417 -16.889792 34.695764 -59.806366 -25.558774 -410.44417 0 1715100 -410.4442 -410.4442 -0.16237015 0.30134474 -0.1386213 -0.6498339 -410.4442 0 1715200 -410.4442 -410.4442 -0.71210825 -0.95726289 -0.80663496 -0.37242691 -410.4442 0 1715300 -410.4442 -410.4442 -0.0047281098 0.087915343 -0.20240051 0.10030084 -410.4442 0 1715400 -410.4442 -410.4442 0.019515615 0.024917497 0.013992247 0.0196371 -410.4442 0 1715500 -410.4442 -410.4442 0.016914397 0.02674034 -0.0069741322 0.030976985 -410.4442 0 1715600 -410.4442 -410.4442 0.01527429 0.0067237867 0.025575383 0.013523699 -410.4442 0 1715633 -410.4442 -410.4442 -0.0065725517 -0.015724711 -0.0017646822 -0.0022282615 -410.4442 0 Loop time of 0.823845 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 = -410.443354113 -410.444200664 -410.444200664 Force two-norm initial, final = 0.507175 1.75523e-05 Force max component initial, final = 0.319819 1.34574e-05 Final line search alpha, max atom move = 1 1.34574e-05 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7004 | 0.7004 | 0.7004 | 0.0 | 85.02 Neigh | 0.030872 | 0.030872 | 0.030872 | 0.0 | 3.75 Comm | 0.023587 | 0.023587 | 0.023587 | 0.0 | 2.86 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.09 Other | | 0.06814 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22884 ave 22884 max 22884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22884 Ave neighs/atom = 197.276 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 : 1715633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715633 -410.46711 -410.46711 -86.838329 354.53912 -322.90706 -292.14705 -410.46711 0 1715700 -410.46765 -410.46765 1.1661688 -12.075415 0.33093162 15.242989 -410.46765 0 1715800 -410.46765 -410.46765 1.5154398 0.82207865 1.8544634 1.8697773 -410.46765 0 1715900 -410.46766 -410.46766 -0.070307588 -0.23123922 0.080271791 -0.059955339 -410.46766 0 1715918 -410.46766 -410.46766 -0.021667957 -0.01600532 -0.017036184 -0.031962367 -410.46766 0 Loop time of 0.336957 on 1 procs for 285 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.467109376 -410.467655139 -410.467655139 Force two-norm initial, final = 0.487332 6.25604e-05 Force max component initial, final = 0.303512 2.73642e-05 Final line search alpha, max atom move = 1 2.73642e-05 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27797 | 0.27797 | 0.27797 | 0.0 | 82.49 Neigh | 0.02208 | 0.02208 | 0.02208 | 0.0 | 6.55 Comm | 0.0099764 | 0.0099764 | 0.0099764 | 0.0 | 2.96 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.09 Other | | 0.02656 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22677 ave 22677 max 22677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22677 Ave neighs/atom = 195.491 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 : 1715918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715918 -410.47705 -410.47705 -50.216843 298.98226 -329.09922 -120.53357 -410.47705 0 1716000 -410.47722 -410.47722 -5.4408412 -5.1313184 -5.3742844 -5.816921 -410.47722 0 1716100 -410.47722 -410.47722 0.23832871 0.043134395 0.59306995 0.078781789 -410.47722 0 1716200 -410.47722 -410.47722 -0.2595731 -0.075715042 -0.55174285 -0.1512614 -410.47722 0 1716300 -410.47722 -410.47722 0.10240089 0.053437938 0.22681977 0.026944961 -410.47722 0 1716400 -410.47722 -410.47722 0.007943264 -0.0043967237 0.014013051 0.014213465 -410.47722 0 1716500 -410.47722 -410.47722 0.014019685 0.034949342 -0.017982728 0.025092442 -410.47722 0 1716600 -410.47722 -410.47722 0.0037774913 0.002041354 0.0046017437 0.0046893761 -410.47722 0 1716700 -410.47722 -410.47722 0.00023664272 0.00026316715 0.00026168803 0.00018507299 -410.47722 0 1716800 -410.47722 -410.47722 7.8744399e-06 3.8065725e-06 -1.3567884e-08 1.9830315e-05 -410.47722 0 1716900 -410.47722 -410.47722 1.1742078e-08 9.7391697e-09 5.0062722e-09 2.0480793e-08 -410.47722 0 1716911 -410.47722 -410.47722 -1.9046429e-09 -2.1504389e-09 -2.1924744e-09 -1.3710155e-09 -410.47722 0 Loop time of 1.09087 on 1 procs for 993 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.4770452 -410.477224721 -410.477224721 Force two-norm initial, final = 0.396203 5.65249e-12 Force max component initial, final = 0.281713 1.87722e-12 Final line search alpha, max atom move = 1 1.87722e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96005 | 0.96005 | 0.96005 | 0.0 | 88.01 Neigh | 0.0093758 | 0.0093758 | 0.0093758 | 0.0 | 0.86 Comm | 0.029584 | 0.029584 | 0.029584 | 0.0 | 2.71 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.00096583 | 0.00096583 | 0.00096583 | 0.0 | 0.09 Other | | 0.09068 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22672 ave 22672 max 22672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22672 Ave neighs/atom = 195.448 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1716911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716911 -410.4684 -410.4684 40.484456 305.79913 -312.78571 128.43995 -410.4684 0 1717000 -410.46857 -410.46857 -1.1489987 -6.7745889 4.1780555 -0.85046253 -410.46857 0 1717100 -410.46857 -410.46857 0.34120819 0.65653795 0.51761449 -0.15052785 -410.46857 0 1717200 -410.46857 -410.46857 -0.029381337 -0.11944859 -0.050343869 0.081648447 -410.46857 0 1717300 -410.46857 -410.46857 -0.0049457992 0.0068405254 -0.021255429 -0.00042249428 -410.46857 0 1717400 -410.46857 -410.46857 0.0018984721 -0.002973193 -0.0020796295 0.010748239 -410.46857 0 1717500 -410.46857 -410.46857 0.0006508108 0.0049001711 -0.0025253568 -0.00042238187 -410.46857 0 1717583 -410.46857 -410.46857 -0.00030618319 0.0018866836 0.00053786389 -0.003343097 -410.46857 0 Loop time of 0.796102 on 1 procs for 672 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.468404887 -410.468574453 -410.468574453 Force two-norm initial, final = 0.392042 3.41237e-06 Force max component initial, final = 0.267737 2.86149e-06 Final line search alpha, max atom move = 1 2.86149e-06 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.691 | 0.691 | 0.691 | 0.0 | 86.80 Neigh | 0.014694 | 0.014694 | 0.014694 | 0.0 | 1.85 Comm | 0.021972 | 0.021972 | 0.021972 | 0.0 | 2.76 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.09 Other | | 0.06764 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22688 ave 22688 max 22688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22688 Ave neighs/atom = 195.586 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 : 1717583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717583 -410.43772 -410.43772 129.57901 288.05825 -285.32794 386.00672 -410.43772 0 1717600 -410.43827 -410.43827 -229.93156 -229.44491 -373.68525 -86.664511 -410.43827 0 1717700 -410.43852 -410.43852 -46.626125 -56.885574 -69.87455 -13.11825 -410.43852 0 1717800 -410.43853 -410.43853 -2.8573015 -3.3734417 -5.1269935 -0.071469413 -410.43853 0 1717900 -410.43853 -410.43853 -3.7456195 -4.7445106 -7.6653186 1.1729707 -410.43853 0 1718000 -410.43853 -410.43853 1.2516013 0.71330449 -0.025903064 3.0674025 -410.43853 0 1718100 -410.43853 -410.43853 0.58959269 0.36629816 0.074989265 1.3274906 -410.43853 0 1718200 -410.43853 -410.43853 0.45358585 0.30338745 0.12163191 0.93573819 -410.43853 0 1718300 -410.43853 -410.43853 -0.049607406 -0.033788931 -0.015353611 -0.099679675 -410.43853 0 1718400 -410.43853 -410.43853 -0.26249332 -0.19131734 -0.11767158 -0.47849104 -410.43853 0 1718500 -410.43853 -410.43853 0.041356173 0.034094971 0.030370956 0.059602593 -410.43853 0 1718600 -410.43853 -410.43853 -0.00044022954 -2.7825562e-05 0.0021905682 -0.0034834313 -410.43853 0 1718608 -410.43853 -410.43853 0.00028282147 -0.00049262517 0.0039241377 -0.0025830481 -410.43853 0 Loop time of 1.2914 on 1 procs for 1025 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.437719208 -410.438534096 -410.438534096 Force two-norm initial, final = 0.491385 4.84935e-06 Force max component initial, final = 0.330419 3.36013e-06 Final line search alpha, max atom move = 1 3.36013e-06 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0199 | 1.0199 | 1.0199 | 0.0 | 78.98 Neigh | 0.1315 | 0.1315 | 0.1315 | 0.0 | 10.18 Comm | 0.040364 | 0.040364 | 0.040364 | 0.0 | 3.13 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.02 Modify | 0.0010355 | 0.0010355 | 0.0010355 | 0.0 | 0.08 Other | | 0.09839 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22684 ave 22684 max 22684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22684 Ave neighs/atom = 195.552 Neighbor list builds = 263 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1718608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718608 -410.38424 -410.38424 196.5608 209.47303 -241.87189 622.08125 -410.38424 0 1718700 -410.3863 -410.3863 5.624192 14.235458 15.514728 -12.87761 -410.3863 0 1718800 -410.38632 -410.38632 11.130559 15.857383 13.695164 3.8391291 -410.38632 0 1718900 -410.38633 -410.38633 -0.13569843 -0.86426676 0.06592471 0.39124675 -410.38633 0 1719000 -410.38633 -410.38633 -0.40958265 -0.33860687 -0.64884332 -0.24129775 -410.38633 0 1719100 -410.38633 -410.38633 -0.05898907 -0.085714665 -0.10010965 0.0088571069 -410.38633 0 1719200 -410.38633 -410.38633 0.0020720303 0.0074248549 0.0036629558 -0.0048717198 -410.38633 0 1719225 -410.38633 -410.38633 -0.0093469741 -0.0088319182 -0.0083206603 -0.010888344 -410.38633 0 Loop time of 0.827467 on 1 procs for 617 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.384238015 -410.386327292 -410.386327292 Force two-norm initial, final = 0.62627 1.64599e-05 Force max component initial, final = 0.532558 9.32033e-06 Final line search alpha, max atom move = 1 9.32033e-06 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63659 | 0.63659 | 0.63659 | 0.0 | 76.93 Neigh | 0.10049 | 0.10049 | 0.10049 | 0.0 | 12.14 Comm | 0.026613 | 0.026613 | 0.026613 | 0.0 | 3.22 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.08 Other | | 0.06299 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22820 ave 22820 max 22820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22820 Ave neighs/atom = 196.724 Neighbor list builds = 194 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 : 1719225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719225 -410.31093 -410.31093 240.2775 107.95792 -220.62904 833.50362 -410.31093 0 1719300 -410.31462 -410.31462 0.23772163 -1.0849901 -1.5969377 3.3950927 -410.31462 0 1719400 -410.31464 -410.31464 -1.4222568 -0.81161085 -1.4927445 -1.9624151 -410.31464 0 1719500 -410.31464 -410.31464 0.66040744 0.50453895 0.5578062 0.91887716 -410.31464 0 1719600 -410.31464 -410.31464 0.32367605 0.18295452 0.3367341 0.45133951 -410.31464 0 1719700 -410.31464 -410.31464 0.18742118 0.46507833 0.085667117 0.011518098 -410.31464 0 1719800 -410.31464 -410.31464 0.12535403 0.056760725 0.11767701 0.20162435 -410.31464 0 1719900 -410.31464 -410.31464 0.095888559 0.13805306 0.098541002 0.05107162 -410.31464 0 1720000 -410.31464 -410.31464 0.0071729744 0.012021224 0.018770723 -0.0092730231 -410.31464 0 1720034 -410.31464 -410.31464 0.004553541 0.006965971 -0.0034618613 0.010156513 -410.31464 0 Loop time of 0.947149 on 1 procs for 809 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.310929241 -410.314636454 -410.314636454 Force two-norm initial, final = 0.784112 1.7913e-05 Force max component initial, final = 0.713662 8.69468e-06 Final line search alpha, max atom move = 1 8.69468e-06 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80481 | 0.80481 | 0.80481 | 0.0 | 84.97 Neigh | 0.037619 | 0.037619 | 0.037619 | 0.0 | 3.97 Comm | 0.027003 | 0.027003 | 0.027003 | 0.0 | 2.85 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.09 Other | | 0.07672 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22808 ave 22808 max 22808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22808 Ave neighs/atom = 196.621 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 : 1720034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720034 -410.22441 -410.22441 276.31891 23.490762 -198.12176 1003.5877 -410.22441 0 1720100 -410.22963 -410.22963 -35.227875 -29.504944 18.129938 -94.30862 -410.22963 0 1720200 -410.22967 -410.22967 -6.3271508 -9.8650611 -3.3308664 -5.7855249 -410.22967 0 1720300 -410.22968 -410.22968 0.79643826 -0.09646572 1.2586564 1.2271241 -410.22968 0 1720400 -410.22968 -410.22968 0.26771283 0.38995319 0.17552873 0.23765657 -410.22968 0 1720500 -410.22968 -410.22968 0.011676588 -0.0209046 -0.010890302 0.066824666 -410.22968 0 1720600 -410.22968 -410.22968 -0.017252837 -0.0082168204 -0.041517975 -0.0020237161 -410.22968 0 1720700 -410.22968 -410.22968 -0.02382773 -0.026687558 -0.024868955 -0.019926677 -410.22968 0 1720800 -410.22968 -410.22968 -0.0011065255 -0.0022889117 0.0015677972 -0.002598462 -410.22968 0 1720900 -410.22968 -410.22968 -0.00054282051 -0.00076557498 0.00011009804 -0.00097298459 -410.22968 0 1721000 -410.22968 -410.22968 -0.00010906892 -6.2342955e-05 -0.00034883862 8.3974818e-05 -410.22968 0 1721100 -410.22968 -410.22968 -1.7701257e-07 -0.0001118763 0.00011509633 -3.7510617e-06 -410.22968 0 1721200 -410.22968 -410.22968 3.4089303e-07 2.9399621e-07 5.6311285e-07 1.6557003e-07 -410.22968 0 1721265 -410.22968 -410.22968 -2.762761e-08 -2.8938462e-08 -9.6953119e-09 -4.4249058e-08 -410.22968 0 Loop time of 1.40367 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 = -410.224405042 -410.229677375 -410.229677375 Force two-norm initial, final = 0.924774 4.6554e-11 Force max component initial, final = 0.859453 3.78873e-11 Final line search alpha, max atom move = 1 3.78873e-11 Iterations, force evaluations = 1231 2462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2117 | 1.2117 | 1.2117 | 0.0 | 86.32 Neigh | 0.036133 | 0.036133 | 0.036133 | 0.0 | 2.57 Comm | 0.038972 | 0.038972 | 0.038972 | 0.0 | 2.78 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.02 Modify | 0.0012174 | 0.0012174 | 0.0012174 | 0.0 | 0.09 Other | | 0.1154 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22800 ave 22800 max 22800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22800 Ave neighs/atom = 196.552 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 : 1721265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721265 -410.13312 -410.13312 251.19932 -153.11325 -177.07056 1083.7818 -410.13312 0 1721300 -410.13887 -410.13887 41.860598 43.557833 9.4138208 72.610142 -410.13887 0 1721400 -410.13909 -410.13909 2.1733174 4.7959876 3.4734767 -1.7495122 -410.13909 0 1721500 -410.13909 -410.13909 0.74962785 0.095577806 -3.9546444 6.1079501 -410.13909 0 1721600 -410.1391 -410.1391 0.54111348 0.90056962 0.82149361 -0.098722802 -410.1391 0 1721700 -410.1391 -410.1391 0.45231558 0.92097438 0.61440724 -0.17843487 -410.1391 0 1721800 -410.1391 -410.1391 -0.00092869229 -0.0047443692 -0.00058926339 0.0025475557 -410.1391 0 1721900 -410.1391 -410.1391 -0.00028817195 0.00076594751 -0.0013798883 -0.00025057505 -410.1391 0 1722000 -410.1391 -410.1391 -1.2213602e-06 8.5353608e-06 -1.083247e-05 -1.3669711e-06 -410.1391 0 1722100 -410.1391 -410.1391 1.0790277e-09 7.5635528e-09 2.2156264e-09 -6.5420961e-09 -410.1391 0 1722200 -410.1391 -410.1391 -1.0745553e-08 -1.6269258e-08 -7.9787525e-09 -7.9886493e-09 -410.1391 0 1722213 -410.1391 -410.1391 8.9567156e-11 -8.759555e-09 5.0280609e-09 4.0001955e-09 -410.1391 0 Loop time of 1.14742 on 1 procs for 948 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.13311595 -410.139096093 -410.139096093 Force two-norm initial, final = 1.00154 1.21806e-11 Force max component initial, final = 0.928368 7.5066e-12 Final line search alpha, max atom move = 1 7.5066e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93775 | 0.93775 | 0.93775 | 0.0 | 81.73 Neigh | 0.083952 | 0.083952 | 0.083952 | 0.0 | 7.32 Comm | 0.03448 | 0.03448 | 0.03448 | 0.0 | 3.01 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.00094151 | 0.00094151 | 0.00094151 | 0.0 | 0.08 Other | | 0.09008 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22780 ave 22780 max 22780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22780 Ave neighs/atom = 196.379 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 : 1722213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722213 -410.04136 -410.04136 204.09734 -315.17003 -165.52619 1092.9882 -410.04136 0 1722300 -410.04723 -410.04723 -2.1916084 -1.8216154 -2.5463427 -2.206867 -410.04723 0 1722400 -410.04726 -410.04726 2.2900135 3.6334659 1.6974207 1.5391539 -410.04726 0 1722500 -410.04726 -410.04726 -0.13640067 -0.44069403 -0.23784789 0.26933992 -410.04726 0 1722600 -410.04727 -410.04727 1.2392144 1.3496506 0.99305209 1.3749406 -410.04727 0 1722700 -410.04727 -410.04727 0.018473692 0.057178833 -0.053489417 0.051731659 -410.04727 0 1722800 -410.04727 -410.04727 0.00016189006 0.00052754829 0.00011731595 -0.00015919406 -410.04727 0 1722836 -410.04727 -410.04727 -4.729754e-05 5.4301804e-05 -0.00045566386 0.00025946944 -410.04727 0 Loop time of 0.743182 on 1 procs for 623 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.041358973 -410.047265692 -410.047265692 Force two-norm initial, final = 1.03559 4.5794e-07 Force max component initial, final = 0.93649 3.90504e-07 Final line search alpha, max atom move = 1 3.90504e-07 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6259 | 0.6259 | 0.6259 | 0.0 | 84.22 Neigh | 0.034459 | 0.034459 | 0.034459 | 0.0 | 4.64 Comm | 0.021458 | 0.021458 | 0.021458 | 0.0 | 2.89 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.09 Other | | 0.0606 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22772 ave 22772 max 22772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22772 Ave neighs/atom = 196.31 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 : 1722836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722836 -409.95143 -409.95143 153.0624 -424.22944 -167.09513 1050.5118 -409.95143 0 1722900 -409.95678 -409.95678 -19.506358 12.340247 -58.285229 -12.57409 -409.95678 0 1723000 -409.95685 -409.95685 2.0825969 3.691866 2.7950515 -0.23912678 -409.95685 0 1723100 -409.95685 -409.95685 0.75570389 -0.62755855 1.3013197 1.5933506 -409.95685 0 1723200 -409.95685 -409.95685 0.00037943058 -0.019612158 -0.064889607 0.085640056 -409.95685 0 1723300 -409.95685 -409.95685 9.7837964e-06 0.00030250116 0.00028473475 -0.00055788452 -409.95685 0 1723400 -409.95685 -409.95685 -5.4452309e-06 -2.3588065e-05 4.8664793e-07 6.7657246e-06 -409.95685 0 1723500 -409.95685 -409.95685 -8.9544505e-08 -3.410189e-07 -5.6692052e-07 6.393059e-07 -409.95685 0 1723600 -409.95685 -409.95685 2.0492353e-09 -3.984838e-09 1.0138157e-08 -5.6131728e-12 -409.95685 0 1723612 -409.95685 -409.95685 1.4914788e-09 2.3862227e-09 2.4675374e-09 -3.7932379e-10 -409.95685 0 Loop time of 0.922267 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 = -409.951433374 -409.956848932 -409.956848932 Force two-norm initial, final = 1.02847 3.74896e-12 Force max component initial, final = 0.90028 2.11497e-12 Final line search alpha, max atom move = 1 2.11497e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7774 | 0.7774 | 0.7774 | 0.0 | 84.29 Neigh | 0.042305 | 0.042305 | 0.042305 | 0.0 | 4.59 Comm | 0.026538 | 0.026538 | 0.026538 | 0.0 | 2.88 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.08 Other | | 0.0751 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22776 ave 22776 max 22776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22776 Ave neighs/atom = 196.345 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 : 1723612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723612 -409.86741 -409.86741 121.69761 -447.30434 -157.63751 970.03469 -409.86741 0 1723700 -409.87198 -409.87198 10.660113 32.859615 -6.8513036 5.9720289 -409.87198 0 1723800 -409.872 -409.872 -1.0931361 -0.59587007 -2.0399763 -0.64356203 -409.872 0 1723900 -409.872 -409.872 -0.25254417 -0.90266648 0.7087468 -0.56371284 -409.872 0 1724000 -409.872 -409.872 0.081113032 0.13905417 0.045210501 0.059074428 -409.872 0 1724100 -409.872 -409.872 0.020253472 0.021412671 0.020703765 0.018643979 -409.872 0 1724200 -409.872 -409.872 2.6382017e-05 3.4223873e-05 2.3699287e-05 2.1222891e-05 -409.872 0 1724252 -409.872 -409.872 -2.5042911e-07 2.8468799e-07 1.4077707e-06 -2.443746e-06 -409.872 0 Loop time of 0.751714 on 1 procs for 640 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.867407176 -409.872004784 -409.872004784 Force two-norm initial, final = 0.968551 6.54952e-09 Force max component initial, final = 0.831452 2.09406e-09 Final line search alpha, max atom move = 1 2.09406e-09 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63398 | 0.63398 | 0.63398 | 0.0 | 84.34 Neigh | 0.03471 | 0.03471 | 0.03471 | 0.0 | 4.62 Comm | 0.021755 | 0.021755 | 0.021755 | 0.0 | 2.89 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.09 Other | | 0.06048 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22976 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 198.069 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 : 1724252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724252 -409.79195 -409.79195 98.152486 -420.16329 -143.56295 858.18369 -409.79195 0 1724300 -409.79552 -409.79552 -60.857553 -58.060644 -54.329374 -70.182641 -409.79552 0 1724400 -409.79559 -409.79559 0.20350508 2.1461693 -1.7602824 0.22462842 -409.79559 0 1724500 -409.7956 -409.7956 -0.24545742 -0.35745952 -0.62138284 0.24247009 -409.7956 0 1724600 -409.7956 -409.7956 0.026498886 0.028469957 0.012936684 0.038090017 -409.7956 0 1724700 -409.7956 -409.7956 -4.5662125e-05 -4.5924055e-05 -4.5514488e-05 -4.5547831e-05 -409.7956 0 1724800 -409.7956 -409.7956 -5.5360543e-08 -5.0290731e-08 -4.8945385e-08 -6.6845514e-08 -409.7956 0 1724810 -409.7956 -409.7956 4.3935207e-08 7.6873835e-08 1.077354e-07 -5.2803619e-08 -409.7956 0 Loop time of 0.66218 on 1 procs for 558 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.791953617 -409.795596057 -409.795596057 Force two-norm initial, final = 0.866923 1.29524e-10 Force max component initial, final = 0.735691 9.23677e-11 Final line search alpha, max atom move = 1 9.23677e-11 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55421 | 0.55421 | 0.55421 | 0.0 | 83.69 Neigh | 0.033921 | 0.033921 | 0.033921 | 0.0 | 5.12 Comm | 0.019859 | 0.019859 | 0.019859 | 0.0 | 3.00 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.08 Other | | 0.0535 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22956 ave 22956 max 22956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22956 Ave neighs/atom = 197.897 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 : 1724810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724810 -409.72687 -409.72687 83.914607 -365.76013 -124.28631 741.79026 -409.72687 0 1724900 -409.72955 -409.72955 3.30344 5.1578142 2.3964986 2.3560073 -409.72955 0 1725000 -409.72956 -409.72956 -0.51257766 0.40512104 -0.51740642 -1.4254476 -409.72956 0 1725100 -409.72956 -409.72956 -0.092197211 -0.21285316 -0.22947228 0.1657338 -409.72956 0 1725200 -409.72957 -409.72957 -0.032833805 -0.033959801 -0.034330916 -0.030210696 -409.72957 0 1725300 -409.72957 -409.72957 4.3269866e-05 -0.00019913752 -0.00017877033 0.00050771745 -409.72957 0 1725400 -409.72957 -409.72957 1.9949378e-06 1.5568277e-05 2.0678018e-05 -3.0261482e-05 -409.72957 0 1725500 -409.72957 -409.72957 -2.9279787e-07 -1.6642976e-07 -6.8680042e-08 -6.4328379e-07 -409.72957 0 1725600 -409.72957 -409.72957 -1.7687111e-08 -1.0710283e-08 -2.1563134e-08 -2.0787914e-08 -409.72957 0 1725700 -409.72957 -409.72957 1.2507136e-09 8.0254512e-10 1.2580093e-10 2.8237949e-09 -409.72957 0 1725708 -409.72957 -409.72957 8.9202244e-09 7.5140022e-09 1.102167e-08 8.2250011e-09 -409.72957 0 Loop time of 1.02758 on 1 procs for 898 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.726867276 -409.72956501 -409.72956501 Force two-norm initial, final = 0.750381 1.35064e-11 Force max component initial, final = 0.635996 9.45068e-12 Final line search alpha, max atom move = 1 9.45068e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88242 | 0.88242 | 0.88242 | 0.0 | 85.87 Neigh | 0.030155 | 0.030155 | 0.030155 | 0.0 | 2.93 Comm | 0.02914 | 0.02914 | 0.02914 | 0.0 | 2.84 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.08 Other | | 0.08484 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22976 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 198.069 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1725708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725708 -409.67319 -409.67319 72.356229 -297.00209 -103.74717 617.81795 -409.67319 0 1725800 -409.67503 -409.67503 3.4750067 6.5052674 22.015603 -18.09585 -409.67503 0 1725900 -409.67503 -409.67503 -0.32157546 -0.2434546 -0.051493909 -0.66977787 -409.67503 0 1726000 -409.67503 -409.67503 -0.2441621 -0.64113702 -0.10250999 0.011160702 -409.67503 0 1726100 -409.67503 -409.67503 -0.00079656046 -0.00019353671 0.00037658528 -0.00257273 -409.67503 0 1726184 -409.67503 -409.67503 -2.7414165e-08 -5.9527421e-07 6.6922143e-07 -1.5618971e-07 -409.67503 0 Loop time of 0.546578 on 1 procs for 476 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.673189394 -409.675031723 -409.675031723 Force two-norm initial, final = 0.621968 2.87628e-09 Force max component initial, final = 0.529768 7.27367e-10 Final line search alpha, max atom move = 1 7.27367e-10 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46797 | 0.46797 | 0.46797 | 0.0 | 85.62 Neigh | 0.018694 | 0.018694 | 0.018694 | 0.0 | 3.42 Comm | 0.015228 | 0.015228 | 0.015228 | 0.0 | 2.79 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.09 Other | | 0.04405 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23008 ave 23008 max 23008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23008 Ave neighs/atom = 198.345 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1726184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726184 -409.63158 -409.63158 58.079739 -222.83033 -85.199976 482.26953 -409.63158 0 1726200 -409.63257 -409.63257 48.606302 172.70514 -36.341786 9.4555511 -409.63257 0 1726300 -409.63269 -409.63269 -1.103753 -2.4602391 -1.9611565 1.1101365 -409.63269 0 1726400 -409.63269 -409.63269 -1.4049642 -0.98618763 -2.0611495 -1.1675555 -409.63269 0 1726500 -409.63269 -409.63269 -0.29323324 0.22738803 -0.89768473 -0.20940303 -409.63269 0 1726600 -409.63269 -409.63269 -0.0095646858 -0.0076837134 -0.011139891 -0.0098704528 -409.63269 0 1726700 -409.63269 -409.63269 -0.0019041693 -0.0031208264 -0.0032544669 0.00066278547 -409.63269 0 1726800 -409.63269 -409.63269 -0.0017143426 -0.0023702474 -0.0016508909 -0.0011218895 -409.63269 0 1726900 -409.63269 -409.63269 0.00098265153 0.00085059244 0.00099983119 0.001097531 -409.63269 0 1727000 -409.63269 -409.63269 -1.0994631e-08 4.2434949e-08 -3.9240179e-08 -3.6178662e-08 -409.63269 0 1727051 -409.63269 -409.63269 3.7054922e-09 5.7597189e-09 8.8089835e-10 4.4758592e-09 -409.63269 0 Loop time of 1.03453 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 = -409.631577313 -409.632689258 -409.632689258 Force two-norm initial, final = 0.482728 1.11024e-11 Force max component initial, final = 0.41358 4.94035e-12 Final line search alpha, max atom move = 1 4.94035e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88836 | 0.88836 | 0.88836 | 0.0 | 85.87 Neigh | 0.029111 | 0.029111 | 0.029111 | 0.0 | 2.81 Comm | 0.029175 | 0.029175 | 0.029175 | 0.0 | 2.82 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.08 Other | | 0.08683 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23008 ave 23008 max 23008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23008 Ave neighs/atom = 198.345 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 : 1727051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727051 -409.60242 -409.60242 41.087786 -146.06646 -68.799708 338.12952 -409.60242 0 1727100 -409.60296 -409.60296 -0.10373477 1.9520436 -0.036536786 -2.2267111 -409.60296 0 1727200 -409.60297 -409.60297 0.30525497 1.6108542 -0.15829245 -0.53679681 -409.60297 0 1727300 -409.60297 -409.60297 -1.0962589 -1.8221765 -1.4436776 -0.022922595 -409.60297 0 1727400 -409.60297 -409.60297 -0.045071456 0.003996053 0.065754801 -0.20496522 -409.60297 0 1727500 -409.60297 -409.60297 0.030708637 0.030115134 0.030233573 0.031777203 -409.60297 0 1727600 -409.60297 -409.60297 3.7577281e-05 0.00011080841 -4.6296831e-07 2.3863967e-06 -409.60297 0 1727667 -409.60297 -409.60297 -9.1200226e-05 -0.00018962254 -0.00014973393 6.5755789e-05 -409.60297 0 Loop time of 0.722641 on 1 procs for 616 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.602420921 -409.602968738 -409.602968738 Force two-norm initial, final = 0.336385 2.15939e-07 Force max component initial, final = 0.289993 1.62649e-07 Final line search alpha, max atom move = 1 1.62649e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62605 | 0.62605 | 0.62605 | 0.0 | 86.63 Neigh | 0.014523 | 0.014523 | 0.014523 | 0.0 | 2.01 Comm | 0.020124 | 0.020124 | 0.020124 | 0.0 | 2.78 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.09 Other | | 0.06119 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23036 ave 23036 max 23036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23036 Ave neighs/atom = 198.586 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 : 1727667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727667 -409.58595 -409.58595 22.800346 -67.644135 -53.822248 189.86742 -409.58595 0 1727700 -409.58612 -409.58612 -0.77546747 0.40173046 -3.2098332 0.48170037 -409.58612 0 1727800 -409.58613 -409.58613 0.11659911 -1.3936453 0.047835776 1.6956069 -409.58613 0 1727900 -409.58613 -409.58613 -0.00057354617 -0.068471954 0.31494535 -0.24819403 -409.58613 0 1728000 -409.58613 -409.58613 0.10886673 0.19642066 0.28125794 -0.15107841 -409.58613 0 1728100 -409.58613 -409.58613 0.012016121 -0.026119304 0.013712964 0.048454702 -409.58613 0 1728200 -409.58613 -409.58613 0.00010938656 0.00016985544 0.00043757844 -0.00027927422 -409.58613 0 1728300 -409.58613 -409.58613 7.0521177e-05 0.00014130143 -0.00036073819 0.00043100029 -409.58613 0 1728400 -409.58613 -409.58613 -2.6505837e-06 6.4215573e-07 -5.5061035e-07 -8.0432965e-06 -409.58613 0 1728464 -409.58613 -409.58613 2.9468625e-08 5.9450527e-08 -3.5322811e-08 6.4278159e-08 -409.58613 0 Loop time of 0.88591 on 1 procs for 797 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.585951349 -409.586129439 -409.586129439 Force two-norm initial, final = 0.187684 8.80834e-11 Force max component initial, final = 0.162847 5.51283e-11 Final line search alpha, max atom move = 1 5.51283e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77362 | 0.77362 | 0.77362 | 0.0 | 87.32 Neigh | 0.011992 | 0.011992 | 0.011992 | 0.0 | 1.35 Comm | 0.024314 | 0.024314 | 0.024314 | 0.0 | 2.74 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.09 Other | | 0.07498 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23024 ave 23024 max 23024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23024 Ave neighs/atom = 198.483 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1728464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728464 -409.5823 -409.5823 4.3774721 11.703349 -39.65519 41.084258 -409.5823 0 1728500 -409.58231 -409.58231 0.012927501 -2.6322835 2.4013873 0.26967865 -409.58231 0 1728600 -409.58232 -409.58232 -0.30966168 -0.42294377 -0.95999294 0.45395165 -409.58232 0 1728700 -409.58232 -409.58232 -0.099624648 -0.23430451 -0.19129905 0.12672961 -409.58232 0 1728800 -409.58232 -409.58232 0.042059055 -0.21814152 0.65230003 -0.30798134 -409.58232 0 1728900 -409.58232 -409.58232 0.09241177 0.066290721 0.095476007 0.11546858 -409.58232 0 1729000 -409.58232 -409.58232 -0.007033842 0.0039580743 -0.019252423 -0.0058071769 -409.58232 0 1729100 -409.58232 -409.58232 0.00072086813 0.011371025 -0.0040427506 -0.0051656705 -409.58232 0 1729200 -409.58232 -409.58232 -0.00031606764 -0.0015137124 -0.0018444829 0.0024099924 -409.58232 0 1729280 -409.58232 -409.58232 0.00050645274 0.00075141141 0.0010562927 -0.00028834584 -409.58232 0 Loop time of 0.886464 on 1 procs for 816 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.582299854 -409.582315365 -409.582315365 Force two-norm initial, final = 0.0527297 1.16533e-06 Force max component initial, final = 0.0352387 9.06032e-07 Final line search alpha, max atom move = 1 9.06032e-07 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78512 | 0.78512 | 0.78512 | 0.0 | 88.57 Neigh | 0.00126 | 0.00126 | 0.00126 | 0.0 | 0.14 Comm | 0.023983 | 0.023983 | 0.023983 | 0.0 | 2.71 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.08 Other | | 0.07524 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23024 ave 23024 max 23024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23024 Ave neighs/atom = 198.483 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1729280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729280 -409.59152 -409.59152 -13.158336 91.404154 -25.748032 -105.13113 -409.59152 0 1729300 -409.59158 -409.59158 1.470409 0.44207894 6.2014764 -2.2323283 -409.59158 0 1729400 -409.59158 -409.59158 1.1026455 -0.20461119 -0.063417438 3.5759651 -409.59158 0 1729500 -409.59159 -409.59159 -0.04279501 0.33185555 0.40155142 -0.861792 -409.59159 0 1729600 -409.59159 -409.59159 -0.44671602 -0.17216708 -0.16158487 -1.0063961 -409.59159 0 1729700 -409.59159 -409.59159 0.16690542 0.064275326 0.30215016 0.13429078 -409.59159 0 1729800 -409.59159 -409.59159 -0.014656695 -0.0049433909 -0.010216086 -0.028810609 -409.59159 0 1729900 -409.59159 -409.59159 -0.0020905117 0.00062568898 -0.0030401583 -0.0038570657 -409.59159 0 1729967 -409.59159 -409.59159 0.0047335391 -0.0090169182 0.0011536884 0.022063847 -409.59159 0 Loop time of 0.786521 on 1 procs for 687 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.5915232 -409.591585208 -409.591585208 Force two-norm initial, final = 0.125754 2.1951e-05 Force max component initial, final = 0.0901735 1.89252e-05 Final line search alpha, max atom move = 1 1.89252e-05 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68102 | 0.68102 | 0.68102 | 0.0 | 86.59 Neigh | 0.016453 | 0.016453 | 0.016453 | 0.0 | 2.09 Comm | 0.021963 | 0.021963 | 0.021963 | 0.0 | 2.79 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.10 Other | | 0.06613 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22996 ave 22996 max 22996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22996 Ave neighs/atom = 198.241 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 : 1729967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729967 -409.61361 -409.61361 -28.821226 170.98834 -11.574295 -245.87772 -409.61361 0 1730000 -409.6139 -409.6139 9.5580805 5.7686715 3.6978905 19.20768 -409.6139 0 1730100 -409.61392 -409.61392 7.4582864 9.7129433 10.312068 2.3498473 -409.61392 0 1730200 -409.61392 -409.61392 1.4174137 2.8752664 3.2927146 -1.91574 -409.61392 0 1730300 -409.61392 -409.61392 -0.24691914 0.12464734 0.17725998 -1.0426647 -409.61392 0 1730400 -409.61392 -409.61392 0.080538249 0.040576249 0.14784025 0.05319825 -409.61392 0 1730401 -409.61392 -409.61392 -0.00063475059 -0.062380225 -0.020688019 0.081163993 -409.61392 0 Loop time of 0.553494 on 1 procs for 434 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.613608401 -409.613919161 -409.613919161 Force two-norm initial, final = 0.267131 9.3922e-05 Force max component initial, final = 0.210891 6.96192e-05 Final line search alpha, max atom move = 1 6.96192e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43179 | 0.43179 | 0.43179 | 0.0 | 78.01 Neigh | 0.060692 | 0.060692 | 0.060692 | 0.0 | 10.97 Comm | 0.017848 | 0.017848 | 0.017848 | 0.0 | 3.22 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.08 Other | | 0.0426 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22992 ave 22992 max 22992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22992 Ave neighs/atom = 198.207 Neighbor list builds = 122 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 : 1730401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730401 -409.64846 -409.64846 -41.593238 250.03166 3.390039 -378.20141 -409.64846 0 1730500 -409.6492 -409.6492 -4.5036234 -8.1014656 -6.141963 0.73255839 -409.6492 0 1730600 -409.6492 -409.6492 0.21633507 -0.033446255 -0.14670554 0.82915701 -409.6492 0 1730700 -409.6492 -409.6492 0.40414756 0.03693331 0.0052308627 1.1702785 -409.6492 0 1730800 -409.6492 -409.6492 -0.0033604417 -0.049957958 0.073851047 -0.033974413 -409.6492 0 1730900 -409.6492 -409.6492 -0.18791439 -0.1375184 -0.1584596 -0.26776517 -409.6492 0 1731000 -409.6492 -409.6492 0.0045954816 0.020610299 0.010060915 -0.016884769 -409.6492 0 1731100 -409.6492 -409.6492 0.00097284875 0.00084180466 0.00027618335 0.0018005583 -409.6492 0 1731200 -409.6492 -409.6492 9.5687637e-08 1.3668516e-06 -1.0576225e-06 -2.2166196e-08 -409.6492 0 1731271 -409.6492 -409.6492 -8.4002895e-09 -6.9432713e-09 -5.0427348e-09 -1.3214863e-08 -409.6492 0 Loop time of 1.01117 on 1 procs for 870 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.64845738 -409.649203471 -409.649203471 Force two-norm initial, final = 0.404689 1.73564e-11 Force max component initial, final = 0.324372 1.13351e-11 Final line search alpha, max atom move = 1 1.13351e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86819 | 0.86819 | 0.86819 | 0.0 | 85.86 Neigh | 0.027181 | 0.027181 | 0.027181 | 0.0 | 2.69 Comm | 0.028693 | 0.028693 | 0.028693 | 0.0 | 2.84 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.09 Other | | 0.08604 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23012 ave 23012 max 23012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23012 Ave neighs/atom = 198.379 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 : 1731271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731271 -409.69585 -409.69585 -50.286354 328.3347 19.810146 -499.00391 -409.69585 0 1731300 -409.69708 -409.69708 -17.007705 -36.396984 -59.812147 45.186015 -409.69708 0 1731400 -409.69718 -409.69718 5.3059888 -7.192244 -0.17244822 23.282659 -409.69718 0 1731500 -409.69719 -409.69719 2.7992347 1.159022 0.81673478 6.4219473 -409.69719 0 1731600 -409.69719 -409.69719 0.12907952 0.45451509 0.47594705 -0.54322358 -409.69719 0 1731700 -409.69719 -409.69719 0.26966406 0.41377926 0.48002785 -0.084814923 -409.69719 0 1731800 -409.69719 -409.69719 0.89835192 0.9237956 0.95994864 0.81131151 -409.69719 0 1731900 -409.69719 -409.69719 -0.017721398 -0.028646901 -0.0067976865 -0.017719607 -409.69719 0 1731922 -409.69719 -409.69719 0.0075209836 0.01231555 0.027747085 -0.017499684 -409.69719 0 Loop time of 0.862347 on 1 procs for 651 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.695849402 -409.697191007 -409.697191007 Force two-norm initial, final = 0.533877 3.49818e-05 Force max component initial, final = 0.427953 2.37959e-05 Final line search alpha, max atom move = 1 2.37959e-05 Iterations, force evaluations = 651 1301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63609 | 0.63609 | 0.63609 | 0.0 | 73.76 Neigh | 0.1337 | 0.1337 | 0.1337 | 0.0 | 15.50 Comm | 0.029687 | 0.029687 | 0.029687 | 0.0 | 3.44 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.08 Other | | 0.06205 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22996 ave 22996 max 22996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22996 Ave neighs/atom = 198.241 Neighbor list builds = 252 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1731922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731922 -409.75538 -409.75538 -52.626817 406.55489 38.488237 -602.92358 -409.75538 0 1732000 -409.75739 -409.75739 -15.740716 5.7830746 -3.1698984 -49.835325 -409.75739 0 1732100 -409.75743 -409.75743 -3.0773599 -1.6102513 0.37445968 -7.996288 -409.75743 0 1732200 -409.75743 -409.75743 -0.12425246 -1.2879852 -1.4021921 2.3174199 -409.75743 0 1732300 -409.75743 -409.75743 0.51892781 1.0657744 1.4550693 -0.96406033 -409.75743 0 1732400 -409.75743 -409.75743 0.019872068 0.036789621 0.022794035 3.254595e-05 -409.75743 0 1732439 -409.75743 -409.75743 -0.014881043 0.0014290582 -0.032289169 -0.013783017 -409.75743 0 Loop time of 0.701658 on 1 procs for 517 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.7553756 -409.757433143 -409.757433143 Force two-norm initial, final = 0.650846 3.05995e-05 Force max component initial, final = 0.517031 2.76886e-05 Final line search alpha, max atom move = 1 2.76886e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51581 | 0.51581 | 0.51581 | 0.0 | 73.51 Neigh | 0.11048 | 0.11048 | 0.11048 | 0.0 | 15.75 Comm | 0.023867 | 0.023867 | 0.023867 | 0.0 | 3.40 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.07 Other | | 0.05086 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 224 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 : 1732439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732439 -409.82612 -409.82612 -78.374604 441.00389 54.954811 -731.08251 -409.82612 0 1732500 -409.829 -409.829 -13.521399 -19.747787 -33.866688 13.05028 -409.829 0 1732600 -409.82906 -409.82906 -2.6887693 -3.4140591 -2.344832 -2.3074169 -409.82906 0 1732700 -409.82906 -409.82906 -0.80275519 -0.95537272 -0.44446863 -1.0084242 -409.82906 0 1732800 -409.82906 -409.82906 -0.020136328 -0.012015866 -0.022684216 -0.025708901 -409.82906 0 1732900 -409.82906 -409.82906 3.6151834e-05 0.00031706473 -0.00032543973 0.0001168305 -409.82906 0 1733000 -409.82906 -409.82906 0.00013532187 0.00049148181 -0.00025854852 0.00017303232 -409.82906 0 1733100 -409.82906 -409.82906 7.7109294e-05 7.0385789e-05 9.1719734e-05 6.9222359e-05 -409.82906 0 1733137 -409.82906 -409.82906 -9.7596502e-06 -2.2151285e-05 5.9165985e-07 -7.719325e-06 -409.82906 0 Loop time of 0.813492 on 1 procs for 698 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.826124868 -409.829063799 -409.829063799 Force two-norm initial, final = 0.764821 5.909e-08 Force max component initial, final = 0.626868 1.89856e-08 Final line search alpha, max atom move = 1 1.89856e-08 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67013 | 0.67013 | 0.67013 | 0.0 | 82.38 Neigh | 0.051809 | 0.051809 | 0.051809 | 0.0 | 6.37 Comm | 0.024871 | 0.024871 | 0.024871 | 0.0 | 3.06 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.08 Other | | 0.06585 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1733137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733137 -409.90646 -409.90646 -110.71685 449.26424 73.433646 -854.84842 -409.90646 0 1733200 -409.91027 -409.91027 -26.679268 -24.910738 -20.507172 -34.619894 -409.91027 0 1733300 -409.91034 -409.91034 -13.291068 -16.72904 -18.098475 -5.0456897 -409.91034 0 1733400 -409.91034 -409.91034 -2.7974683 -5.3256769 -6.2949914 3.2282633 -409.91034 0 1733500 -409.91034 -409.91034 -1.966466 -0.68443765 -2.3895147 -2.8254456 -409.91034 0 1733600 -409.91034 -409.91034 -0.16815719 -0.2905666 -0.38379009 0.16988513 -409.91034 0 1733700 -409.91034 -409.91034 0.10732803 -0.047981013 -0.034516565 0.40448166 -409.91034 0 1733800 -409.91034 -409.91034 -0.022650469 0.0075126369 0.006165002 -0.081629046 -409.91034 0 1733900 -409.91034 -409.91034 -0.00099269702 -0.00064649024 -0.0010883033 -0.0012432975 -409.91034 0 1734000 -409.91034 -409.91034 -1.2605074e-05 -2.6006148e-05 -4.4223172e-05 3.2414099e-05 -409.91034 0 1734026 -409.91034 -409.91034 -1.8704555e-05 -3.1392739e-05 3.2589489e-05 -5.7310414e-05 -409.91034 0 Loop time of 1.05243 on 1 procs for 889 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.906462124 -409.910343917 -409.910343917 Force two-norm initial, final = 0.86574 6.28046e-08 Force max component initial, final = 0.732898 4.91468e-08 Final line search alpha, max atom move = 1 4.91468e-08 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82923 | 0.82923 | 0.82923 | 0.0 | 78.79 Neigh | 0.10858 | 0.10858 | 0.10858 | 0.0 | 10.32 Comm | 0.033451 | 0.033451 | 0.033451 | 0.0 | 3.18 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.08 Other | | 0.08017 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22785 ave 22785 max 22785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22785 Ave neighs/atom = 196.422 Neighbor list builds = 224 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1734026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734026 -409.99378 -409.99378 -177.93514 378.88596 90.159501 -1002.8509 -409.99378 0 1734100 -409.9988 -409.9988 4.6578304 -5.7495926 4.0883467 15.634737 -409.9988 0 1734200 -409.99882 -409.99882 0.19984656 -3.2276831 0.86175159 2.9654712 -409.99882 0 1734300 -409.99882 -409.99882 -0.48041235 -0.043393182 0.085250442 -1.4830943 -409.99882 0 1734400 -409.99882 -409.99882 0.0053071746 0.05476464 -0.0096463641 -0.029196752 -409.99882 0 1734500 -409.99882 -409.99882 -0.12587703 0.25385462 -0.16719115 -0.46429456 -409.99882 0 1734600 -409.99882 -409.99882 0.050130012 0.068137952 0.088879786 -0.0066277025 -409.99882 0 1734700 -409.99882 -409.99882 0.13315112 0.11784512 0.11850107 0.16310716 -409.99882 0 1734800 -409.99882 -409.99882 0.0088835521 0.0059875161 0.01043674 0.0102264 -409.99882 0 1734900 -409.99882 -409.99882 -0.00050104695 -0.0010391894 0.00010283361 -0.000566785 -409.99882 0 1735000 -409.99882 -409.99882 3.5369156e-06 2.9420028e-05 8.3536893e-06 -2.716297e-05 -409.99882 0 1735100 -409.99882 -409.99882 1.8344489e-07 2.2563186e-07 1.3906364e-07 1.8563916e-07 -409.99882 0 1735200 -409.99882 -409.99882 -2.7083637e-08 -9.6591751e-08 1.9476344e-08 -4.1355047e-09 -409.99882 0 1735300 -409.99882 -409.99882 -1.2495485e-08 -1.2574691e-08 -1.1427439e-08 -1.3484324e-08 -409.99882 0 1735325 -409.99882 -409.99882 6.5010527e-09 8.8440185e-09 3.2619615e-09 7.397178e-09 -409.99882 0 Loop time of 1.44631 on 1 procs for 1299 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.993781287 -409.998822675 -409.998822675 Force two-norm initial, final = 0.961264 1.23761e-11 Force max component initial, final = 0.85966 7.57738e-12 Final line search alpha, max atom move = 1 7.57738e-12 Iterations, force evaluations = 1299 2598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2409 | 1.2409 | 1.2409 | 0.0 | 85.80 Neigh | 0.04148 | 0.04148 | 0.04148 | 0.0 | 2.87 Comm | 0.041795 | 0.041795 | 0.041795 | 0.0 | 2.89 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.02 Modify | 0.0012984 | 0.0012984 | 0.0012984 | 0.0 | 0.09 Other | | 0.1205 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22793 ave 22793 max 22793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22793 Ave neighs/atom = 196.491 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1735325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735325 -410.08591 -410.08591 -279.28335 214.64601 95.267694 -1147.7638 -410.08591 0 1735400 -410.09204 -410.09204 -4.9963089 -2.3394145 -19.200924 6.5514121 -410.09204 0 1735500 -410.09211 -410.09211 11.293134 6.4173599 12.326815 15.135228 -410.09211 0 1735600 -410.09211 -410.09211 1.635958 3.9170859 3.2232639 -2.2324759 -410.09211 0 1735700 -410.09211 -410.09211 -0.02923643 -0.033043674 -0.062287238 0.0076216212 -410.09211 0 1735792 -410.09211 -410.09211 -0.00018845279 -0.00015072117 5.3840405e-05 -0.00046847761 -410.09211 0 Loop time of 0.584058 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 = -410.085911836 -410.092112393 -410.092112393 Force two-norm initial, final = 1.04613 6.46704e-07 Force max component initial, final = 0.983667 4.01589e-07 Final line search alpha, max atom move = 1 4.01589e-07 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45991 | 0.45991 | 0.45991 | 0.0 | 78.74 Neigh | 0.060232 | 0.060232 | 0.060232 | 0.0 | 10.31 Comm | 0.018486 | 0.018486 | 0.018486 | 0.0 | 3.17 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.01 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.09 Other | | 0.04484 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22800 ave 22800 max 22800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22800 Ave neighs/atom = 196.552 Neighbor list builds = 126 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1735792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735792 -410.18126 -410.18126 -373.85289 6.81964 116.33319 -1244.7115 -410.18126 0 1735800 -410.18627 -410.18627 222.31556 122.34461 339.54164 205.06043 -410.18627 0 1735900 -410.18826 -410.18826 -7.3685971 -4.0868626 -9.4976695 -8.5212592 -410.18826 0 1736000 -410.18829 -410.18829 2.3037433 3.443008 2.482301 0.98592097 -410.18829 0 1736100 -410.18829 -410.18829 -0.7015966 1.00029 -0.60078342 -2.5042963 -410.18829 0 1736200 -410.18829 -410.18829 0.80431381 0.47721866 1.4905874 0.44513541 -410.18829 0 1736300 -410.18829 -410.18829 0.17167721 0.50803731 0.25369863 -0.24670432 -410.18829 0 1736400 -410.18829 -410.18829 0.10761529 -0.0039214251 0.24800658 0.078760717 -410.18829 0 1736500 -410.18829 -410.18829 -0.14481727 -0.19902336 -0.1430272 -0.092401232 -410.18829 0 1736600 -410.18829 -410.18829 0.032432682 0.04573355 0.023161804 0.028402692 -410.18829 0 1736700 -410.18829 -410.18829 -0.0012918271 -0.034517329 0.0094422077 0.02119964 -410.18829 0 1736798 -410.18829 -410.18829 -0.00075120496 -0.0062978827 0.00099417925 0.0030500885 -410.18829 0 Loop time of 1.14515 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 = -410.181257297 -410.188292946 -410.188292946 Force two-norm initial, final = 1.11411 6.81015e-06 Force max component initial, final = 1.06644 5.39326e-06 Final line search alpha, max atom move = 1 5.39326e-06 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9795 | 0.9795 | 0.9795 | 0.0 | 85.53 Neigh | 0.03564 | 0.03564 | 0.03564 | 0.0 | 3.11 Comm | 0.032845 | 0.032845 | 0.032845 | 0.0 | 2.87 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.02 Modify | 0.00104 | 0.00104 | 0.00104 | 0.0 | 0.09 Other | | 0.09591 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22792 ave 22792 max 22792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22792 Ave neighs/atom = 196.483 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 : 1736798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736798 -410.27788 -410.27788 -416.50074 -180.16719 144.92555 -1214.2606 -410.27788 0 1736800 -410.27831 -410.27831 -106.65543 -182.63701 -182.4973 45.168016 -410.27831 0 1736900 -410.28462 -410.28462 -42.819646 -45.765006 -41.97087 -40.723063 -410.28462 0 1737000 -410.28465 -410.28465 -6.4352151 -2.8486508 -2.8673713 -13.589623 -410.28465 0 1737100 -410.28465 -410.28465 0.023314935 -0.037519156 0.030411084 0.077052877 -410.28465 0 1737200 -410.28465 -410.28465 -0.0042026876 0.0094279768 -0.021549192 -0.00048684701 -410.28465 0 1737300 -410.28465 -410.28465 -0.0074725452 -0.0041328708 -0.0085401844 -0.0097445803 -410.28465 0 1737400 -410.28465 -410.28465 -0.001632223 -0.00041859417 -0.0065269576 0.0020488829 -410.28465 0 1737500 -410.28465 -410.28465 -0.00046802889 -0.00041408924 -0.0005281003 -0.00046189711 -410.28465 0 1737600 -410.28465 -410.28465 -1.3191747e-05 -1.9567314e-05 7.0690388e-07 -2.0714831e-05 -410.28465 0 1737700 -410.28465 -410.28465 -1.177578e-07 -1.8691624e-07 -1.1846596e-07 -4.78912e-08 -410.28465 0 1737800 -410.28465 -410.28465 7.0234051e-08 5.5227502e-08 9.6953865e-08 5.8520787e-08 -410.28465 0 1737848 -410.28465 -410.28465 4.8353298e-10 -1.3496242e-09 -3.8360217e-10 3.1838253e-09 -410.28465 0 Loop time of 1.28229 on 1 procs for 1050 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.277882537 -410.284649372 -410.284649372 Force two-norm initial, final = 1.10102 3.94956e-12 Force max component initial, final = 1.03996 2.72725e-12 Final line search alpha, max atom move = 1 2.72725e-12 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0695 | 1.0695 | 1.0695 | 0.0 | 83.41 Neigh | 0.064771 | 0.064771 | 0.064771 | 0.0 | 5.05 Comm | 0.038155 | 0.038155 | 0.038155 | 0.0 | 2.98 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.02 Modify | 0.0011137 | 0.0011137 | 0.0011137 | 0.0 | 0.09 Other | | 0.1084 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 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 : 1737848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737848 -410.36838 -410.36838 -380.71525 -257.59102 186.29063 -1070.8453 -410.36838 0 1737900 -410.37356 -410.37356 80.782347 74.201527 133.4728 34.672712 -410.37356 0 1738000 -410.37374 -410.37374 -1.0066825 -14.507176 13.207984 -1.7208556 -410.37374 0 1738100 -410.37374 -410.37374 -0.34958211 -0.25244166 -0.39098157 -0.40532312 -410.37374 0 1738200 -410.37374 -410.37374 -0.16154296 -0.51788556 -0.93339247 0.96664916 -410.37374 0 1738300 -410.37374 -410.37374 -0.13815674 -0.25013887 -0.0037377446 -0.16059361 -410.37374 0 1738400 -410.37374 -410.37374 -0.10394582 -0.12224782 -0.055710516 -0.13387911 -410.37374 0 1738500 -410.37374 -410.37374 -0.084305629 -0.052052805 -0.11591205 -0.084952029 -410.37374 0 1738600 -410.37374 -410.37374 0.014859662 -0.027051777 0.048172063 0.0234587 -410.37374 0 1738700 -410.37374 -410.37374 0.0098309351 0.014914881 -0.0019339426 0.016511867 -410.37374 0 1738800 -410.37374 -410.37374 0.01012313 0.0051463556 0.018495022 0.0067280128 -410.37374 0 1738900 -410.37374 -410.37374 0.0016017216 0.0040725022 0.0024968155 -0.001764153 -410.37374 0 1739000 -410.37374 -410.37374 1.1829497e-05 1.4937299e-05 -1.1037344e-05 3.1588537e-05 -410.37374 0 1739100 -410.37374 -410.37374 1.4319023e-06 1.314727e-06 2.6969749e-06 2.8400497e-07 -410.37374 0 1739200 -410.37374 -410.37374 -2.2067454e-08 -2.1150546e-08 -2.509549e-08 -1.9956325e-08 -410.37374 0 1739221 -410.37374 -410.37374 8.8125032e-09 3.8669864e-08 9.7486224e-09 -2.1980976e-08 -410.37374 0 Loop time of 1.59252 on 1 procs for 1373 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.368380244 -410.373738236 -410.373738236 Force two-norm initial, final = 0.994811 4.24214e-11 Force max component initial, final = 0.916795 3.3098e-11 Final line search alpha, max atom move = 1 3.3098e-11 Iterations, force evaluations = 1373 2746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3664 | 1.3664 | 1.3664 | 0.0 | 85.80 Neigh | 0.041802 | 0.041802 | 0.041802 | 0.0 | 2.62 Comm | 0.045478 | 0.045478 | 0.045478 | 0.0 | 2.86 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.02 Modify | 0.0013716 | 0.0013716 | 0.0013716 | 0.0 | 0.09 Other | | 0.1371 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22828 ave 22828 max 22828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22828 Ave neighs/atom = 196.793 Neighbor list builds = 79 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1739221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739221 -410.44374 -410.44374 -312.99601 -285.14947 204.40901 -858.24758 -410.44374 0 1739300 -410.44722 -410.44722 -3.7418913 -19.380624 10.448362 -2.2934129 -410.44722 0 1739400 -410.44724 -410.44724 1.2697059 3.1426526 1.2191671 -0.55270191 -410.44724 0 1739500 -410.44724 -410.44724 1.5004294 0.67497067 1.4031202 2.4231972 -410.44724 0 1739600 -410.44724 -410.44724 0.20752664 -0.20493138 -0.45463302 1.2821443 -410.44724 0 1739700 -410.44724 -410.44724 0.066893587 0.18016974 0.17187459 -0.15136357 -410.44724 0 1739798 -410.44724 -410.44724 -0.027485766 -0.026104371 -0.039655185 -0.016697742 -410.44724 0 Loop time of 0.647796 on 1 procs for 577 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.443736445 -410.447241427 -410.447241427 Force two-norm initial, final = 0.82458 5.21382e-05 Force max component initial, final = 0.734566 3.39257e-05 Final line search alpha, max atom move = 1 3.39257e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55048 | 0.55048 | 0.55048 | 0.0 | 84.98 Neigh | 0.024722 | 0.024722 | 0.024722 | 0.0 | 3.82 Comm | 0.018626 | 0.018626 | 0.018626 | 0.0 | 2.88 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.08 Other | | 0.05333 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22828 ave 22828 max 22828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22828 Ave neighs/atom = 196.793 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 : 1739798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739798 -410.49718 -410.49718 -212.4164 -309.09284 259.9216 -588.07796 -410.49718 0 1739800 -410.49733 -410.49733 -44.555832 -72.004898 -105.83706 44.174461 -410.49733 0 1739900 -410.49888 -410.49888 -5.3981849 -2.4086974 -3.8808632 -9.904994 -410.49888 0 1740000 -410.49889 -410.49889 -6.2056066 -4.679765 -4.3235475 -9.6135073 -410.49889 0 1740100 -410.49889 -410.49889 1.6342223 1.2622124 1.1982006 2.4422537 -410.49889 0 1740200 -410.49889 -410.49889 -0.17368029 -0.11044042 -0.39460907 -0.015991374 -410.49889 0 1740300 -410.49889 -410.49889 0.028640234 0.021405399 0.019531346 0.044983956 -410.49889 0 1740400 -410.49889 -410.49889 0.036637787 0.072841545 0.049477409 -0.012405594 -410.49889 0 1740500 -410.49889 -410.49889 0.048284314 0.043614918 0.053732848 0.047505176 -410.49889 0 1740600 -410.49889 -410.49889 -0.012964752 0.0049269343 0.00027277809 -0.044093968 -410.49889 0 1740700 -410.49889 -410.49889 -0.0031264987 -0.0036394683 -0.0028937546 -0.0028462732 -410.49889 0 1740737 -410.49889 -410.49889 -0.00025173533 -3.7648494e-05 0.00015543793 -0.00087299542 -410.49889 0 Loop time of 1.09955 on 1 procs for 939 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.497180823 -410.498887258 -410.498887258 Force two-norm initial, final = 0.630087 1.19292e-06 Force max component initial, final = 0.50322 7.47112e-07 Final line search alpha, max atom move = 1 7.47112e-07 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92171 | 0.92171 | 0.92171 | 0.0 | 83.83 Neigh | 0.05388 | 0.05388 | 0.05388 | 0.0 | 4.90 Comm | 0.032346 | 0.032346 | 0.032346 | 0.0 | 2.94 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.02 Modify | 0.00094438 | 0.00094438 | 0.00094438 | 0.0 | 0.09 Other | | 0.09046 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22824 ave 22824 max 22824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22824 Ave neighs/atom = 196.759 Neighbor list builds = 106 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1740737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740737 -410.52485 -410.52485 -100.33867 -325.88462 321.20614 -296.33753 -410.52485 0 1740800 -410.52531 -410.52531 -25.503855 -23.58464 -47.582777 -5.3441484 -410.52531 0 1740900 -410.52534 -410.52534 -4.202975 -4.940317 -8.89202 1.223412 -410.52534 0 1741000 -410.52535 -410.52535 -5.4555381 -8.1142936 -11.703674 3.4513529 -410.52535 0 1741100 -410.52535 -410.52535 -1.1542063 -2.8714902 -3.0454179 2.4542892 -410.52535 0 1741200 -410.52535 -410.52535 -0.22589105 -0.14610279 -0.083297211 -0.44827313 -410.52535 0 1741300 -410.52535 -410.52535 -0.55143211 -0.36128311 -0.23372405 -1.0592892 -410.52535 0 1741400 -410.52535 -410.52535 -0.52470896 -0.26800272 -0.059003402 -1.2471208 -410.52535 0 1741500 -410.52535 -410.52535 -0.48497916 -0.447238 -0.52122896 -0.48647051 -410.52535 0 1741600 -410.52535 -410.52535 0.042908128 0.12347025 0.05176626 -0.046512127 -410.52535 0 1741700 -410.52535 -410.52535 -0.0065954367 -0.0046311295 -0.0043819209 -0.01077326 -410.52535 0 1741800 -410.52535 -410.52535 7.8595584e-05 0.00012979362 -0.00084017845 0.00094617159 -410.52535 0 1741900 -410.52535 -410.52535 3.5397073e-07 6.7015158e-06 3.0665661e-06 -8.7061697e-06 -410.52535 0 1742000 -410.52535 -410.52535 9.5712463e-07 2.8997271e-06 -1.0767954e-06 1.0484422e-06 -410.52535 0 1742066 -410.52535 -410.52535 -1.6459754e-08 -3.2326918e-08 6.5597419e-08 -8.2649762e-08 -410.52535 0 Loop time of 1.58832 on 1 procs for 1329 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.524847608 -410.525347403 -410.525347403 Force two-norm initial, final = 0.473173 1.1672e-10 Force max component initial, final = 0.278822 7.07161e-11 Final line search alpha, max atom move = 1 7.07161e-11 Iterations, force evaluations = 1329 2658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3063 | 1.3063 | 1.3063 | 0.0 | 82.25 Neigh | 0.10217 | 0.10217 | 0.10217 | 0.0 | 6.43 Comm | 0.047881 | 0.047881 | 0.047881 | 0.0 | 3.01 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.02 Modify | 0.0013466 | 0.0013466 | 0.0013466 | 0.0 | 0.08 Other | | 0.1303 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22668 ave 22668 max 22668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22668 Ave neighs/atom = 195.414 Neighbor list builds = 204 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1742066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742066 -410.52731 -410.52731 10.624503 -323.03175 368.21857 -13.313313 -410.52731 0 1742100 -410.52742 -410.52742 7.2328026 8.6184453 4.7224378 8.3575246 -410.52742 0 1742200 -410.52742 -410.52742 -0.87640836 -0.88465145 -0.7879929 -0.95658074 -410.52742 0 1742300 -410.52743 -410.52743 0.053794671 0.026619302 0.019655185 0.11510953 -410.52743 0 1742367 -410.52743 -410.52743 0.0090136186 0.012311459 0.0054351037 0.009294293 -410.52743 0 Loop time of 0.321047 on 1 procs for 301 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.5273074 -410.527425342 -410.527425342 Force two-norm initial, final = 0.419736 3.35463e-05 Force max component initial, final = 0.315009 1.05354e-05 Final line search alpha, max atom move = 1 1.05354e-05 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28029 | 0.28029 | 0.28029 | 0.0 | 87.30 Neigh | 0.0047262 | 0.0047262 | 0.0047262 | 0.0 | 1.47 Comm | 0.0088971 | 0.0088971 | 0.0088971 | 0.0 | 2.77 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.09 Other | | 0.02677 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22648 ave 22648 max 22648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22648 Ave neighs/atom = 195.241 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 : 1742367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742367 -410.50879 -410.50879 72.978182 -401.84752 395.46231 225.31975 -410.50879 0 1742400 -410.50916 -410.50916 -11.072683 -4.3789883 -32.833267 3.9942045 -410.50916 0 1742500 -410.50918 -410.50918 -0.096931016 -0.18146697 -0.46770971 0.35838362 -410.50918 0 1742600 -410.50918 -410.50918 0.17042765 0.19431326 -0.40306944 0.72003911 -410.50918 0 1742700 -410.50918 -410.50918 -0.043021144 -0.043287347 0.068974259 -0.15475035 -410.50918 0 1742800 -410.50918 -410.50918 0.0085269802 0.12838671 0.33940343 -0.4422092 -410.50918 0 1742802 -410.50918 -410.50918 0.041830267 0.044165324 0.033472283 0.047853192 -410.50918 0 Loop time of 0.47418 on 1 procs for 435 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.508791393 -410.509176123 -410.509176123 Force two-norm initial, final = 0.52324 7.38495e-05 Force max component initial, final = 0.34378 4.09359e-05 Final line search alpha, max atom move = 1 4.09359e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4134 | 0.4134 | 0.4134 | 0.0 | 87.18 Neigh | 0.0073631 | 0.0073631 | 0.0073631 | 0.0 | 1.55 Comm | 0.013193 | 0.013193 | 0.013193 | 0.0 | 2.78 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.09 Other | | 0.0397 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22652 ave 22652 max 22652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22652 Ave neighs/atom = 195.276 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 : 1742802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742802 -410.53681 -410.53681 -97.275455 -11.122499 37.087928 -317.79179 -410.53681 0 1742900 -410.53731 -410.53731 -2.1133968 -1.8345919 -3.0761609 -1.4294377 -410.53731 0 1743000 -410.53731 -410.53731 -0.071871116 -0.050670594 0.11429099 -0.27923375 -410.53731 0 1743100 -410.53731 -410.53731 -0.0030465023 0.0027639982 -0.0059539232 -0.005949582 -410.53731 0 1743200 -410.53731 -410.53731 -0.00038650988 -0.00039650651 -0.0005281144 -0.00023490873 -410.53731 0 1743300 -410.53731 -410.53731 -1.8191524e-06 -2.6561257e-06 7.5615196e-08 -2.8769467e-06 -410.53731 0 1743400 -410.53731 -410.53731 -1.2653806e-07 3.9264021e-07 -7.8736602e-08 -6.935178e-07 -410.53731 0 1743442 -410.53731 -410.53731 -2.4658217e-08 4.1302759e-08 -4.5647305e-08 -6.9630105e-08 -410.53731 0 Loop time of 0.76056 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 = -410.536813306 -410.537314729 -410.537314729 Force two-norm initial, final = 0.286488 8.03624e-11 Force max component initial, final = 0.271885 5.95777e-11 Final line search alpha, max atom move = 1 5.95777e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65247 | 0.65247 | 0.65247 | 0.0 | 85.79 Neigh | 0.019966 | 0.019966 | 0.019966 | 0.0 | 2.63 Comm | 0.02168 | 0.02168 | 0.02168 | 0.0 | 2.85 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.09 Other | | 0.0656 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22652 ave 22652 max 22652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22652 Ave neighs/atom = 195.276 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 : 1743442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743442 -410.50666 -410.50666 112.84421 -436.79575 419.72077 355.60761 -410.50666 0 1743500 -410.50736 -410.50736 9.4341518 9.4382946 21.451772 -2.5876117 -410.50736 0 1743600 -410.50737 -410.50737 0.38244577 0.83315022 -0.26436915 0.57855624 -410.50737 0 1743700 -410.50737 -410.50737 -0.28765646 -0.5918552 0.016511629 -0.28762581 -410.50737 0 1743800 -410.50737 -410.50737 -0.0040689069 -0.012333555 -0.022945977 0.023072811 -410.50737 0 1743900 -410.50737 -410.50737 0.13895106 0.13400328 0.070850561 0.21199934 -410.50737 0 1744000 -410.50737 -410.50737 0.012277708 -0.0096536743 0.019616687 0.026870111 -410.50737 0 1744068 -410.50737 -410.50737 0.018762982 0.016202824 -0.0013602723 0.041446393 -410.50737 0 Loop time of 0.709633 on 1 procs for 626 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.50665957 -410.507374292 -410.507374292 Force two-norm initial, final = 0.608015 5.08479e-05 Force max component initial, final = 0.373671 3.54532e-05 Final line search alpha, max atom move = 1 3.54532e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60814 | 0.60814 | 0.60814 | 0.0 | 85.70 Neigh | 0.021827 | 0.021827 | 0.021827 | 0.0 | 3.08 Comm | 0.020207 | 0.020207 | 0.020207 | 0.0 | 2.85 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.09 Other | | 0.0587 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 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 : 1744068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744068 -410.46691 -410.46691 155.67399 -384.86359 393.71761 458.16795 -410.46691 0 1744100 -410.46788 -410.46788 -95.780297 -84.744456 -119.54479 -83.051643 -410.46788 0 1744200 -410.46792 -410.46792 -3.7966073 -3.2808581 -0.9450263 -7.1639374 -410.46792 0 1744300 -410.46792 -410.46792 -0.25651445 -1.1178899 -1.5300687 1.8784153 -410.46792 0 1744400 -410.46792 -410.46792 -0.14341199 -0.54215532 -0.35318477 0.46510411 -410.46792 0 1744500 -410.46792 -410.46792 0.031742016 0.055832062 -0.0052630019 0.044656989 -410.46792 0 1744600 -410.46792 -410.46792 0.021364625 0.011752233 0.041455562 0.01088608 -410.46792 0 1744700 -410.46792 -410.46792 0.028672268 0.047639222 0.012670944 0.025706637 -410.46792 0 1744800 -410.46792 -410.46792 -0.0065393882 -0.013787691 0.0030418893 -0.0088723633 -410.46792 0 1744900 -410.46792 -410.46792 -6.2560943e-05 -0.00047511551 -0.00037278302 0.0006602157 -410.46792 0 1745000 -410.46792 -410.46792 -9.2023772e-07 -6.8078318e-05 0.00014254013 -7.722253e-05 -410.46792 0 1745100 -410.46792 -410.46792 -8.498358e-08 4.5648273e-07 -4.4073101e-07 -2.7070245e-07 -410.46792 0 1745200 -410.46792 -410.46792 9.9184208e-10 7.2728113e-09 -2.1309328e-09 -2.1663522e-09 -410.46792 0 1745262 -410.46792 -410.46792 -1.8276275e-09 -2.1953661e-09 -3.8802269e-09 5.9271058e-10 -410.46792 0 Loop time of 1.34499 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 = -410.466914867 -410.467924597 -410.467924597 Force two-norm initial, final = 0.62412 4.8837e-12 Force max component initial, final = 0.391986 3.3192e-12 Final line search alpha, max atom move = 1 3.3192e-12 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1639 | 1.1639 | 1.1639 | 0.0 | 86.54 Neigh | 0.028939 | 0.028939 | 0.028939 | 0.0 | 2.15 Comm | 0.037567 | 0.037567 | 0.037567 | 0.0 | 2.79 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.02 Modify | 0.0011942 | 0.0011942 | 0.0011942 | 0.0 | 0.09 Other | | 0.1131 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22880 ave 22880 max 22880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22880 Ave neighs/atom = 197.241 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 : 1745262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745262 -410.42441 -410.42441 170.88058 -314.343 336.28747 490.69726 -410.42441 0 1745300 -410.42544 -410.42544 -7.5176006 3.2478008 -7.5978467 -18.202756 -410.42544 0 1745400 -410.42549 -410.42549 -0.7844157 -0.25362867 -1.3703265 -0.7292919 -410.42549 0 1745500 -410.42549 -410.42549 -0.411256 0.21530785 -0.65974465 -0.78933119 -410.42549 0 1745600 -410.42549 -410.42549 -0.020645975 -0.037299185 -0.011734682 -0.012904057 -410.42549 0 1745653 -410.42549 -410.42549 0.0015786788 0.022767677 -0.011858678 -0.0061729624 -410.42549 0 Loop time of 0.470378 on 1 procs for 391 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.424413942 -410.425488175 -410.425488175 Force two-norm initial, final = 0.589018 2.62417e-05 Force max component initial, final = 0.419859 1.94886e-05 Final line search alpha, max atom move = 1 1.94886e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38513 | 0.38513 | 0.38513 | 0.0 | 81.88 Neigh | 0.033092 | 0.033092 | 0.033092 | 0.0 | 7.04 Comm | 0.01418 | 0.01418 | 0.01418 | 0.0 | 3.01 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.09 Other | | 0.0375 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22880 ave 22880 max 22880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22880 Ave neighs/atom = 197.241 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 : 1745653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745653 -410.38443 -410.38443 190.80686 -216.79014 305.02418 484.18653 -410.38443 0 1745700 -410.38534 -410.38534 -3.661953 2.7050329 -16.045949 2.3550569 -410.38534 0 1745800 -410.38539 -410.38539 1.2435703 11.495626 1.0148541 -8.7797693 -410.38539 0 1745900 -410.38539 -410.38539 0.17074969 0.0032249069 0.25616061 0.25286354 -410.38539 0 1746000 -410.38539 -410.38539 0.10439915 0.18652017 0.11244007 0.014237205 -410.38539 0 1746100 -410.38539 -410.38539 0.057927955 0.046971519 -0.015540027 0.14235237 -410.38539 0 1746200 -410.38539 -410.38539 0.078930258 0.080515169 0.020264393 0.13601121 -410.38539 0 1746300 -410.38539 -410.38539 -0.075343122 -0.039864378 -0.072261857 -0.11390313 -410.38539 0 1746400 -410.38539 -410.38539 -0.031989945 -0.044616575 -0.041287891 -0.010065369 -410.38539 0 1746500 -410.38539 -410.38539 0.00014822914 0.00040165817 8.8584318e-05 -4.5555058e-05 -410.38539 0 1746600 -410.38539 -410.38539 6.7840575e-06 7.8343966e-06 9.5249691e-06 2.9928067e-06 -410.38539 0 1746700 -410.38539 -410.38539 7.5105848e-08 2.2043325e-07 1.1385469e-07 -1.089704e-07 -410.38539 0 1746800 -410.38539 -410.38539 -1.2096099e-09 7.5606388e-11 -2.050519e-09 -1.6539169e-09 -410.38539 0 1746838 -410.38539 -410.38539 -3.0138012e-09 5.7939223e-10 -6.3184285e-09 -3.3023673e-09 -410.38539 0 Loop time of 1.37358 on 1 procs for 1185 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.384426116 -410.385391176 -410.385391176 Force two-norm initial, final = 0.536696 6.40557e-12 Force max component initial, final = 0.414335 5.4068e-12 Final line search alpha, max atom move = 1 5.4068e-12 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1875 | 1.1875 | 1.1875 | 0.0 | 86.45 Neigh | 0.029832 | 0.029832 | 0.029832 | 0.0 | 2.17 Comm | 0.038491 | 0.038491 | 0.038491 | 0.0 | 2.80 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.02 Modify | 0.0012434 | 0.0012434 | 0.0012434 | 0.0 | 0.09 Other | | 0.1163 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22872 ave 22872 max 22872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22872 Ave neighs/atom = 197.172 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 : 1746838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746838 -410.35089 -410.35089 194.80653 -117.29011 264.92432 436.78539 -410.35089 0 1746900 -410.35158 -410.35158 1.7967485 1.7054276 -1.3736943 5.0585123 -410.35158 0 1747000 -410.3516 -410.3516 0.93848943 0.5399725 1.8081835 0.4673123 -410.3516 0 1747100 -410.3516 -410.3516 0.00029726545 0.37519363 0.005979435 -0.38028127 -410.3516 0 1747200 -410.3516 -410.3516 -0.10253069 -0.19877028 0.054853631 -0.16367543 -410.3516 0 1747300 -410.3516 -410.3516 -0.0067677796 -0.0062189908 -0.0064424646 -0.0076418834 -410.3516 0 1747369 -410.3516 -410.3516 0.0072648588 0.0026628332 0.017553221 0.0015785223 -410.3516 0 Loop time of 0.60361 on 1 procs for 531 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.350886702 -410.351601884 -410.351601884 Force two-norm initial, final = 0.45937 1.6208e-05 Force max component initial, final = 0.373821 1.50234e-05 Final line search alpha, max atom move = 1 1.50234e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51576 | 0.51576 | 0.51576 | 0.0 | 85.45 Neigh | 0.020393 | 0.020393 | 0.020393 | 0.0 | 3.38 Comm | 0.017121 | 0.017121 | 0.017121 | 0.0 | 2.84 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.09 Other | | 0.0497 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22888 ave 22888 max 22888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22888 Ave neighs/atom = 197.31 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 : 1747369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747369 -410.327 -410.327 173.00041 -40.191565 201.79669 357.39611 -410.327 0 1747400 -410.32738 -410.32738 -22.215784 -83.979871 1.2832088 16.04931 -410.32738 0 1747500 -410.32741 -410.32741 -0.14604529 0.65154151 -1.3234784 0.23380104 -410.32741 0 1747600 -410.32741 -410.32741 -0.1299302 0.37919927 -0.0074346107 -0.76155527 -410.32741 0 1747700 -410.32741 -410.32741 0.21752497 0.39250154 0.28917215 -0.029098791 -410.32741 0 1747800 -410.32741 -410.32741 -0.0061421191 0.00041512148 0.0086616471 -0.027503126 -410.32741 0 1747838 -410.32741 -410.32741 -0.0073591974 0.031036808 -0.021979394 -0.031135007 -410.32741 0 Loop time of 0.540268 on 1 procs for 469 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.326998208 -410.327413205 -410.327413205 Force two-norm initial, final = 0.360148 4.40507e-05 Force max component initial, final = 0.305919 2.66504e-05 Final line search alpha, max atom move = 1 2.66504e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46621 | 0.46621 | 0.46621 | 0.0 | 86.29 Neigh | 0.012832 | 0.012832 | 0.012832 | 0.0 | 2.38 Comm | 0.015164 | 0.015164 | 0.015164 | 0.0 | 2.81 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.09 Other | | 0.04548 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22872 ave 22872 max 22872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22872 Ave neighs/atom = 197.172 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 : 1747838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747838 -410.31474 -410.31474 160.98737 64.996173 148.15728 269.80867 -410.31474 0 1747900 -410.31492 -410.31492 1.4263974 1.9301932 -0.44820914 2.7972082 -410.31492 0 1748000 -410.31492 -410.31492 -0.44530932 -0.15168698 -0.54279036 -0.64145064 -410.31492 0 1748100 -410.31492 -410.31492 0.46839155 0.54716586 0.35026867 0.50774011 -410.31492 0 1748200 -410.31492 -410.31492 -0.0093027632 0.10278963 -0.023453533 -0.10724439 -410.31492 0 1748300 -410.31492 -410.31492 -0.00078841679 -0.011052977 -0.0020392725 0.010726999 -410.31492 0 1748400 -410.31492 -410.31492 0.0010891623 0.00097013637 0.001530428 0.0007669225 -410.31492 0 1748500 -410.31492 -410.31492 -1.5880097e-07 3.9945681e-06 -3.6177211e-06 -8.5324999e-07 -410.31492 0 1748600 -410.31492 -410.31492 8.067225e-08 1.5390376e-07 6.2982679e-08 2.5130305e-08 -410.31492 0 1748700 -410.31492 -410.31492 -1.771561e-09 -1.3111439e-09 -2.1922969e-09 -1.8112422e-09 -410.31492 0 1748743 -410.31492 -410.31492 1.1359729e-09 -9.1969381e-10 2.3581958e-09 1.9694168e-09 -410.31492 0 Loop time of 1.03267 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 = -410.314735808 -410.31492251 -410.31492251 Force two-norm initial, final = 0.272632 3.03786e-12 Force max component initial, final = 0.230977 2.01899e-12 Final line search alpha, max atom move = 1 2.01899e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90167 | 0.90167 | 0.90167 | 0.0 | 87.31 Neigh | 0.013492 | 0.013492 | 0.013492 | 0.0 | 1.31 Comm | 0.028736 | 0.028736 | 0.028736 | 0.0 | 2.78 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.09 Other | | 0.08768 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22860 ave 22860 max 22860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22860 Ave neighs/atom = 197.069 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 : 1748743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748743 -410.31409 -410.31409 120.8986 136.545 72.086419 154.06439 -410.31409 0 1748800 -410.31413 -410.31413 2.4703885 1.610565 0.063477438 5.7371232 -410.31413 0 1748900 -410.31414 -410.31414 0.27014572 0.40322429 0.2467529 0.16045995 -410.31414 0 1749000 -410.31414 -410.31414 -0.24651829 0.16012911 -0.50447089 -0.39521309 -410.31414 0 1749100 -410.31414 -410.31414 -0.10852091 -0.085721307 -0.40097495 0.16113354 -410.31414 0 1749200 -410.31414 -410.31414 0.051834913 0.16046144 -0.041419362 0.036462664 -410.31414 0 1749300 -410.31414 -410.31414 0.088520156 0.12032286 -0.014072912 0.15931052 -410.31414 0 1749362 -410.31414 -410.31414 0.0066391056 0.0068606387 0.0029469085 0.01010977 -410.31414 0 Loop time of 0.748 on 1 procs for 619 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.314087905 -410.314136677 -410.314136677 Force two-norm initial, final = 0.187521 1.40756e-05 Force max component initial, final = 0.131907 8.65617e-06 Final line search alpha, max atom move = 1 8.65617e-06 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64977 | 0.64977 | 0.64977 | 0.0 | 86.87 Neigh | 0.012174 | 0.012174 | 0.012174 | 0.0 | 1.63 Comm | 0.020962 | 0.020962 | 0.020962 | 0.0 | 2.80 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.09 Other | | 0.0643 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22868 ave 22868 max 22868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22868 Ave neighs/atom = 197.138 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 : 1749362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749362 -410.32473 -410.32473 47.977444 180.36185 -28.964033 -7.4654852 -410.32473 0 1749400 -410.3248 -410.3248 9.2377402 3.8593079 14.007964 9.8459488 -410.3248 0 1749500 -410.3248 -410.3248 -0.29450635 -0.29696076 -0.071451474 -0.51510683 -410.3248 0 1749600 -410.3248 -410.3248 -0.068348432 -0.027663037 -0.042589805 -0.13479245 -410.3248 0 1749700 -410.3248 -410.3248 -0.057865994 0.0031338075 -0.10245314 -0.074278651 -410.3248 0 1749702 -410.3248 -410.3248 -0.011819547 -0.010038735 -0.013469965 -0.01194994 -410.3248 0 Loop time of 0.396143 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 = -410.324733076 -410.32480151 -410.32480151 Force two-norm initial, final = 0.160294 2.30387e-05 Force max component initial, final = 0.154436 1.15348e-05 Final line search alpha, max atom move = 1 1.15348e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34427 | 0.34427 | 0.34427 | 0.0 | 86.90 Neigh | 0.0065136 | 0.0065136 | 0.0065136 | 0.0 | 1.64 Comm | 0.010864 | 0.010864 | 0.010864 | 0.0 | 2.74 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.09 Other | | 0.03404 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22888 ave 22888 max 22888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22888 Ave neighs/atom = 197.31 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1749702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749702 -410.34586 -410.34586 -21.760883 216.32899 -123.1478 -158.46384 -410.34586 0 1749800 -410.3461 -410.3461 0.22586666 1.7979083 2.3830666 -3.5033748 -410.3461 0 1749900 -410.3461 -410.3461 -0.31130723 -0.39936426 -0.34000541 -0.19455202 -410.3461 0 1750000 -410.3461 -410.3461 -0.039624837 0.0098792816 -0.083901077 -0.044852715 -410.3461 0 1750100 -410.3461 -410.3461 0.0014910653 0.0079181188 0.0033718855 -0.0068168083 -410.3461 0 1750200 -410.3461 -410.3461 -0.0068467067 -0.0084939683 0.0053978991 -0.017444051 -410.3461 0 1750263 -410.3461 -410.3461 0.0003334429 0.0018153623 -0.00096361034 0.00014857671 -410.3461 0 Loop time of 0.646433 on 1 procs for 561 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.345855368 -410.346103788 -410.346103788 Force two-norm initial, final = 0.260693 1.87872e-06 Force max component initial, final = 0.185239 1.55419e-06 Final line search alpha, max atom move = 1 1.55419e-06 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55953 | 0.55953 | 0.55953 | 0.0 | 86.56 Neigh | 0.014475 | 0.014475 | 0.014475 | 0.0 | 2.24 Comm | 0.017775 | 0.017775 | 0.017775 | 0.0 | 2.75 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.09 Other | | 0.054 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22892 ave 22892 max 22892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22892 Ave neighs/atom = 197.345 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 : 1750263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750263 -410.37464 -410.37464 -68.537369 250.60349 -189.31986 -266.89574 -410.37464 0 1750300 -410.37514 -410.37514 4.1379622 7.3409681 -7.7382523 12.811171 -410.37514 0 1750400 -410.37515 -410.37515 0.1851433 0.25319518 0.063149909 0.2390848 -410.37515 0 1750500 -410.37516 -410.37516 -0.43194256 -0.6500063 -0.60067982 -0.045141562 -410.37516 0 1750600 -410.37516 -410.37516 0.094636082 0.063813272 0.11333412 0.10676086 -410.37516 0 1750700 -410.37516 -410.37516 -0.0027981794 -0.0025967719 0.0020633297 -0.0078610961 -410.37516 0 1750800 -410.37516 -410.37516 -0.0018781005 -0.0062069002 0.0018574581 -0.0012848595 -410.37516 0 1750900 -410.37516 -410.37516 -0.0080104471 -0.0077266014 -0.0051964812 -0.011108259 -410.37516 0 1750907 -410.37516 -410.37516 0.0018388655 0.00026278757 0.00096832318 0.0042854859 -410.37516 0 Loop time of 0.75449 on 1 procs for 644 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.374639661 -410.375155066 -410.375155066 Force two-norm initial, final = 0.363933 5.39251e-06 Force max component initial, final = 0.228534 3.66977e-06 Final line search alpha, max atom move = 1 3.66977e-06 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65417 | 0.65417 | 0.65417 | 0.0 | 86.70 Neigh | 0.0149 | 0.0149 | 0.0149 | 0.0 | 1.97 Comm | 0.02101 | 0.02101 | 0.02101 | 0.0 | 2.78 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.09 Other | | 0.0636 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22904 ave 22904 max 22904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22904 Ave neighs/atom = 197.448 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 : 1750907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750907 -410.40749 -410.40749 -86.743095 301.9622 -225.55179 -336.63969 -410.40749 0 1751000 -410.40821 -410.40821 -15.395238 -27.327222 -16.154966 -2.7035249 -410.40821 0 1751100 -410.40822 -410.40822 -0.18960651 -0.083929094 -0.24978947 -0.23510098 -410.40822 0 1751200 -410.40822 -410.40822 -0.4809628 -0.31776209 -0.63307476 -0.49205154 -410.40822 0 1751300 -410.40822 -410.40822 0.28272632 0.49933337 0.080863337 0.26798224 -410.40822 0 1751400 -410.40822 -410.40822 0.010533024 0.0053432018 0.028472217 -0.0022163451 -410.40822 0 1751500 -410.40822 -410.40822 -0.0020364792 -0.007006885 0.014503272 -0.013605824 -410.40822 0 1751600 -410.40822 -410.40822 -0.0088385271 -0.012070705 -0.00646816 -0.0079767161 -410.40822 0 1751608 -410.40822 -410.40822 -0.0061562209 -0.0074184483 0.014788119 -0.025838334 -410.40822 0 Loop time of 0.829038 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 = -410.407490427 -410.408217529 -410.408217529 Force two-norm initial, final = 0.44478 2.77127e-05 Force max component initial, final = 0.288237 2.21253e-05 Final line search alpha, max atom move = 1 2.21253e-05 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7058 | 0.7058 | 0.7058 | 0.0 | 85.13 Neigh | 0.031086 | 0.031086 | 0.031086 | 0.0 | 3.75 Comm | 0.023486 | 0.023486 | 0.023486 | 0.0 | 2.83 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.09 Other | | 0.06777 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22904 ave 22904 max 22904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22904 Ave neighs/atom = 197.448 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 : 1751608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751608 -410.44031 -410.44031 -103.94802 326.52318 -272.75844 -365.6088 -410.44031 0 1751700 -410.44112 -410.44112 -17.029724 -19.452358 -23.919578 -7.7172355 -410.44112 0 1751800 -410.44113 -410.44113 -7.9838282 -8.2246519 -8.0905924 -7.6362402 -410.44113 0 1751900 -410.44113 -410.44113 -6.1429965 -9.7953884 -9.2804019 0.64680073 -410.44113 0 1752000 -410.44114 -410.44114 1.8327107 4.0384979 1.7858465 -0.32621228 -410.44114 0 1752100 -410.44114 -410.44114 0.072873296 0.052232349 0.17809736 -0.011709815 -410.44114 0 1752200 -410.44114 -410.44114 0.0018265866 0.0014371795 0.0018795815 0.0021629988 -410.44114 0 1752232 -410.44114 -410.44114 0.0055494211 0.0048498227 0.012136569 -0.00033812834 -410.44114 0 Loop time of 0.773586 on 1 procs for 624 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.440305185 -410.441138145 -410.441138145 Force two-norm initial, final = 0.49204 1.13533e-05 Force max component initial, final = 0.313021 1.0392e-05 Final line search alpha, max atom move = 1 1.0392e-05 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62449 | 0.62449 | 0.62449 | 0.0 | 80.73 Neigh | 0.065038 | 0.065038 | 0.065038 | 0.0 | 8.41 Comm | 0.023506 | 0.023506 | 0.023506 | 0.0 | 3.04 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.08 Other | | 0.05981 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22900 ave 22900 max 22900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22900 Ave neighs/atom = 197.414 Neighbor list builds = 136 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 : 1752232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752232 -410.46916 -410.46916 -129.07185 324.25435 -340.06268 -371.40723 -410.46916 0 1752300 -410.46994 -410.46994 -9.1563498 -2.4864644 -12.828534 -12.154051 -410.46994 0 1752400 -410.46994 -410.46994 -0.836101 -0.28961647 -1.5320777 -0.68660885 -410.46994 0 1752500 -410.46994 -410.46994 -0.16986148 -0.019376145 -0.36600514 -0.12420316 -410.46994 0 1752600 -410.46994 -410.46994 -0.0025617834 -0.057670653 -0.038883287 0.08886859 -410.46994 0 1752696 -410.46994 -410.46994 0.015096402 0.0094985407 0.058564396 -0.02277373 -410.46994 0 Loop time of 0.540745 on 1 procs for 464 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.46916092 -410.469943927 -410.469943927 Force two-norm initial, final = 0.522123 5.95578e-05 Force max component initial, final = 0.317959 5.01435e-05 Final line search alpha, max atom move = 1 5.01435e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45833 | 0.45833 | 0.45833 | 0.0 | 84.76 Neigh | 0.022366 | 0.022366 | 0.022366 | 0.0 | 4.14 Comm | 0.015746 | 0.015746 | 0.015746 | 0.0 | 2.91 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.08 Other | | 0.04377 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22884 ave 22884 max 22884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22884 Ave neighs/atom = 197.276 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 : 1752696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752696 -410.48909 -410.48909 -91.126862 358.53137 -363.06265 -268.8493 -410.48909 0 1752700 -410.48929 -410.48929 -346.42766 -294.45126 -252.1913 -492.64043 -410.48929 0 1752800 -410.48955 -410.48955 3.6512972 1.6383821 6.6111808 2.7043288 -410.48955 0 1752900 -410.48955 -410.48955 1.7965574 5.1039718 -2.6290436 2.9147441 -410.48955 0 1753000 -410.48955 -410.48955 0.031155717 0.022018028 -0.14560832 0.21705744 -410.48955 0 1753100 -410.48955 -410.48955 -0.0030921346 -0.0070483333 0.016411599 -0.018639669 -410.48955 0 1753186 -410.48955 -410.48955 -0.0003310189 0.00068859352 -0.00062832262 -0.0010533276 -410.48955 0 Loop time of 0.562826 on 1 procs for 490 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.489094761 -410.489551806 -410.489551806 Force two-norm initial, final = 0.49852 1.88372e-06 Force max component initial, final = 0.310783 9.01704e-07 Final line search alpha, max atom move = 1 9.01704e-07 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48219 | 0.48219 | 0.48219 | 0.0 | 85.67 Neigh | 0.017854 | 0.017854 | 0.017854 | 0.0 | 3.17 Comm | 0.016011 | 0.016011 | 0.016011 | 0.0 | 2.84 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.09 Other | | 0.04615 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22677 ave 22677 max 22677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22677 Ave neighs/atom = 195.491 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 : 1753186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753186 -410.49407 -410.49407 -32.93576 308.50556 -345.89897 -61.413871 -410.49407 0 1753200 -410.49419 -410.49419 4.1408923 6.6866085 -6.6267417 12.36281 -410.49419 0 1753300 -410.4942 -410.4942 -5.0668087 -9.0659158 -8.4315221 2.2970119 -410.4942 0 1753400 -410.4942 -410.4942 -0.28745686 -0.76850428 -0.65504583 0.56117954 -410.4942 0 1753500 -410.4942 -410.4942 -0.022962539 -0.040990632 0.03411845 -0.062015434 -410.4942 0 1753600 -410.4942 -410.4942 -0.012722509 0.012558114 0.072138437 -0.12286408 -410.4942 0 1753700 -410.4942 -410.4942 -0.0095970928 -2.1109118e-05 -0.018079916 -0.010690254 -410.4942 0 1753722 -410.4942 -410.4942 -0.016085925 -0.049335296 0.0027776901 -0.0017001704 -410.4942 0 Loop time of 0.633312 on 1 procs for 536 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.494071604 -410.494199113 -410.494199113 Force two-norm initial, final = 0.400972 4.29264e-05 Force max component initial, final = 0.29607 4.22149e-05 Final line search alpha, max atom move = 1 4.22149e-05 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55391 | 0.55391 | 0.55391 | 0.0 | 87.46 Neigh | 0.006675 | 0.006675 | 0.006675 | 0.0 | 1.05 Comm | 0.017515 | 0.017515 | 0.017515 | 0.0 | 2.77 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.09 Other | | 0.05452 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22672 ave 22672 max 22672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22672 Ave neighs/atom = 195.448 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 : 1753722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753722 -410.4795 -410.4795 75.941787 324.16966 -311.25243 214.90814 -410.4795 0 1753800 -410.47981 -410.47981 -1.1251499 -2.8643914 -2.6786299 2.1675715 -410.47981 0 1753900 -410.47981 -410.47981 1.0630703 -1.2350618 1.1482113 3.2760615 -410.47981 0 1754000 -410.47981 -410.47981 0.29382525 0.63978449 -0.022566485 0.26425774 -410.47981 0 1754100 -410.47982 -410.47982 -0.091120745 -0.27003841 -0.11749216 0.11416833 -410.47982 0 1754200 -410.47982 -410.47982 0.023785021 0.039099362 0.039431089 -0.0071753868 -410.47982 0 1754300 -410.47982 -410.47982 -0.0091904507 -0.016743915 -0.0076070078 -0.0032204289 -410.47982 0 1754400 -410.47982 -410.47982 -0.0032108544 -0.0053674152 -0.0061073404 0.0018421924 -410.47982 0 1754500 -410.47982 -410.47982 0.0043445273 0.009933695 -0.0016362102 0.004736097 -410.47982 0 1754600 -410.47982 -410.47982 0.00088153448 0.0011046522 0.0024805015 -0.00094055028 -410.47982 0 1754700 -410.47982 -410.47982 0.0013811064 0.0028816712 0.0010057558 0.00025589218 -410.47982 0 1754800 -410.47982 -410.47982 -0.00035158758 -8.885099e-05 -0.0011651559 0.00019924417 -410.47982 0 1754900 -410.47982 -410.47982 7.4337906e-07 1.3612626e-06 -3.1322564e-07 1.1821002e-06 -410.47982 0 1755000 -410.47982 -410.47982 -6.28633e-09 -2.2242256e-08 2.7347019e-08 -2.3963753e-08 -410.47982 0 1755067 -410.47982 -410.47982 2.4060479e-08 4.6954483e-08 1.9473173e-08 5.7537812e-09 -410.47982 0 Loop time of 1.52675 on 1 procs for 1345 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.479504647 -410.479815057 -410.479815057 Force two-norm initial, final = 0.430128 4.3958e-11 Force max component initial, final = 0.277463 4.01819e-11 Final line search alpha, max atom move = 1 4.01819e-11 Iterations, force evaluations = 1345 2690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3369 | 1.3369 | 1.3369 | 0.0 | 87.56 Neigh | 0.018258 | 0.018258 | 0.018258 | 0.0 | 1.20 Comm | 0.041358 | 0.041358 | 0.041358 | 0.0 | 2.71 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.02 Modify | 0.0013437 | 0.0013437 | 0.0013437 | 0.0 | 0.09 Other | | 0.1286 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22672 ave 22672 max 22672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22672 Ave neighs/atom = 195.448 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 : 1755067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755067 -410.44297 -410.44297 170.30341 307.1983 -278.42386 482.13578 -410.44297 0 1755100 -410.44396 -410.44396 -83.91083 -93.682994 -145.70575 -12.34375 -410.44396 0 1755200 -410.44413 -410.44413 -23.027007 -26.082917 -40.15948 -2.8386243 -410.44413 0 1755300 -410.44415 -410.44415 -11.591948 -13.45701 -21.561675 0.24283905 -410.44415 0 1755400 -410.44416 -410.44416 -3.2877239 -3.6576346 -5.5544234 -0.65111386 -410.44416 0 1755500 -410.44416 -410.44416 1.3124228 1.7876786 3.3102212 -1.1606313 -410.44416 0 1755600 -410.44416 -410.44416 0.46968372 0.562497 0.92682158 -0.080267419 -410.44416 0 1755700 -410.44416 -410.44416 0.97530815 1.2373924 2.1691745 -0.48064246 -410.44416 0 1755800 -410.44416 -410.44416 1.6184388 2.1126273 3.8037159 -1.061027 -410.44416 0 1755900 -410.44416 -410.44416 -0.1953373 -0.21031748 -0.30476473 -0.070929689 -410.44416 0 1756000 -410.44416 -410.44416 0.000460172 -0.0050683542 -0.0087351206 0.015183991 -410.44416 0 1756100 -410.44416 -410.44416 0.0078413707 0.00026612518 0.015849185 0.0074088015 -410.44416 0 1756200 -410.44416 -410.44416 -0.0057758013 -0.0046929991 -0.0065319445 -0.0061024602 -410.44416 0 1756300 -410.44416 -410.44416 -1.221163e-05 0.00021622682 -0.0001147573 -0.00013810441 -410.44416 0 1756400 -410.44416 -410.44416 -1.9691217e-05 3.0774549e-05 6.6256429e-05 -0.00015610463 -410.44416 0 1756500 -410.44416 -410.44416 -3.5984063e-08 1.2806934e-07 -2.6848252e-08 -2.0917328e-07 -410.44416 0 1756600 -410.44416 -410.44416 -1.4411951e-08 -9.4922151e-08 -1.0111748e-07 1.5280378e-07 -410.44416 0 1756626 -410.44416 -410.44416 -1.5251663e-08 4.4120972e-09 -5.4269168e-08 4.1020819e-09 -410.44416 0 Loop time of 2.03683 on 1 procs for 1559 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.442969702 -410.444161032 -410.444161032 Force two-norm initial, final = 0.559799 4.7232e-11 Force max component initial, final = 0.412688 4.6469e-11 Final line search alpha, max atom move = 1 4.6469e-11 Iterations, force evaluations = 1559 3118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5677 | 1.5677 | 1.5677 | 0.0 | 76.97 Neigh | 0.24857 | 0.24857 | 0.24857 | 0.0 | 12.20 Comm | 0.066036 | 0.066036 | 0.066036 | 0.0 | 3.24 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.02 Modify | 0.0015876 | 0.0015876 | 0.0015876 | 0.0 | 0.08 Other | | 0.1526 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22664 ave 22664 max 22664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22664 Ave neighs/atom = 195.379 Neighbor list builds = 472 Dangerous builds = 437 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1756626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756626 -410.3845 -410.3845 221.66705 215.73617 -256.18621 705.45118 -410.3845 0 1756700 -410.38706 -410.38706 -9.3935132 -12.186026 3.6621942 -19.656707 -410.38706 0 1756800 -410.38707 -410.38707 0.57524069 0.21090478 0.71206182 0.80275547 -410.38707 0 1756900 -410.38707 -410.38707 -0.0098961142 -0.063012787 0.00025505318 0.033069391 -410.38707 0 1757000 -410.38707 -410.38707 0.0078050699 0.0084568441 0.018845069 -0.0038867032 -410.38707 0 1757100 -410.38707 -410.38707 0.0037038004 0.0075429753 -0.0030158818 0.0065843078 -410.38707 0 1757200 -410.38707 -410.38707 0.0021857932 -0.00020142283 0.00385661 0.0029021926 -410.38707 0 1757300 -410.38707 -410.38707 0.00042150139 0.00015439044 0.00037886751 0.0007312462 -410.38707 0 1757400 -410.38707 -410.38707 -3.2701013e-05 -2.1522496e-05 -5.3457905e-05 -2.3122639e-05 -410.38707 0 1757500 -410.38707 -410.38707 -6.4198626e-09 -1.0589528e-08 -1.2747682e-08 4.0776216e-09 -410.38707 0 1757544 -410.38707 -410.38707 1.0494735e-08 -2.5236088e-09 2.2813718e-08 1.1194094e-08 -410.38707 0 Loop time of 1.0347 on 1 procs for 918 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.38449688 -410.38707313 -410.38707313 Force two-norm initial, final = 0.698613 2.25328e-11 Force max component initial, final = 0.603925 1.95374e-11 Final line search alpha, max atom move = 1 1.95374e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89968 | 0.89968 | 0.89968 | 0.0 | 86.95 Neigh | 0.019088 | 0.019088 | 0.019088 | 0.0 | 1.84 Comm | 0.028845 | 0.028845 | 0.028845 | 0.0 | 2.79 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.09 Other | | 0.08598 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22824 ave 22824 max 22824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22824 Ave neighs/atom = 196.759 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 : 1757544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757544 -410.30675 -410.30675 264.04814 120.88721 -242.49828 913.7555 -410.30675 0 1757600 -410.31099 -410.31099 3.7422897 -0.71858114 4.7977084 7.1477419 -410.31099 0 1757700 -410.31104 -410.31104 3.6183895 8.2079133 3.6722197 -1.0249645 -410.31104 0 1757800 -410.31104 -410.31104 -0.51064717 0.11880799 -0.018050227 -1.6326993 -410.31104 0 1757900 -410.31104 -410.31104 -0.18087914 -0.29805805 -0.016763602 -0.22781576 -410.31104 0 1758000 -410.31104 -410.31104 0.12345557 0.3507755 0.10445432 -0.084863128 -410.31104 0 1758100 -410.31104 -410.31104 0.053037997 0.042168469 0.069461591 0.04748393 -410.31104 0 1758194 -410.31104 -410.31104 -0.00029390293 0.010317123 0.005886256 -0.017085088 -410.31104 0 Loop time of 0.772351 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 = -410.306751095 -410.311044577 -410.311044577 Force two-norm initial, final = 0.858081 1.80506e-05 Force max component initial, final = 0.782381 1.46259e-05 Final line search alpha, max atom move = 1 1.46259e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65866 | 0.65866 | 0.65866 | 0.0 | 85.28 Neigh | 0.027544 | 0.027544 | 0.027544 | 0.0 | 3.57 Comm | 0.02206 | 0.02206 | 0.02206 | 0.0 | 2.86 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.09 Other | | 0.0633 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22800 ave 22800 max 22800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22800 Ave neighs/atom = 196.552 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 : 1758194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758194 -410.21676 -410.21676 313.74413 59.415312 -196.11335 1077.9304 -410.21676 0 1758200 -410.22118 -410.22118 30.165401 -13.567087 -85.509662 189.57295 -410.22118 0 1758300 -410.22263 -410.22263 4.8404956 8.5008709 23.331068 -17.310452 -410.22263 0 1758400 -410.22264 -410.22264 0.14817779 0.28146613 0.23368907 -0.070621817 -410.22264 0 1758500 -410.22264 -410.22264 0.37454952 -0.17554032 0.59194842 0.70724047 -410.22264 0 1758600 -410.22264 -410.22264 0.12319727 0.066093231 0.23068544 0.072813148 -410.22264 0 1758700 -410.22264 -410.22264 0.029402772 0.017340422 0.041821001 0.029046893 -410.22264 0 1758701 -410.22264 -410.22264 -0.019142697 -0.022030825 -0.013971169 -0.021426096 -410.22264 0 Loop time of 0.589149 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 = -410.216764661 -410.22264185 -410.22264185 Force two-norm initial, final = 0.989923 4.48332e-05 Force max component initial, final = 0.923138 1.88737e-05 Final line search alpha, max atom move = 1 1.88737e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48788 | 0.48788 | 0.48788 | 0.0 | 82.81 Neigh | 0.037531 | 0.037531 | 0.037531 | 0.0 | 6.37 Comm | 0.017365 | 0.017365 | 0.017365 | 0.0 | 2.95 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.08 Other | | 0.04576 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 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 : 1758701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758701 -410.12284 -410.12284 265.40817 -121.58975 -196.72919 1114.5435 -410.12284 0 1758800 -410.12915 -410.12915 23.969471 4.1012428 35.960679 31.84649 -410.12915 0 1758900 -410.12917 -410.12917 0.53884036 -0.76868802 -0.97945567 3.3646648 -410.12917 0 1759000 -410.12918 -410.12918 -0.15985749 0.46418794 -0.11083777 -0.83292266 -410.12918 0 1759100 -410.12918 -410.12918 0.22804043 0.11416795 0.33730918 0.23264415 -410.12918 0 1759200 -410.12918 -410.12918 -0.1634474 0.27214978 -0.36016807 -0.4023239 -410.12918 0 1759300 -410.12918 -410.12918 -0.0061493312 -0.00717401 -0.0050172856 -0.0062566981 -410.12918 0 1759304 -410.12918 -410.12918 -0.00034033763 -0.0076714665 -0.013741536 0.020391989 -410.12918 0 Loop time of 0.745134 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 = -410.122835256 -410.129176735 -410.129176735 Force two-norm initial, final = 1.02878 2.22228e-05 Force max component initial, final = 0.954763 1.74648e-05 Final line search alpha, max atom move = 1 1.74648e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61238 | 0.61238 | 0.61238 | 0.0 | 82.18 Neigh | 0.048966 | 0.048966 | 0.048966 | 0.0 | 6.57 Comm | 0.022325 | 0.022325 | 0.022325 | 0.0 | 3.00 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.08 Other | | 0.0607 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22772 ave 22772 max 22772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22772 Ave neighs/atom = 196.31 Neighbor list builds = 93 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 : 1759304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759304 -410.02872 -410.02872 178.40652 -354.65862 -197.73329 1087.6115 -410.02872 0 1759400 -410.0347 -410.0347 -1.8756449 -0.93623925 -2.7212392 -1.9694561 -410.0347 0 1759500 -410.0347 -410.0347 -0.73265072 0.75431662 -0.3883897 -2.5638791 -410.0347 0 1759600 -410.0347 -410.0347 -0.20161736 -0.17740596 -0.20005277 -0.22739335 -410.0347 0 1759626 -410.0347 -410.0347 -0.0059107046 -0.012157404 0.017487209 -0.023061919 -410.0347 0 Loop time of 0.392908 on 1 procs for 322 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.028724422 -410.034704967 -410.034704967 Force two-norm initial, final = 1.04603 2.92768e-05 Force max component initial, final = 0.931935 1.97553e-05 Final line search alpha, max atom move = 1 1.97553e-05 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31456 | 0.31456 | 0.31456 | 0.0 | 80.06 Neigh | 0.035628 | 0.035628 | 0.035628 | 0.0 | 9.07 Comm | 0.012177 | 0.012177 | 0.012177 | 0.0 | 3.10 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.01 Modify | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.09 Other | | 0.03015 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22772 ave 22772 max 22772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22772 Ave neighs/atom = 196.31 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 : 1759626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759626 -409.93709 -409.93709 131.52003 -460.718 -188.47993 1043.758 -409.93709 0 1759700 -409.94251 -409.94251 -0.054173403 2.9724242 -0.79356211 -2.3413823 -409.94251 0 1759800 -409.94253 -409.94253 0.78290189 -0.84553154 1.3666057 1.8276315 -409.94253 0 1759900 -409.94253 -409.94253 1.3424053 0.51468142 1.9718925 1.5406421 -409.94253 0 1760000 -409.94253 -409.94253 -0.0078372437 0.0045665317 0.020815295 -0.048893558 -409.94253 0 1760100 -409.94253 -409.94253 0.00060277883 -0.0043494346 0.0042828031 0.0018749679 -409.94253 0 1760200 -409.94253 -409.94253 9.8855341e-05 0.00014802324 4.1731251e-05 0.00010681154 -409.94253 0 1760300 -409.94253 -409.94253 -1.6962195e-09 2.3733029e-07 2.3181885e-07 -4.742378e-07 -409.94253 0 1760400 -409.94253 -409.94253 -2.2431547e-08 -3.590679e-08 -2.2773992e-08 -8.6138602e-09 -409.94253 0 1760486 -409.94253 -409.94253 8.1297436e-09 1.0937407e-08 6.23061e-09 7.221214e-09 -409.94253 0 Loop time of 0.976313 on 1 procs for 860 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.937089888 -409.942529512 -409.942529512 Force two-norm initial, final = 1.0383 1.26035e-11 Force max component initial, final = 0.894529 9.37817e-12 Final line search alpha, max atom move = 1 9.37817e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84005 | 0.84005 | 0.84005 | 0.0 | 86.04 Neigh | 0.028338 | 0.028338 | 0.028338 | 0.0 | 2.90 Comm | 0.027289 | 0.027289 | 0.027289 | 0.0 | 2.80 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.08 Other | | 0.07967 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22772 ave 22772 max 22772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22772 Ave neighs/atom = 196.31 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 : 1760486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760486 -409.85211 -409.85211 109.26137 -461.46238 -171.81095 961.05746 -409.85211 0 1760500 -409.85613 -409.85613 -74.053855 -70.025714 -13.414387 -138.72146 -409.85613 0 1760600 -409.85673 -409.85673 0.24389107 4.2745781 -2.9632589 -0.57964594 -409.85673 0 1760700 -409.85674 -409.85674 0.7747994 0.70165989 1.065277 0.55746131 -409.85674 0 1760800 -409.85674 -409.85674 0.080240401 0.17269246 -0.0067367866 0.074765527 -409.85674 0 1760900 -409.85674 -409.85674 -6.0550876e-07 0.00027102577 -0.00039143148 0.00011858919 -409.85674 0 1761000 -409.85674 -409.85674 -2.5386871e-09 2.2530567e-09 -3.0130769e-09 -6.856041e-09 -409.85674 0 1761100 -409.85674 -409.85674 -2.0078586e-08 -1.9601901e-08 -3.6944029e-08 -3.6898293e-09 -409.85674 0 1761200 -409.85674 -409.85674 8.3266267e-10 -3.1229908e-09 2.6504185e-09 2.9705603e-09 -409.85674 0 1761242 -409.85674 -409.85674 1.0124349e-10 -3.9290627e-10 9.6198434e-10 -2.653476e-10 -409.85674 0 Loop time of 0.888655 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 = -409.852105876 -409.856743145 -409.856743145 Force two-norm initial, final = 0.969133 1.72851e-12 Force max component initial, final = 0.823782 8.24679e-13 Final line search alpha, max atom move = 1 8.24679e-13 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75999 | 0.75999 | 0.75999 | 0.0 | 85.52 Neigh | 0.029299 | 0.029299 | 0.029299 | 0.0 | 3.30 Comm | 0.02517 | 0.02517 | 0.02517 | 0.0 | 2.83 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.08 Other | | 0.0733 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22972 ave 22972 max 22972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22972 Ave neighs/atom = 198.034 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 : 1761242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761242 -409.77629 -409.77629 88.431696 -429.03179 -154.3606 848.68747 -409.77629 0 1761300 -409.77985 -409.77985 -4.5822228 -14.749204 -3.9997474 5.0022833 -409.77985 0 1761400 -409.77991 -409.77991 -2.2284213 -6.1699916 -0.71008895 0.19481658 -409.77991 0 1761500 -409.77991 -409.77991 0.05690233 0.034255115 0.059755017 0.076696858 -409.77991 0 1761600 -409.77991 -409.77991 0.093220766 0.16753766 0.01577076 0.09635388 -409.77991 0 1761700 -409.77991 -409.77991 -0.00013638462 1.4568714e-05 -0.00035267324 -7.1049337e-05 -409.77991 0 1761800 -409.77991 -409.77991 -1.6219602e-06 -1.0719266e-06 -2.161221e-06 -1.632733e-06 -409.77991 0 1761900 -409.77991 -409.77991 1.2083297e-08 1.2341912e-08 1.4524507e-08 9.3834707e-09 -409.77991 0 1762000 -409.77991 -409.77991 -4.9534025e-09 -1.1819911e-08 4.0064363e-09 -7.0467324e-09 -409.77991 0 1762066 -409.77991 -409.77991 -2.2516254e-10 -5.5726882e-09 4.4422891e-09 4.5491157e-10 -409.77991 0 Loop time of 0.952482 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 = -409.776292591 -409.779913437 -409.779913437 Force two-norm initial, final = 0.864836 6.31562e-12 Force max component initial, final = 0.727573 4.77928e-12 Final line search alpha, max atom move = 1 4.77928e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81719 | 0.81719 | 0.81719 | 0.0 | 85.80 Neigh | 0.028617 | 0.028617 | 0.028617 | 0.0 | 3.00 Comm | 0.02676 | 0.02676 | 0.02676 | 0.0 | 2.81 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.09 Other | | 0.0789 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22972 ave 22972 max 22972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22972 Ave neighs/atom = 198.034 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 : 1762066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762066 -409.71103 -409.71103 85.479368 -362.99841 -127.5208 746.95732 -409.71103 0 1762100 -409.71363 -409.71363 11.655982 11.214853 13.295305 10.457789 -409.71363 0 1762200 -409.71373 -409.71373 -0.69939027 -3.4075102 -5.8775386 7.186878 -409.71373 0 1762300 -409.71374 -409.71374 3.0414474 -0.37284409 -0.29048886 9.787675 -409.71374 0 1762400 -409.71374 -409.71374 1.4957371 1.5633368 1.649639 1.2742355 -409.71374 0 1762500 -409.71374 -409.71374 -0.0087884289 -0.018126559 0.084705965 -0.092944693 -409.71374 0 1762547 -409.71374 -409.71374 -0.045336934 -0.11369306 0.061508751 -0.083826489 -409.71374 0 Loop time of 0.657075 on 1 procs for 481 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.711025515 -409.71374203 -409.71374203 Force two-norm initial, final = 0.753915 0.000138577 Force max component initial, final = 0.640443 9.7513e-05 Final line search alpha, max atom move = 1 9.7513e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48422 | 0.48422 | 0.48422 | 0.0 | 73.69 Neigh | 0.10271 | 0.10271 | 0.10271 | 0.0 | 15.63 Comm | 0.022009 | 0.022009 | 0.022009 | 0.0 | 3.35 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.08 Other | | 0.04752 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22976 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 198.069 Neighbor list builds = 192 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 : 1762547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762547 -409.65737 -409.65737 74.681126 -293.19849 -105.35253 622.5944 -409.65737 0 1762600 -409.6592 -409.6592 -2.207215 -3.7007331 -3.6380594 0.71714755 -409.6592 0 1762700 -409.65923 -409.65923 1.0566097 3.3373034 0.27805416 -0.44552844 -409.65923 0 1762800 -409.65923 -409.65923 0.20631704 0.51551405 0.086326515 0.017110568 -409.65923 0 1762900 -409.65923 -409.65923 -0.00022739494 0.014336418 -0.015870777 0.00085217466 -409.65923 0 1763000 -409.65923 -409.65923 -4.4328039e-05 -0.00021788999 -0.00018777305 0.00027267892 -409.65923 0 1763100 -409.65923 -409.65923 -2.6202588e-08 -1.4041595e-07 1.4114204e-07 -7.9333852e-08 -409.65923 0 1763200 -409.65923 -409.65923 7.8571641e-09 3.4404843e-09 2.0282315e-08 -1.5130696e-10 -409.65923 0 1763256 -409.65923 -409.65923 8.9458107e-11 1.7350302e-09 -3.5948356e-09 2.1281797e-09 -409.65923 0 Loop time of 0.835367 on 1 procs for 709 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.657374248 -409.659226551 -409.659226551 Force two-norm initial, final = 0.624546 4.1401e-12 Force max component initial, final = 0.533878 3.08287e-12 Final line search alpha, max atom move = 1 3.08287e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7164 | 0.7164 | 0.7164 | 0.0 | 85.76 Neigh | 0.025332 | 0.025332 | 0.025332 | 0.0 | 3.03 Comm | 0.023509 | 0.023509 | 0.023509 | 0.0 | 2.81 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.09 Other | | 0.06927 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22996 ave 22996 max 22996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22996 Ave neighs/atom = 198.241 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 : 1763256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763256 -409.61589 -409.61589 59.696631 -219.44551 -86.321009 484.85641 -409.61589 0 1763300 -409.61698 -409.61698 -20.951793 -2.0553744 -22.470685 -38.329319 -409.61698 0 1763400 -409.617 -409.617 1.1014315 2.6468871 1.6754607 -1.0180532 -409.617 0 1763500 -409.617 -409.617 -0.54353063 0.077173834 -0.42465172 -1.283114 -409.617 0 1763600 -409.617 -409.617 -0.39995554 -0.53009832 -0.70491057 0.035142278 -409.617 0 1763700 -409.617 -409.617 0.16679562 0.11811462 0.43266937 -0.050397121 -409.617 0 1763800 -409.617 -409.617 0.0018954909 0.0033664085 0.0010749214 0.0012451428 -409.617 0 1763900 -409.617 -409.617 0.00024576839 -1.8830079e-05 -0.00024390648 0.0010000417 -409.617 0 1764000 -409.617 -409.617 9.2744134e-07 -8.2829629e-06 -2.0836632e-05 3.1901919e-05 -409.617 0 1764100 -409.617 -409.617 -8.8682547e-09 -2.3476917e-08 2.5245501e-08 -2.8373347e-08 -409.617 0 1764153 -409.617 -409.617 1.7578813e-08 -9.188095e-11 2.5051718e-08 2.7776603e-08 -409.617 0 Loop time of 1.06206 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 = -409.615891025 -409.617003844 -409.617003844 Force two-norm initial, final = 0.483698 3.21818e-11 Force max component initial, final = 0.41581 2.38183e-11 Final line search alpha, max atom move = 1 2.38183e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91743 | 0.91743 | 0.91743 | 0.0 | 86.38 Neigh | 0.023793 | 0.023793 | 0.023793 | 0.0 | 2.24 Comm | 0.029854 | 0.029854 | 0.029854 | 0.0 | 2.81 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.09 Other | | 0.08985 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23024 ave 23024 max 23024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23024 Ave neighs/atom = 198.483 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 : 1764153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764153 -409.58692 -409.58692 42.139564 -143.22029 -69.364171 339.00315 -409.58692 0 1764200 -409.58745 -409.58745 -7.1383832 -3.5377406 -8.7492304 -9.1281786 -409.58745 0 1764300 -409.58747 -409.58747 1.344796 1.6158192 0.5369199 1.881649 -409.58747 0 1764400 -409.58747 -409.58747 0.48506061 0.39870213 0.35813454 0.69834518 -409.58747 0 1764500 -409.58747 -409.58747 0.034164303 0.13138803 -0.041079123 0.012184008 -409.58747 0 1764600 -409.58747 -409.58747 -0.0018884131 -0.0027926215 0.0048465982 -0.0077192161 -409.58747 0 1764700 -409.58747 -409.58747 1.3293103e-06 -1.950083e-07 -1.9775101e-06 6.1604492e-06 -409.58747 0 1764800 -409.58747 -409.58747 5.575361e-08 1.6748341e-06 -1.3869783e-08 -1.4937035e-06 -409.58747 0 1764853 -409.58747 -409.58747 1.3667953e-07 9.3973052e-08 1.6738235e-07 1.4868319e-07 -409.58747 0 Loop time of 0.762549 on 1 procs for 700 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.58692332 -409.587468495 -409.587468495 Force two-norm initial, final = 0.33617 2.12889e-10 Force max component initial, final = 0.290751 1.43567e-10 Final line search alpha, max atom move = 1 1.43567e-10 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66321 | 0.66321 | 0.66321 | 0.0 | 86.97 Neigh | 0.014161 | 0.014161 | 0.014161 | 0.0 | 1.86 Comm | 0.021029 | 0.021029 | 0.021029 | 0.0 | 2.76 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.09 Other | | 0.06329 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23024 ave 23024 max 23024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23024 Ave neighs/atom = 198.483 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 : 1764853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764853 -409.57068 -409.57068 23.409888 -65.341485 -53.83036 189.40151 -409.57068 0 1764900 -409.57085 -409.57085 -2.8947505 0.79081445 -9.6616162 0.18655034 -409.57085 0 1765000 -409.57086 -409.57086 0.43095366 -0.65569361 1.5878157 0.36073886 -409.57086 0 1765100 -409.57086 -409.57086 0.91701516 0.20844776 1.0244053 1.5181924 -409.57086 0 1765200 -409.57086 -409.57086 0.013497168 -0.090865384 0.11555099 0.015805898 -409.57086 0 1765300 -409.57086 -409.57086 0.020682779 0.024742859 0.067881368 -0.03057589 -409.57086 0 1765400 -409.57086 -409.57086 -0.00042576965 -0.00043433204 0.00035471071 -0.0011976876 -409.57086 0 1765500 -409.57086 -409.57086 -6.0646988e-06 -1.5460207e-05 -2.1651003e-05 1.8917113e-05 -409.57086 0 1765600 -409.57086 -409.57086 7.1051807e-07 7.2059978e-07 7.2501093e-07 6.8594348e-07 -409.57086 0 1765660 -409.57086 -409.57086 -4.0334488e-08 -2.409469e-08 -4.8984902e-08 -4.7923871e-08 -409.57086 0 Loop time of 0.891715 on 1 procs for 807 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.570681622 -409.570856963 -409.570856963 Force two-norm initial, final = 0.186612 6.55727e-11 Force max component initial, final = 0.162453 4.20172e-11 Final line search alpha, max atom move = 1 4.20172e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78016 | 0.78016 | 0.78016 | 0.0 | 87.49 Neigh | 0.012131 | 0.012131 | 0.012131 | 0.0 | 1.36 Comm | 0.024488 | 0.024488 | 0.024488 | 0.0 | 2.75 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.09 Other | | 0.07395 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23180 ave 23180 max 23180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23180 Ave neighs/atom = 199.828 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1765660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765660 -409.56729 -409.56729 4.6225397 13.462258 -39.108537 39.513897 -409.56729 0 1765700 -409.5673 -409.5673 2.5250369 2.1861358 2.8952777 2.4936973 -409.5673 0 1765800 -409.5673 -409.5673 -0.0072612964 0.28387056 0.53124116 -0.83689561 -409.5673 0 1765900 -409.5673 -409.5673 -0.26351926 -0.064928524 -0.048262076 -0.67736719 -409.5673 0 1766000 -409.5673 -409.5673 -0.12966519 -0.031097133 -0.025014623 -0.33288382 -409.5673 0 1766100 -409.5673 -409.5673 -1.9746496e-05 -0.0049686043 0.0015129388 0.0033964261 -409.5673 0 1766200 -409.5673 -409.5673 -2.9566749e-05 2.4428123e-05 -5.3957194e-05 -5.9171176e-05 -409.5673 0 1766220 -409.5673 -409.5673 -6.4144025e-05 -0.00022274593 -7.8913973e-05 0.00010922782 -409.5673 0 Loop time of 0.603999 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 = -409.56728626 -409.567301022 -409.567301022 Force two-norm initial, final = 0.0517112 2.24278e-07 Force max component initial, final = 0.0338928 1.91057e-07 Final line search alpha, max atom move = 1 1.91057e-07 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53308 | 0.53308 | 0.53308 | 0.0 | 88.26 Neigh | 0.0036135 | 0.0036135 | 0.0036135 | 0.0 | 0.60 Comm | 0.016478 | 0.016478 | 0.016478 | 0.0 | 2.73 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.08 Other | | 0.05018 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23160 ave 23160 max 23160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23160 Ave neighs/atom = 199.655 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1766220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766220 -409.57679 -409.57679 -13.237527 92.620502 -24.649058 -107.68402 -409.57679 0 1766300 -409.57686 -409.57686 -0.32427459 0.011658819 -0.32995872 -0.65452387 -409.57686 0 1766400 -409.57686 -409.57686 -0.48503373 -0.67506645 -0.29637297 -0.48366176 -409.57686 0 1766500 -409.57686 -409.57686 -0.017816655 -0.0037687765 -0.05061689 0.00093570105 -409.57686 0 1766600 -409.57686 -409.57686 -8.6333844e-05 0.00052240764 -0.00070156018 -7.9848992e-05 -409.57686 0 1766700 -409.57686 -409.57686 -7.4472459e-06 -5.9573325e-06 -1.2168979e-05 -4.2154264e-06 -409.57686 0 1766800 -409.57686 -409.57686 9.5522978e-09 1.7851426e-07 5.7603636e-09 -1.5561773e-07 -409.57686 0 1766900 -409.57686 -409.57686 9.4316069e-09 4.4607862e-09 1.8221431e-10 2.365182e-08 -409.57686 0 1766930 -409.57686 -409.57686 -4.5625171e-09 -4.0842946e-09 -5.9632231e-09 -3.6400336e-09 -409.57686 0 Loop time of 0.822958 on 1 procs for 710 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.576791137 -409.576855863 -409.576855863 Force two-norm initial, final = 0.128024 8.72787e-12 Force max component initial, final = 0.0923661 5.11506e-12 Final line search alpha, max atom move = 1 5.11506e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72365 | 0.72365 | 0.72365 | 0.0 | 87.93 Neigh | 0.0039821 | 0.0039821 | 0.0039821 | 0.0 | 0.48 Comm | 0.02245 | 0.02245 | 0.02245 | 0.0 | 2.73 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.09 Other | | 0.072 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23156 ave 23156 max 23156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23156 Ave neighs/atom = 199.621 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1766930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766930 -409.59919 -409.59919 -29.220106 171.67542 -9.9221368 -249.4136 -409.59919 0 1767000 -409.5995 -409.5995 15.66394 18.265772 11.820059 16.905989 -409.5995 0 1767100 -409.59951 -409.59951 2.4548916 2.4643859 2.2933673 2.6069215 -409.59951 0 1767200 -409.59951 -409.59951 -0.057087605 -0.24239661 -0.35752711 0.42866091 -409.59951 0 1767300 -409.59951 -409.59951 0.0068096319 0.0017936168 -0.025023911 0.04365919 -409.59951 0 1767400 -409.59951 -409.59951 -0.0029970661 -0.030422359 0.0058013928 0.015629768 -409.59951 0 1767500 -409.59951 -409.59951 0.002574193 0.0021150302 0.004814897 0.0007926518 -409.59951 0 1767600 -409.59951 -409.59951 -0.0039332797 -0.0010578042 -0.0040473506 -0.0066946842 -409.59951 0 1767700 -409.59951 -409.59951 -2.0312711e-06 -2.5448012e-05 -5.6339932e-06 2.4988192e-05 -409.59951 0 1767800 -409.59951 -409.59951 -3.5081447e-08 -3.9584567e-08 -3.5689422e-08 -2.9970353e-08 -409.59951 0 1767900 -409.59951 -409.59951 1.6216719e-09 -2.7823855e-09 3.0476524e-09 4.5997486e-09 -409.59951 0 1767967 -409.59951 -409.59951 7.1572394e-10 -4.9843157e-10 1.0196002e-09 1.6260032e-09 -409.59951 0 Loop time of 1.19206 on 1 procs for 1037 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.599187887 -409.599506232 -409.599506232 Force two-norm initial, final = 0.27008 2.19428e-12 Force max component initial, final = 0.213931 1.39476e-12 Final line search alpha, max atom move = 1 1.39476e-12 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0479 | 1.0479 | 1.0479 | 0.0 | 87.90 Neigh | 0.0070345 | 0.0070345 | 0.0070345 | 0.0 | 0.59 Comm | 0.032773 | 0.032773 | 0.032773 | 0.0 | 2.75 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.02 Modify | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 0.09 Other | | 0.1031 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23148 ave 23148 max 23148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23148 Ave neighs/atom = 199.552 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 : 1767967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767967 -409.63439 -409.63439 -42.326086 250.2353 5.6188328 -382.83239 -409.63439 0 1768000 -409.63512 -409.63512 3.267529 17.726773 -1.0363757 -6.8878105 -409.63512 0 1768100 -409.63515 -409.63515 -0.20618264 0.73466339 0.56567046 -1.9188818 -409.63515 0 1768200 -409.63515 -409.63515 0.23195547 -0.4140413 1.2285235 -0.11861575 -409.63515 0 1768300 -409.63515 -409.63515 0.17075555 0.054584523 0.23890682 0.2187753 -409.63515 0 1768400 -409.63515 -409.63515 0.0041287462 -0.0061825874 0.012680279 0.0058885467 -409.63515 0 1768414 -409.63515 -409.63515 -0.0060793151 -0.0034214802 -0.004988228 -0.0098282373 -409.63515 0 Loop time of 0.528308 on 1 procs for 447 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.634391027 -409.635151414 -409.635151414 Force two-norm initial, final = 0.408328 1.01282e-05 Force max component initial, final = 0.328354 8.43047e-06 Final line search alpha, max atom move = 1 8.43047e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43889 | 0.43889 | 0.43889 | 0.0 | 83.07 Neigh | 0.030354 | 0.030354 | 0.030354 | 0.0 | 5.75 Comm | 0.015767 | 0.015767 | 0.015767 | 0.0 | 2.98 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.08 Other | | 0.04276 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23016 ave 23016 max 23016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23016 Ave neighs/atom = 198.414 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 : 1768414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768414 -409.6822 -409.6822 -51.427381 327.93843 22.569773 -504.79034 -409.6822 0 1768500 -409.68355 -409.68355 23.439018 26.950108 38.698121 4.6688239 -409.68355 0 1768600 -409.68357 -409.68357 2.5121775 4.138917 4.3195244 -0.9219089 -409.68357 0 1768700 -409.68357 -409.68357 -1.0477337 -1.3380514 -1.5170004 -0.28814944 -409.68357 0 1768800 -409.68357 -409.68357 -0.102386 -0.022578382 -0.01065262 -0.27392698 -409.68357 0 1768900 -409.68357 -409.68357 -0.012317615 0.083898366 0.37194031 -0.49279152 -409.68357 0 1769000 -409.68357 -409.68357 -0.0022771926 -0.0019125422 0.00070949476 -0.0056285303 -409.68357 0 1769100 -409.68357 -409.68357 0.000604538 0.0011136863 0.0013248483 -0.00062492059 -409.68357 0 1769200 -409.68357 -409.68357 1.6729493e-07 1.7237011e-06 -1.1916414e-06 -3.0174973e-08 -409.68357 0 1769216 -409.68357 -409.68357 2.1513756e-07 1.685891e-06 -1.0968851e-06 5.6406688e-08 -409.68357 0 Loop time of 1.08442 on 1 procs for 802 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.682202269 -409.683567332 -409.683567332 Force two-norm initial, final = 0.538184 1.73599e-09 Force max component initial, final = 0.432928 1.44547e-09 Final line search alpha, max atom move = 1 1.44547e-09 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85779 | 0.85779 | 0.85779 | 0.0 | 79.10 Neigh | 0.10509 | 0.10509 | 0.10509 | 0.0 | 9.69 Comm | 0.034163 | 0.034163 | 0.034163 | 0.0 | 3.15 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.08 Other | | 0.08637 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23012 ave 23012 max 23012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23012 Ave neighs/atom = 198.379 Neighbor list builds = 202 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1769216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769216 -409.74225 -409.74225 -56.553573 402.54252 41.418686 -613.62192 -409.74225 0 1769300 -409.7443 -409.7443 -28.28565 -41.931445 -33.08106 -9.8444453 -409.7443 0 1769400 -409.74434 -409.74434 -11.801893 -15.009741 -16.658745 -3.7371947 -409.74434 0 1769500 -409.74434 -409.74434 3.3140195 1.1540057 0.13525579 8.652797 -409.74434 0 1769600 -409.74434 -409.74434 -0.62888568 -0.40597433 -1.1880241 -0.29265859 -409.74434 0 1769700 -409.74434 -409.74434 0.879421 1.356338 1.1562074 0.12571759 -409.74434 0 1769800 -409.74434 -409.74434 -0.0015819429 -0.011565456 -0.039801877 0.046621504 -409.74434 0 1769900 -409.74434 -409.74434 0.014166463 0.016871388 0.018723554 0.006904448 -409.74434 0 1769955 -409.74434 -409.74434 0.00034680744 0.0013194408 -0.00082292945 0.00054391098 -409.74434 0 Loop time of 1.06709 on 1 procs for 739 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.742247562 -409.744342618 -409.744342618 Force two-norm initial, final = 0.657061 3.86803e-06 Force max component initial, final = 0.52622 1.1311e-06 Final line search alpha, max atom move = 1 1.1311e-06 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78858 | 0.78858 | 0.78858 | 0.0 | 73.90 Neigh | 0.16105 | 0.16105 | 0.16105 | 0.0 | 15.09 Comm | 0.036159 | 0.036159 | 0.036159 | 0.0 | 3.39 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.08 Other | | 0.08032 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23024 ave 23024 max 23024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23024 Ave neighs/atom = 198.483 Neighbor list builds = 288 Dangerous builds = 243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1769955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769955 -409.81375 -409.81375 -75.160799 447.00159 60.025603 -732.50959 -409.81375 0 1770000 -409.81662 -409.81662 43.764304 46.48463 -13.930942 98.739223 -409.81662 0 1770100 -409.81671 -409.81671 13.067778 17.954692 18.165435 3.0832079 -409.81671 0 1770200 -409.81672 -409.81672 -0.095009547 0.26501666 0.40682574 -0.95687104 -409.81672 0 1770300 -409.81672 -409.81672 0.49681276 -0.44419318 -0.73356812 2.6681996 -409.81672 0 1770400 -409.81672 -409.81672 -0.067890101 -0.56955218 0.94005239 -0.57417051 -409.81672 0 1770500 -409.81672 -409.81672 -0.081682985 0.059365062 -0.099329105 -0.20508491 -409.81672 0 1770600 -409.81672 -409.81672 -0.011152685 -0.0064567833 -0.040372161 0.013370889 -409.81672 0 1770700 -409.81672 -409.81672 0.027163515 0.01911633 0.023389558 0.038984658 -409.81672 0 1770800 -409.81672 -409.81672 2.3199866e-05 6.3367577e-06 5.9611169e-05 3.6516698e-06 -409.81672 0 1770900 -409.81672 -409.81672 -6.4472464e-10 2.8853088e-07 -4.504639e-08 -2.4541866e-07 -409.81672 0 1770937 -409.81672 -409.81672 2.8270221e-07 1.7285836e-06 2.4227723e-07 -1.1227542e-06 -409.81672 0 Loop time of 1.31634 on 1 procs for 982 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.813745886 -409.816721069 -409.816721069 Force two-norm initial, final = 0.769165 1.84333e-09 Force max component initial, final = 0.628109 1.48159e-09 Final line search alpha, max atom move = 1 1.48159e-09 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.028 | 1.028 | 1.028 | 0.0 | 78.10 Neigh | 0.13937 | 0.13937 | 0.13937 | 0.0 | 10.59 Comm | 0.042491 | 0.042491 | 0.042491 | 0.0 | 3.23 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.02 Modify | 0.0010583 | 0.0010583 | 0.0010583 | 0.0 | 0.08 Other | | 0.1052 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22820 ave 22820 max 22820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22820 Ave neighs/atom = 196.724 Neighbor list builds = 252 Dangerous builds = 204 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1770937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770937 -409.89509 -409.89509 -115.39069 444.34723 78.818509 -869.33781 -409.89509 0 1771000 -409.89901 -409.89901 27.5381 10.793535 15.301938 56.518828 -409.89901 0 1771100 -409.89907 -409.89907 -1.6126716 -1.3803781 -2.6590986 -0.79853816 -409.89907 0 1771200 -409.89907 -409.89907 1.2773995 1.5025017 1.4370962 0.89260057 -409.89907 0 1771300 -409.89907 -409.89907 0.16703232 0.35418313 -0.12252247 0.2694363 -409.89907 0 1771373 -409.89907 -409.89907 0.0087710156 0.068914991 0.028626665 -0.071228609 -409.89907 0 Loop time of 0.557914 on 1 procs for 436 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.89508807 -409.899071473 -409.899071473 Force two-norm initial, final = 0.875684 9.10317e-05 Force max component initial, final = 0.745342 6.10842e-05 Final line search alpha, max atom move = 1 6.10842e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46413 | 0.46413 | 0.46413 | 0.0 | 83.19 Neigh | 0.028347 | 0.028347 | 0.028347 | 0.0 | 5.08 Comm | 0.016398 | 0.016398 | 0.016398 | 0.0 | 2.94 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.09 Other | | 0.04846 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22781 ave 22781 max 22781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22781 Ave neighs/atom = 196.388 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 : 1771373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771373 -409.98368 -409.98368 -173.9099 392.75397 100.40964 -1014.8933 -409.98368 0 1771400 -409.98847 -409.98847 77.415693 242.07843 -12.298994 2.4676466 -409.98847 0 1771500 -409.98881 -409.98881 2.524713 5.2401229 4.4889664 -2.1549504 -409.98881 0 1771600 -409.98881 -409.98881 -5.0048223 -9.1329155 -0.17874052 -5.7028107 -409.98881 0 1771700 -409.98881 -409.98881 -0.22608991 -0.25039576 -0.026640065 -0.4012339 -409.98881 0 1771800 -409.98881 -409.98881 0.012226802 0.13272143 0.0091096451 -0.10515067 -409.98881 0 1771900 -409.98881 -409.98881 0.20768151 0.2464699 0.22891966 0.14765495 -409.98881 0 1771934 -409.98881 -409.98881 0.0086892655 -0.00076602444 0.016057906 0.010775915 -409.98881 0 Loop time of 0.696765 on 1 procs for 561 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.983681588 -409.988813636 -409.988813636 Force two-norm initial, final = 0.976128 1.92829e-05 Force max component initial, final = 0.870005 1.37631e-05 Final line search alpha, max atom move = 1 1.37631e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58499 | 0.58499 | 0.58499 | 0.0 | 83.96 Neigh | 0.031219 | 0.031219 | 0.031219 | 0.0 | 4.48 Comm | 0.020791 | 0.020791 | 0.020791 | 0.0 | 2.98 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.08 Other | | 0.05904 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22792 ave 22792 max 22792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22792 Ave neighs/atom = 196.483 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 : 1771934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771934 -410.07749 -410.07749 -282.87714 221.13852 107.23037 -1177.0003 -410.07749 0 1772000 -410.08385 -410.08385 -30.584762 -26.339357 15.888608 -81.303537 -410.08385 0 1772100 -410.08395 -410.08395 -7.7765456 -10.701992 -4.1788278 -8.4488175 -410.08395 0 1772200 -410.08396 -410.08396 -0.12298477 0.99557309 -0.61693639 -0.74759101 -410.08396 0 1772300 -410.08396 -410.08396 0.071644756 0.45393769 -0.22157157 -0.017431857 -410.08396 0 1772400 -410.08396 -410.08396 0.0127078 0.013012033 -0.00017404567 0.025285412 -410.08396 0 1772500 -410.08396 -410.08396 -5.0565644e-05 0.0011291289 -0.00070943503 -0.00057139083 -410.08396 0 1772600 -410.08396 -410.08396 5.5381255e-06 -2.4793888e-05 9.9907299e-06 3.1417534e-05 -410.08396 0 1772700 -410.08396 -410.08396 -1.1384648e-07 -1.4274421e-07 -1.0103403e-07 -9.7761198e-08 -410.08396 0 1772747 -410.08396 -410.08396 -3.1512671e-08 -1.6687968e-08 -5.6677364e-08 -2.1172682e-08 -410.08396 0 Loop time of 1.02983 on 1 procs for 813 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.077485804 -410.083957088 -410.083957088 Force two-norm initial, final = 1.07288 5.41097e-11 Force max component initial, final = 1.00875 4.85604e-11 Final line search alpha, max atom move = 1 4.85604e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84833 | 0.84833 | 0.84833 | 0.0 | 82.38 Neigh | 0.063596 | 0.063596 | 0.063596 | 0.0 | 6.18 Comm | 0.031016 | 0.031016 | 0.031016 | 0.0 | 3.01 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.08 Other | | 0.08584 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 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 : 1772747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772747 -410.1754 -410.1754 -385.73065 -0.62301808 123.59437 -1280.1633 -410.1754 0 1772800 -410.18258 -410.18258 -145.08936 -162.18469 -147.77208 -125.31129 -410.18258 0 1772900 -410.1828 -410.1828 -11.543693 -15.792308 -17.211334 -1.6274385 -410.1828 0 1773000 -410.18281 -410.18281 0.35384287 0.49593861 0.22583932 0.33975067 -410.18281 0 1773100 -410.18281 -410.18281 0.40216619 -1.1615112 0.65154481 1.716465 -410.18281 0 1773200 -410.18281 -410.18281 0.028337183 -0.13358198 0.12329911 0.095294417 -410.18281 0 1773300 -410.18281 -410.18281 0.0038502922 0.0092629565 -0.0011330236 0.0034209438 -410.18281 0 1773400 -410.18281 -410.18281 0.0065581767 0.0009336244 0.0038536488 0.014887257 -410.18281 0 1773500 -410.18281 -410.18281 -9.9382667e-06 -2.839217e-05 -1.9121865e-05 1.7699234e-05 -410.18281 0 1773600 -410.18281 -410.18281 -1.7847525e-08 -9.9361503e-09 -3.2384018e-08 -1.1222407e-08 -410.18281 0 1773617 -410.18281 -410.18281 1.2362303e-08 1.6107961e-08 2.1825534e-08 -8.4658549e-10 -410.18281 0 Loop time of 1.17169 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 = -410.175401645 -410.182806209 -410.182806209 Force two-norm initial, final = 1.1458 2.41196e-11 Force max component initial, final = 1.09684 1.86914e-11 Final line search alpha, max atom move = 1 1.86914e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96853 | 0.96853 | 0.96853 | 0.0 | 82.66 Neigh | 0.064966 | 0.064966 | 0.064966 | 0.0 | 5.54 Comm | 0.035041 | 0.035041 | 0.035041 | 0.0 | 2.99 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.02 Modify | 0.0010164 | 0.0010164 | 0.0010164 | 0.0 | 0.09 Other | | 0.1019 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22784 ave 22784 max 22784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22784 Ave neighs/atom = 196.414 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 : 1773617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773617 -410.27556 -410.27556 -443.91059 -223.96498 147.91214 -1255.6789 -410.27556 0 1773700 -410.28278 -410.28278 -52.623873 -72.515251 -29.342974 -56.013394 -410.28278 0 1773800 -410.28282 -410.28282 -1.7418956 -0.67921685 -0.62748365 -3.9189862 -410.28282 0 1773900 -410.28283 -410.28283 0.72818453 0.73417298 -0.048644339 1.499025 -410.28283 0 1774000 -410.28283 -410.28283 -0.050813808 -0.014129104 0.0049680517 -0.14328037 -410.28283 0 1774100 -410.28283 -410.28283 -0.058172451 -0.057434137 -0.080552924 -0.036530291 -410.28283 0 1774200 -410.28283 -410.28283 -0.0062707514 -0.0048347367 -0.0062601066 -0.0077174109 -410.28283 0 1774300 -410.28283 -410.28283 0.00013468105 -0.00013208936 0.0001419224 0.00039421011 -410.28283 0 1774335 -410.28283 -410.28283 4.5880144e-05 -0.0016168782 0.0012993237 0.00045519491 -410.28283 0 Loop time of 0.898767 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 = -410.275564979 -410.28282639 -410.28282639 Force two-norm initial, final = 1.14361 1.83063e-06 Force max component initial, final = 1.07545 1.38425e-06 Final line search alpha, max atom move = 1 1.38425e-06 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74687 | 0.74687 | 0.74687 | 0.0 | 83.10 Neigh | 0.048666 | 0.048666 | 0.048666 | 0.0 | 5.41 Comm | 0.02686 | 0.02686 | 0.02686 | 0.0 | 2.99 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.09 Other | | 0.07544 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22808 ave 22808 max 22808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22808 Ave neighs/atom = 196.621 Neighbor list builds = 90 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1774335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774335 -410.37055 -410.37055 -392.27933 -259.54801 197.34122 -1114.6312 -410.37055 0 1774400 -410.37627 -410.37627 6.5843258 23.87284 -3.3582289 -0.76163405 -410.37627 0 1774500 -410.37638 -410.37638 -1.8280516 -2.4750205 -0.77696321 -2.2321711 -410.37638 0 1774600 -410.37638 -410.37638 3.1343512 4.361496 3.7016189 1.3399387 -410.37638 0 1774700 -410.37638 -410.37638 0.20242218 -0.50975532 0.49697432 0.62004754 -410.37638 0 1774800 -410.37638 -410.37638 0.27602765 -0.32711641 0.18241405 0.97278531 -410.37638 0 1774900 -410.37638 -410.37638 0.11843579 -0.17588716 0.22743222 0.30376232 -410.37638 0 1775000 -410.37638 -410.37638 0.034838864 0.070280568 0.028231308 0.0060047167 -410.37638 0 1775054 -410.37638 -410.37638 0.012285667 0.019432489 0.0039014906 0.013523022 -410.37638 0 Loop time of 0.927573 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 = -410.370554043 -410.376382165 -410.376382165 Force two-norm initial, final = 1.0346 2.13831e-05 Force max component initial, final = 0.954269 1.66321e-05 Final line search alpha, max atom move = 1 1.66321e-05 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78069 | 0.78069 | 0.78069 | 0.0 | 84.17 Neigh | 0.038005 | 0.038005 | 0.038005 | 0.0 | 4.10 Comm | 0.027414 | 0.027414 | 0.027414 | 0.0 | 2.96 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.09 Other | | 0.08049 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22820 ave 22820 max 22820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22820 Ave neighs/atom = 196.724 Neighbor list builds = 69 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1775054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775054 -410.45099 -410.45099 -309.86921 -274.48085 248.93428 -904.06107 -410.45099 0 1775100 -410.45481 -410.45481 24.537069 23.054201 18.563635 31.993372 -410.45481 0 1775200 -410.4549 -410.4549 0.4164757 2.2418958 0.38986019 -1.3823289 -410.4549 0 1775300 -410.45491 -410.45491 0.96622792 0.74312034 0.066374722 2.0891887 -410.45491 0 1775400 -410.45491 -410.45491 0.34041054 -0.062383076 0.42350627 0.66010844 -410.45491 0 1775500 -410.45491 -410.45491 -0.10468864 -0.089660455 0.11382453 -0.33823 -410.45491 0 1775585 -410.45491 -410.45491 -0.02961547 -0.05073391 0.0046882496 -0.04280075 -410.45491 0 Loop time of 0.686983 on 1 procs for 531 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.450987961 -410.454906293 -410.454906293 Force two-norm initial, final = 0.869136 7.44911e-05 Force max component initial, final = 0.773762 4.34153e-05 Final line search alpha, max atom move = 1 4.34153e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56966 | 0.56966 | 0.56966 | 0.0 | 82.92 Neigh | 0.037835 | 0.037835 | 0.037835 | 0.0 | 5.51 Comm | 0.020494 | 0.020494 | 0.020494 | 0.0 | 2.98 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.09 Other | | 0.05829 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22816 ave 22816 max 22816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22816 Ave neighs/atom = 196.69 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 : 1775585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775585 -410.50982 -410.50982 -228.50707 -314.35881 274.51191 -645.67432 -410.50982 0 1775600 -410.51161 -410.51161 -88.79556 -71.549655 -195.44675 0.60972701 -410.51161 0 1775700 -410.51188 -410.51188 -17.832676 -21.975642 -27.918027 -3.6043584 -410.51188 0 1775800 -410.5119 -410.5119 -7.9393796 -10.991242 -14.578229 1.7513321 -410.5119 0 1775900 -410.5119 -410.5119 -1.3606879 -2.0613047 -2.803485 0.78272589 -410.5119 0 1776000 -410.5119 -410.5119 2.0477109 3.6117904 5.0807553 -2.5494129 -410.5119 0 1776100 -410.51191 -410.51191 -0.3486965 -0.49596975 -1.1954602 0.64534041 -410.51191 0 1776200 -410.51191 -410.51191 -0.0042993565 -0.0024624924 -0.0060478392 -0.0043877378 -410.51191 0 1776300 -410.51191 -410.51191 0.00017220384 1.896953e-05 0.00029285117 0.00020479083 -410.51191 0 1776400 -410.51191 -410.51191 0.00052929522 0.00049020969 0.00019960954 0.00089806642 -410.51191 0 1776500 -410.51191 -410.51191 7.7939372e-07 -4.7736391e-07 4.1280258e-08 2.7742648e-06 -410.51191 0 1776600 -410.51191 -410.51191 9.5835703e-07 6.7527824e-07 1.2561899e-06 9.4360292e-07 -410.51191 0 1776700 -410.51191 -410.51191 2.589016e-08 3.5306364e-07 -2.7579837e-07 4.0520952e-10 -410.51191 0 1776729 -410.51191 -410.51191 2.7898381e-10 1.8392283e-09 1.6435074e-09 -2.6457842e-09 -410.51191 0 Loop time of 1.47882 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 = -410.509824804 -410.511905247 -410.511905247 Force two-norm initial, final = 0.680047 8.61142e-12 Force max component initial, final = 0.552497 2.26428e-12 Final line search alpha, max atom move = 1 2.26428e-12 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1589 | 1.1589 | 1.1589 | 0.0 | 78.37 Neigh | 0.15428 | 0.15428 | 0.15428 | 0.0 | 10.43 Comm | 0.047098 | 0.047098 | 0.047098 | 0.0 | 3.18 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.02 Modify | 0.0012314 | 0.0012314 | 0.0012314 | 0.0 | 0.08 Other | | 0.117 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 Neighbor list builds = 282 Dangerous builds = 221 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1776729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776729 -410.54314 -410.54314 -119.45889 -335.06636 333.89862 -357.20891 -410.54314 0 1776800 -410.54384 -410.54384 5.0384673 5.042872 5.172334 4.900196 -410.54384 0 1776900 -410.54386 -410.54386 3.5880422 0.14216322 -0.46280074 11.084764 -410.54386 0 1777000 -410.54386 -410.54386 4.2853185 2.2242016 1.8827902 8.7489637 -410.54386 0 1777100 -410.54387 -410.54387 -6.0882357 -8.2255716 1.2858141 -11.324949 -410.54387 0 1777200 -410.54387 -410.54387 -0.25979878 -0.41415485 -0.087536682 -0.27770479 -410.54387 0 1777300 -410.54387 -410.54387 -0.42991118 -0.29722845 -0.56575022 -0.42675488 -410.54387 0 1777400 -410.54387 -410.54387 0.44072738 0.75113237 0.20142756 0.36962223 -410.54387 0 1777500 -410.54387 -410.54387 -0.044010706 -0.11646113 -0.025854353 0.010283365 -410.54387 0 1777600 -410.54387 -410.54387 -0.083517544 -0.15008127 -0.040232522 -0.060238839 -410.54387 0 1777700 -410.54387 -410.54387 -0.0021524749 -0.0011634238 7.5129073e-05 -0.0053691298 -410.54387 0 1777800 -410.54387 -410.54387 -0.0042948728 -0.0059321912 -0.0056817105 -0.0012707167 -410.54387 0 1777900 -410.54387 -410.54387 0.00020781821 0.0001577914 0.00016558994 0.00030007328 -410.54387 0 1778000 -410.54387 -410.54387 1.6544885e-05 -3.4166718e-05 0.00010159874 -1.7797366e-05 -410.54387 0 1778100 -410.54387 -410.54387 9.7328762e-06 2.4049948e-05 6.8523036e-06 -1.7036228e-06 -410.54387 0 1778111 -410.54387 -410.54387 -1.7482389e-05 -2.5782852e-05 -1.8740958e-05 -7.9233563e-06 -410.54387 0 Loop time of 1.72554 on 1 procs for 1382 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.543141415 -410.543865437 -410.543865437 Force two-norm initial, final = 0.516245 2.82006e-08 Force max component initial, final = 0.305612 2.20603e-08 Final line search alpha, max atom move = 1 2.20603e-08 Iterations, force evaluations = 1382 2764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4422 | 1.4422 | 1.4422 | 0.0 | 83.58 Neigh | 0.083423 | 0.083423 | 0.083423 | 0.0 | 4.83 Comm | 0.051314 | 0.051314 | 0.051314 | 0.0 | 2.97 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.02 Modify | 0.0015244 | 0.0015244 | 0.0015244 | 0.0 | 0.09 Other | | 0.1468 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22668 ave 22668 max 22668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22668 Ave neighs/atom = 195.414 Neighbor list builds = 150 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 : 1778111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778111 -410.55084 -410.55084 -7.9431082 -335.22687 383.64195 -72.244406 -410.55084 0 1778200 -410.55099 -410.55099 -2.8989147 -3.8487949 -5.6602736 0.81232446 -410.55099 0 1778300 -410.55099 -410.55099 -2.2427989 -0.87408418 -6.0450236 0.19071108 -410.55099 0 1778400 -410.55099 -410.55099 -1.3125222 -2.8458633 -1.0952811 0.0035776541 -410.55099 0 1778500 -410.55099 -410.55099 0.010216607 0.012002061 0.010189331 0.0084584291 -410.55099 0 1778506 -410.55099 -410.55099 0.0078066033 0.021071218 0.0091202236 -0.0067716319 -410.55099 0 Loop time of 0.497799 on 1 procs for 395 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.550842336 -410.550993047 -410.550993047 Force two-norm initial, final = 0.441022 2.3703e-05 Force max component initial, final = 0.328185 1.80304e-05 Final line search alpha, max atom move = 1 1.80304e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42498 | 0.42498 | 0.42498 | 0.0 | 85.37 Neigh | 0.014431 | 0.014431 | 0.014431 | 0.0 | 2.90 Comm | 0.014237 | 0.014237 | 0.014237 | 0.0 | 2.86 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.09 Other | | 0.04362 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22648 ave 22648 max 22648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22648 Ave neighs/atom = 195.241 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1778506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778506 -410.53663 -410.53663 58.504623 -410.22066 412.52883 173.2057 -410.53663 0 1778600 -410.53692 -410.53692 4.0411886 3.7920463 0.32762178 8.0038977 -410.53692 0 1778700 -410.53692 -410.53692 -1.9237412 -1.1218247 -1.0559249 -3.5934739 -410.53692 0 1778800 -410.53692 -410.53692 -0.67716247 -1.1632989 -0.45086709 -0.41732147 -410.53692 0 1778900 -410.53692 -410.53692 -0.14414924 -0.3369208 0.12328543 -0.21881234 -410.53692 0 1778903 -410.53692 -410.53692 0.088739031 0.075830276 0.092001331 0.098385484 -410.53692 0 Loop time of 0.489035 on 1 procs for 397 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.536628151 -410.536920158 -410.536920158 Force two-norm initial, final = 0.521585 0.000168492 Force max component initial, final = 0.352896 8.41594e-05 Final line search alpha, max atom move = 1 8.41594e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41483 | 0.41483 | 0.41483 | 0.0 | 84.83 Neigh | 0.017917 | 0.017917 | 0.017917 | 0.0 | 3.66 Comm | 0.014269 | 0.014269 | 0.014269 | 0.0 | 2.92 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.09 Other | | 0.04151 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22652 ave 22652 max 22652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22652 Ave neighs/atom = 195.276 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 : 1778903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778903 -410.5574 -410.5574 -66.44258 -3.5469621 41.293971 -237.07475 -410.5574 0 1779000 -410.55767 -410.55767 -0.61814938 -5.2006452 0.80085114 2.5453459 -410.55767 0 1779100 -410.55767 -410.55767 0.32459035 0.6234184 0.24445445 0.10589821 -410.55767 0 1779200 -410.55767 -410.55767 0.022027896 0.023196085 0.055499491 -0.012611889 -410.55767 0 1779300 -410.55767 -410.55767 0.0019281686 -0.017019635 0.010385311 0.01241883 -410.55767 0 1779400 -410.55767 -410.55767 8.9411871e-07 -6.3196581e-05 -3.8910708e-05 0.00010478965 -410.55767 0 1779500 -410.55767 -410.55767 -1.3540217e-07 -9.6752209e-07 4.9026212e-07 7.1053462e-08 -410.55767 0 1779580 -410.55767 -410.55767 -1.1630309e-07 -1.8435931e-07 -2.4644632e-07 8.1896351e-08 -410.55767 0 Loop time of 0.81194 on 1 procs for 677 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.557396422 -410.557673073 -410.557673073 Force two-norm initial, final = 0.215046 2.73296e-10 Force max component initial, final = 0.202813 2.10807e-10 Final line search alpha, max atom move = 1 2.10807e-10 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70466 | 0.70466 | 0.70466 | 0.0 | 86.79 Neigh | 0.012949 | 0.012949 | 0.012949 | 0.0 | 1.59 Comm | 0.022584 | 0.022584 | 0.022584 | 0.0 | 2.78 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.01 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.09 Other | | 0.07091 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22652 ave 22652 max 22652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22652 Ave neighs/atom = 195.276 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 : 1779580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779580 -410.52947 -410.52947 88.165317 -455.464 402.98259 316.97736 -410.52947 0 1779600 -410.53001 -410.53001 -9.9008167 -16.590906 1.9252085 -15.036752 -410.53001 0 1779700 -410.53007 -410.53007 1.0840275 1.4716069 3.2977931 -1.5173174 -410.53007 0 1779800 -410.53007 -410.53007 -0.83397923 -1.3983043 0.16309522 -1.2667286 -410.53007 0 1779900 -410.53007 -410.53007 -0.24947475 -0.073545807 -0.29022787 -0.38465057 -410.53007 0 1780000 -410.53007 -410.53007 0.0078196345 -0.096789389 -0.0050157743 0.12526407 -410.53007 0 1780100 -410.53007 -410.53007 -0.0067433238 0.0063737044 -0.021374342 -0.0052293337 -410.53007 0 1780200 -410.53007 -410.53007 -0.0023110349 -0.0044769839 0.0012902644 -0.0037463851 -410.53007 0 1780300 -410.53007 -410.53007 -3.1887941e-07 -3.1536186e-06 2.4637151e-06 -2.6673478e-07 -410.53007 0 1780400 -410.53007 -410.53007 2.1484829e-09 -4.5102194e-09 -5.3012978e-10 1.1485798e-08 -410.53007 0 1780500 -410.53007 -410.53007 -4.8154632e-09 -5.1538355e-09 -5.2126455e-09 -4.0799085e-09 -410.53007 0 1780523 -410.53007 -410.53007 4.8172931e-09 -6.6336332e-10 5.780637e-09 9.3346056e-09 -410.53007 0 Loop time of 1.16891 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 = -410.529470146 -410.530067994 -410.530067994 Force two-norm initial, final = 0.592383 9.57769e-12 Force max component initial, final = 0.389624 7.98441e-12 Final line search alpha, max atom move = 1 7.98441e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0162 | 1.0162 | 1.0162 | 0.0 | 86.94 Neigh | 0.014899 | 0.014899 | 0.014899 | 0.0 | 1.27 Comm | 0.033463 | 0.033463 | 0.033463 | 0.0 | 2.86 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.02 Modify | 0.0010209 | 0.0010209 | 0.0010209 | 0.0 | 0.09 Other | | 0.1031 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22880 ave 22880 max 22880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22880 Ave neighs/atom = 197.241 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 : 1780523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780523 -410.49162 -410.49162 131.41512 -404.9745 367.56524 431.65462 -410.49162 0 1780600 -410.49252 -410.49252 -0.84824302 -0.61626992 -0.55376401 -1.3746951 -410.49252 0 1780700 -410.49253 -410.49253 -0.17143996 -0.0024177295 -0.73354161 0.22163945 -410.49253 0 1780800 -410.49253 -410.49253 -0.3201851 -0.17959256 -0.16298367 -0.61797906 -410.49253 0 1780900 -410.49253 -410.49253 0.00085164174 -0.0032612839 0.0028868786 0.0029293306 -410.49253 0 1781000 -410.49253 -410.49253 -0.00063530622 -0.0002789123 -0.0011502341 -0.00047677226 -410.49253 0 1781098 -410.49253 -410.49253 -0.0029642969 -0.0020268011 -0.0041456356 -0.0027204539 -410.49253 0 Loop time of 0.720223 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 = -410.49161962 -410.492530474 -410.492530474 Force two-norm initial, final = 0.606047 4.61892e-06 Force max component initial, final = 0.369281 3.54604e-06 Final line search alpha, max atom move = 1 3.54604e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61094 | 0.61094 | 0.61094 | 0.0 | 84.83 Neigh | 0.025056 | 0.025056 | 0.025056 | 0.0 | 3.48 Comm | 0.020919 | 0.020919 | 0.020919 | 0.0 | 2.90 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.08 Other | | 0.06259 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22892 ave 22892 max 22892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22892 Ave neighs/atom = 197.345 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 : 1781098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781098 -410.45049 -410.45049 164.44799 -322.59333 346.83457 469.10273 -410.45049 0 1781100 -410.45063 -410.45063 12.430515 27.984815 53.211837 -43.905107 -410.45063 0 1781200 -410.45148 -410.45148 -5.6195003 -11.045935 -3.2131278 -2.5994384 -410.45148 0 1781300 -410.45148 -410.45148 0.36676049 1.2557534 0.26127015 -0.41674205 -410.45148 0 1781400 -410.45148 -410.45148 0.019707738 -0.058778157 0.039118413 0.078782958 -410.45148 0 1781500 -410.45148 -410.45148 0.012012837 -0.0078421773 0.018553848 0.025326841 -410.45148 0 1781600 -410.45148 -410.45148 0.00031536172 0.0004825433 -0.00018720598 0.00065074783 -410.45148 0 1781700 -410.45148 -410.45148 0.0017772802 -0.00023897466 0.0047606035 0.00081021167 -410.45148 0 1781800 -410.45148 -410.45148 0.00048048066 0.00046445092 0.00045610165 0.00052088939 -410.45148 0 1781900 -410.45148 -410.45148 4.8471237e-08 -2.7363014e-07 -3.894894e-08 4.5799279e-07 -410.45148 0 1781921 -410.45148 -410.45148 -1.9613834e-07 8.0176861e-07 -3.6751541e-07 -1.0226682e-06 -410.45148 0 Loop time of 0.991882 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 = -410.45048971 -410.451483606 -410.451483606 Force two-norm initial, final = 0.582671 1.19075e-09 Force max component initial, final = 0.401354 8.74895e-10 Final line search alpha, max atom move = 1 8.74895e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85864 | 0.85864 | 0.85864 | 0.0 | 86.57 Neigh | 0.018414 | 0.018414 | 0.018414 | 0.0 | 1.86 Comm | 0.027632 | 0.027632 | 0.027632 | 0.0 | 2.79 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 0.09 Other | | 0.08611 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22900 ave 22900 max 22900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22900 Ave neighs/atom = 197.414 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 : 1781921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781921 -410.41131 -410.41131 186.71365 -223.43498 315.64593 467.93001 -410.41131 0 1782000 -410.41221 -410.41221 10.121722 8.8957363 22.657318 -1.1878879 -410.41221 0 1782100 -410.41222 -410.41222 -0.43260213 -0.41789178 -0.36874889 -0.51116571 -410.41222 0 1782200 -410.41222 -410.41222 0.040158584 -0.050481556 0.38663672 -0.21567942 -410.41222 0 1782300 -410.41222 -410.41222 0.036672993 0.082459759 -0.0043261043 0.031885324 -410.41222 0 1782400 -410.41222 -410.41222 0.062947731 0.019473959 0.070385493 0.098983741 -410.41222 0 1782500 -410.41222 -410.41222 0.02492533 0.019814445 -0.029140719 0.084102263 -410.41222 0 1782600 -410.41222 -410.41222 0.016783295 0.025703316 0.013904751 0.010741817 -410.41222 0 1782700 -410.41222 -410.41222 -0.011982153 -0.033520354 -0.0058185905 0.0033924855 -410.41222 0 1782800 -410.41222 -410.41222 -0.00082704481 -0.0041019315 0.0045806027 -0.0029598056 -410.41222 0 1782900 -410.41222 -410.41222 0.0043538346 0.00632098 0.0050022223 0.0017383014 -410.41222 0 1783000 -410.41222 -410.41222 0.00012422945 0.0002651119 0.00044190665 -0.0003343302 -410.41222 0 1783013 -410.41222 -410.41222 0.0032611462 0.0033897469 0.0029860408 0.0034076509 -410.41222 0 Loop time of 1.33222 on 1 procs for 1092 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.41131053 -410.412219232 -410.412219232 Force two-norm initial, final = 0.531721 4.84937e-06 Force max component initial, final = 0.400393 2.91565e-06 Final line search alpha, max atom move = 1 2.91565e-06 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1517 | 1.1517 | 1.1517 | 0.0 | 86.45 Neigh | 0.026806 | 0.026806 | 0.026806 | 0.0 | 2.01 Comm | 0.037368 | 0.037368 | 0.037368 | 0.0 | 2.80 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.02 Modify | 0.0012136 | 0.0012136 | 0.0012136 | 0.0 | 0.09 Other | | 0.1149 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22900 ave 22900 max 22900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22900 Ave neighs/atom = 197.414 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 : 1783013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783013 -410.37811 -410.37811 198.39752 -111.06379 279.47263 426.7837 -410.37811 0 1783100 -410.37879 -410.37879 0.29088006 0.93679822 0.97689079 -1.0410488 -410.37879 0 1783200 -410.3788 -410.3788 -0.11633136 0.12856315 -0.12589308 -0.35166415 -410.3788 0 1783300 -410.3788 -410.3788 -0.08264781 0.36259701 -0.19611974 -0.4144207 -410.3788 0 1783400 -410.3788 -410.3788 0.0293674 0.021234364 0.066819855 4.7981585e-05 -410.3788 0 1783500 -410.3788 -410.3788 0.0058689114 0.014282122 -0.0055591768 0.0088837886 -410.3788 0 1783600 -410.3788 -410.3788 0.010623192 -0.004997204 0.010208169 0.026658612 -410.3788 0 1783604 -410.3788 -410.3788 0.0097189055 0.015213873 0.00037528284 0.013567561 -410.3788 0 Loop time of 0.770867 on 1 procs for 591 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.378111407 -410.378797336 -410.378797336 Force two-norm initial, final = 0.457164 2.01106e-05 Force max component initial, final = 0.365232 1.30232e-05 Final line search alpha, max atom move = 1 1.30232e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65219 | 0.65219 | 0.65219 | 0.0 | 84.60 Neigh | 0.028289 | 0.028289 | 0.028289 | 0.0 | 3.67 Comm | 0.022474 | 0.022474 | 0.022474 | 0.0 | 2.92 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.08 Other | | 0.06712 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22896 ave 22896 max 22896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22896 Ave neighs/atom = 197.379 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 : 1783604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783604 -410.35389 -410.35389 179.52247 -28.278359 215.31872 351.52705 -410.35389 0 1783700 -410.35429 -410.35429 -1.1975207 -3.5376268 -0.038081052 -0.016854359 -410.35429 0 1783800 -410.3543 -410.3543 -0.44605316 -1.906125 -0.51133923 1.0793048 -410.3543 0 1783900 -410.3543 -410.3543 0.33639188 0.47457131 0.45622625 0.078378085 -410.3543 0 1783988 -410.3543 -410.3543 -0.025729431 -0.041534337 -0.015828992 -0.019824962 -410.3543 0 Loop time of 0.515331 on 1 procs for 384 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.353891812 -410.354295441 -410.354295441 Force two-norm initial, final = 0.360617 5.47049e-05 Force max component initial, final = 0.300871 3.5556e-05 Final line search alpha, max atom move = 1 3.5556e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43364 | 0.43364 | 0.43364 | 0.0 | 84.15 Neigh | 0.021741 | 0.021741 | 0.021741 | 0.0 | 4.22 Comm | 0.014933 | 0.014933 | 0.014933 | 0.0 | 2.90 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.09 Other | | 0.04449 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22872 ave 22872 max 22872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22872 Ave neighs/atom = 197.172 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 : 1783988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783988 -410.34106 -410.34106 169.9273 80.205359 162.32401 267.25252 -410.34106 0 1784000 -410.34119 -410.34119 2.2691505 3.5578659 -5.0768281 8.3264137 -410.34119 0 1784100 -410.34124 -410.34124 0.84490845 0.60964911 1.5783487 0.34672754 -410.34124 0 1784200 -410.34124 -410.34124 0.031259434 0.033599028 0.034747151 0.025432124 -410.34124 0 1784300 -410.34124 -410.34124 0.025241669 -0.01832787 0.052941656 0.04111122 -410.34124 0 1784400 -410.34124 -410.34124 -3.4437635e-05 -4.379364e-05 -4.9305441e-05 -1.0213823e-05 -410.34124 0 1784500 -410.34124 -410.34124 -7.0017639e-08 -6.4146173e-08 -6.1979912e-08 -8.3926833e-08 -410.34124 0 1784552 -410.34124 -410.34124 -1.2918844e-09 -2.2940856e-09 -2.1758588e-09 5.9429107e-10 -410.34124 0 Loop time of 0.695898 on 1 procs for 564 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.341055215 -410.341239184 -410.341239184 Force two-norm initial, final = 0.279521 6.14396e-12 Force max component initial, final = 0.22877 1.96398e-12 Final line search alpha, max atom move = 1 1.96398e-12 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60493 | 0.60493 | 0.60493 | 0.0 | 86.93 Neigh | 0.010295 | 0.010295 | 0.010295 | 0.0 | 1.48 Comm | 0.019391 | 0.019391 | 0.019391 | 0.0 | 2.79 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.09 Other | | 0.06052 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22860 ave 22860 max 22860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22860 Ave neighs/atom = 197.069 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 : 1784552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784552 -410.34032 -410.34032 126.60235 141.7159 67.176376 170.91478 -410.34032 0 1784600 -410.34037 -410.34037 -6.7997161 -22.864875 -1.5098148 3.9755411 -410.34037 0 1784700 -410.34038 -410.34038 -0.14629858 -0.4357128 0.030257185 -0.033440108 -410.34038 0 1784800 -410.34038 -410.34038 0.18130968 0.21359348 0.12401427 0.20632128 -410.34038 0 1784900 -410.34038 -410.34038 0.092324371 0.084085189 0.093974264 0.09891366 -410.34038 0 1785000 -410.34038 -410.34038 -0.015490881 0.0016715163 0.059509051 -0.10765321 -410.34038 0 1785100 -410.34038 -410.34038 -0.0093689132 0.0023809819 0.002801811 -0.033289532 -410.34038 0 1785200 -410.34038 -410.34038 -0.0099527659 -0.0029204088 -0.024399015 -0.0025388735 -410.34038 0 1785300 -410.34038 -410.34038 8.2469009e-05 0.0015362532 -0.0024875755 0.0011987293 -410.34038 0 1785400 -410.34038 -410.34038 -0.00021436837 -0.0002531605 -0.00019885552 -0.0001910891 -410.34038 0 1785500 -410.34038 -410.34038 2.2239405e-07 7.7671201e-07 2.277067e-06 -2.3865969e-06 -410.34038 0 1785600 -410.34038 -410.34038 -1.010233e-07 -6.2860816e-08 -1.4754328e-07 -9.2665804e-08 -410.34038 0 1785688 -410.34038 -410.34038 1.2855367e-08 2.9787681e-08 -4.9202202e-09 1.3698641e-08 -410.34038 0 Loop time of 1.43829 on 1 procs for 1136 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.340321433 -410.34037674 -410.34037674 Force two-norm initial, final = 0.199394 2.89651e-11 Force max component initial, final = 0.146323 2.55024e-11 Final line search alpha, max atom move = 1 2.55024e-11 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2548 | 1.2548 | 1.2548 | 0.0 | 87.25 Neigh | 0.014593 | 0.014593 | 0.014593 | 0.0 | 1.01 Comm | 0.039662 | 0.039662 | 0.039662 | 0.0 | 2.76 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.02 Modify | 0.0013359 | 0.0013359 | 0.0013359 | 0.0 | 0.09 Other | | 0.1276 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22868 ave 22868 max 22868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22868 Ave neighs/atom = 197.138 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 : 1785688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785688 -410.35131 -410.35131 69.802786 195.12758 -17.79336 32.074136 -410.35131 0 1785700 -410.35137 -410.35137 0.78144044 1.9047813 -1.0188558 1.4583959 -410.35137 0 1785800 -410.35138 -410.35138 0.96491929 1.9975355 0.25552456 0.64169778 -410.35138 0 1785900 -410.35138 -410.35138 0.53395695 0.85480721 1.3261779 -0.57911422 -410.35138 0 1786000 -410.35138 -410.35138 0.039560122 0.021799371 -0.043926105 0.1408071 -410.35138 0 1786049 -410.35138 -410.35138 0.035027418 0.092121501 -0.048003112 0.060963865 -410.35138 0 Loop time of 0.479642 on 1 procs for 361 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.351314382 -410.351375979 -410.351375979 Force two-norm initial, final = 0.173175 0.000103707 Force max component initial, final = 0.167067 7.8869e-05 Final line search alpha, max atom move = 1 7.8869e-05 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4134 | 0.4134 | 0.4134 | 0.0 | 86.19 Neigh | 0.0089917 | 0.0089917 | 0.0089917 | 0.0 | 1.87 Comm | 0.013699 | 0.013699 | 0.013699 | 0.0 | 2.86 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.09 Other | | 0.04302 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22896 ave 22896 max 22896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22896 Ave neighs/atom = 197.379 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 : 1786049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786049 -410.37218 -410.37218 -22.11067 204.79379 -128.03913 -143.08667 -410.37218 0 1786100 -410.37242 -410.37242 -1.6816623 -1.4033052 0.15542104 -3.7971027 -410.37242 0 1786200 -410.37242 -410.37242 3.0037934 3.0591809 3.9841108 1.9680885 -410.37242 0 1786300 -410.37242 -410.37242 -0.59442869 -1.0352497 0.0045984083 -0.75263482 -410.37242 0 1786400 -410.37242 -410.37242 -0.22193553 -0.39567073 -0.068570991 -0.20156486 -410.37242 0 1786500 -410.37242 -410.37242 -0.17233827 -0.17526413 -0.19909139 -0.14265928 -410.37242 0 1786600 -410.37242 -410.37242 -0.00030791561 -0.00024237169 -0.00016682588 -0.00051454925 -410.37242 0 1786618 -410.37242 -410.37242 -0.00063796042 -0.00095610614 -0.00059038693 -0.00036738819 -410.37242 0 Loop time of 0.722776 on 1 procs for 569 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.372180261 -410.372424715 -410.372424715 Force two-norm initial, final = 0.248663 1.05985e-06 Force max component initial, final = 0.175352 8.18517e-07 Final line search alpha, max atom move = 1 8.18517e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62341 | 0.62341 | 0.62341 | 0.0 | 86.25 Neigh | 0.015928 | 0.015928 | 0.015928 | 0.0 | 2.20 Comm | 0.020257 | 0.020257 | 0.020257 | 0.0 | 2.80 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.09 Other | | 0.06242 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22908 ave 22908 max 22908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22908 Ave neighs/atom = 197.483 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 : 1786618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786618 -410.39982 -410.39982 -81.41956 242.0062 -209.07542 -277.18945 -410.39982 0 1786700 -410.40033 -410.40033 -2.5386129 -3.2878256 -1.9605843 -2.3674288 -410.40033 0 1786800 -410.40033 -410.40033 0.42976758 0.3151564 0.13466047 0.83948587 -410.40033 0 1786900 -410.40033 -410.40033 -0.14842916 -0.30327413 -0.10394676 -0.038066568 -410.40033 0 1787000 -410.40033 -410.40033 0.061230287 0.054960311 0.072220729 0.056509821 -410.40033 0 1787100 -410.40033 -410.40033 0.050211922 0.073066899 0.035729201 0.041839666 -410.40033 0 1787195 -410.40033 -410.40033 -0.019140891 -0.016385037 -0.020912074 -0.020125562 -410.40033 0 Loop time of 0.724236 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 = -410.399819468 -410.400332878 -410.400332878 Force two-norm initial, final = 0.372802 4.1293e-05 Force max component initial, final = 0.237335 1.79067e-05 Final line search alpha, max atom move = 1 1.79067e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62185 | 0.62185 | 0.62185 | 0.0 | 85.86 Neigh | 0.018579 | 0.018579 | 0.018579 | 0.0 | 2.57 Comm | 0.020762 | 0.020762 | 0.020762 | 0.0 | 2.87 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.08 Other | | 0.0623 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22908 ave 22908 max 22908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22908 Ave neighs/atom = 197.483 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1787195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787195 -410.43084 -410.43084 -87.970339 306.7103 -244.24333 -326.37799 -410.43084 0 1787200 -410.43132 -410.43132 -145.03964 117.01115 -112.83186 -439.29821 -410.43132 0 1787300 -410.43153 -410.43153 -0.11653233 -0.49960995 -0.08370489 0.23371785 -410.43153 0 1787400 -410.43154 -410.43154 -0.17553943 -0.074400473 -0.34413525 -0.10808258 -410.43154 0 1787500 -410.43154 -410.43154 -0.023460315 -0.053133719 0.047307272 -0.064554499 -410.43154 0 1787600 -410.43154 -410.43154 -0.00093146043 0.0036119213 -0.0020730845 -0.0043332181 -410.43154 0 1787700 -410.43154 -410.43154 5.9311205e-05 -0.00016404902 0.00024794026 9.4042371e-05 -410.43154 0 1787800 -410.43154 -410.43154 -1.1062879e-06 -8.607149e-07 -9.2557823e-07 -1.5325707e-06 -410.43154 0 1787900 -410.43154 -410.43154 -6.0050264e-09 1.1292497e-08 -1.2472024e-08 -1.6835553e-08 -410.43154 0 1788000 -410.43154 -410.43154 1.6965761e-09 5.7828269e-10 1.9371279e-09 2.5743178e-09 -410.43154 0 1788002 -410.43154 -410.43154 -6.881873e-09 -1.7212217e-08 -2.5152998e-09 -9.1810173e-10 -410.43154 0 Loop time of 1.01988 on 1 procs for 807 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.430841472 -410.431535847 -410.431535847 Force two-norm initial, final = 0.447956 1.50474e-11 Force max component initial, final = 0.279435 1.47317e-11 Final line search alpha, max atom move = 1 1.47317e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88361 | 0.88361 | 0.88361 | 0.0 | 86.64 Neigh | 0.018579 | 0.018579 | 0.018579 | 0.0 | 1.82 Comm | 0.028393 | 0.028393 | 0.028393 | 0.0 | 2.78 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.02 Modify | 0.0010066 | 0.0010066 | 0.0010066 | 0.0 | 0.10 Other | | 0.08808 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22904 ave 22904 max 22904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22904 Ave neighs/atom = 197.448 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 : 1788002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788002 -410.46156 -410.46156 -113.76077 324.42132 -290.43179 -375.27184 -410.46156 0 1788100 -410.46238 -410.46238 -0.48248258 0.1447288 -0.9117829 -0.68039366 -410.46238 0 1788200 -410.46238 -410.46238 -1.1410861 -1.0270636 -2.8402594 0.44406481 -410.46238 0 1788300 -410.46238 -410.46238 -0.20876284 0.25589182 -1.1542113 0.272031 -410.46238 0 1788400 -410.46238 -410.46238 -0.0015506338 -0.066332365 -0.0062246508 0.067905114 -410.46238 0 1788500 -410.46238 -410.46238 0.011179969 -0.0046285873 0.026692354 0.011476139 -410.46238 0 1788600 -410.46238 -410.46238 0.0022038689 0.0035715178 -0.00049215184 0.0035322409 -410.46238 0 1788648 -410.46238 -410.46238 0.00015064799 0.00044119448 -8.1215382e-05 9.1964877e-05 -410.46238 0 Loop time of 0.815405 on 1 procs for 646 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.461560614 -410.462377529 -410.462377529 Force two-norm initial, final = 0.502737 3.96791e-07 Force max component initial, final = 0.321274 3.77566e-07 Final line search alpha, max atom move = 1 3.77566e-07 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69673 | 0.69673 | 0.69673 | 0.0 | 85.45 Neigh | 0.025912 | 0.025912 | 0.025912 | 0.0 | 3.18 Comm | 0.023026 | 0.023026 | 0.023026 | 0.0 | 2.82 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.09 Other | | 0.06887 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22916 ave 22916 max 22916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22916 Ave neighs/atom = 197.552 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 : 1788648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788648 -410.48828 -410.48828 -124.12895 331.98688 -334.92322 -369.45052 -410.48828 0 1788700 -410.48898 -410.48898 -3.7779775 -11.085353 6.9892858 -7.2378657 -410.48898 0 1788800 -410.489 -410.489 0.53125128 1.153514 -0.11735722 0.55759709 -410.489 0 1788900 -410.489 -410.489 0.059793777 0.01531224 0.10469917 0.059369917 -410.489 0 1789000 -410.489 -410.489 0.0043081136 0.01850967 -0.008147128 0.0025617987 -410.489 0 1789072 -410.489 -410.489 0.026713155 0.030976906 0.0087744766 0.040388082 -410.489 0 Loop time of 0.544529 on 1 procs for 424 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.488282476 -410.488996394 -410.488996394 Force two-norm initial, final = 0.520873 4.57752e-05 Force max component initial, final = 0.316262 3.45763e-05 Final line search alpha, max atom move = 1 3.45763e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4657 | 0.4657 | 0.4657 | 0.0 | 85.52 Neigh | 0.016031 | 0.016031 | 0.016031 | 0.0 | 2.94 Comm | 0.015399 | 0.015399 | 0.015399 | 0.0 | 2.83 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.08 Other | | 0.04685 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 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 : 1789072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789072 -410.50534 -410.50534 -78.704577 366.81335 -372.55459 -230.37249 -410.50534 0 1789100 -410.50569 -410.50569 -3.4184395 -8.246824 -4.5761685 2.567674 -410.50569 0 1789200 -410.50571 -410.50571 -8.349643 -13.389847 -8.3223051 -3.3367768 -410.50571 0 1789300 -410.50571 -410.50571 0.48216436 -0.3269489 -0.33380603 2.107248 -410.50571 0 1789400 -410.50571 -410.50571 -0.4337629 -0.37860272 -0.25118409 -0.6715019 -410.50571 0 1789500 -410.50571 -410.50571 -0.13269543 -0.19641502 -0.2014976 -0.00017366105 -410.50571 0 1789600 -410.50571 -410.50571 -0.023615523 -0.015518303 -0.066529708 0.011201441 -410.50571 0 1789700 -410.50571 -410.50571 -0.0029429929 -0.0014218274 -0.0093524367 0.0019452853 -410.50571 0 1789760 -410.50571 -410.50571 -0.00065842157 -3.6079694e-05 -0.0022814222 0.00034223718 -410.50571 0 Loop time of 0.862876 on 1 procs for 688 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.505342945 -410.505709265 -410.505709265 Force two-norm initial, final = 0.492578 1.97911e-06 Force max component initial, final = 0.318888 1.95325e-06 Final line search alpha, max atom move = 1 1.95325e-06 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74177 | 0.74177 | 0.74177 | 0.0 | 85.96 Neigh | 0.020948 | 0.020948 | 0.020948 | 0.0 | 2.43 Comm | 0.024431 | 0.024431 | 0.024431 | 0.0 | 2.83 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.09 Other | | 0.07484 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22661 ave 22661 max 22661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22661 Ave neighs/atom = 195.353 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 : 1789760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789760 -410.50651 -410.50651 -17.691602 318.49835 -356.94943 -14.623733 -410.50651 0 1789800 -410.50662 -410.50662 1.0836974 0.33500055 -2.0021965 4.9182883 -410.50662 0 1789900 -410.50663 -410.50663 -0.24317642 0.31465692 -0.38878602 -0.65540015 -410.50663 0 1790000 -410.50663 -410.50663 -0.1042049 -0.19322826 -0.047347242 -0.072039195 -410.50663 0 1790100 -410.50663 -410.50663 0.25878995 0.36398405 0.4453384 -0.032952594 -410.50663 0 1790200 -410.50663 -410.50663 0.079556837 0.043965033 0.15466808 0.040037403 -410.50663 0 1790300 -410.50663 -410.50663 0.047101769 0.003875226 0.12244314 0.014986945 -410.50663 0 1790400 -410.50663 -410.50663 0.021759082 -0.0040441518 0.021440673 0.047880725 -410.50663 0 1790500 -410.50663 -410.50663 0.00030068177 0.00012749719 0.00055545775 0.00021909037 -410.50663 0 1790600 -410.50663 -410.50663 2.372093e-05 -1.331764e-06 4.647969e-05 2.6014865e-05 -410.50663 0 1790609 -410.50663 -410.50663 -5.6115516e-05 -7.0502919e-05 -2.0867676e-05 -7.6975953e-05 -410.50663 0 Loop time of 1.04677 on 1 procs for 849 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.506512425 -410.506626439 -410.506626439 Force two-norm initial, final = 0.410077 9.85247e-08 Force max component initial, final = 0.305512 6.58825e-08 Final line search alpha, max atom move = 1 6.58825e-08 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92275 | 0.92275 | 0.92275 | 0.0 | 88.15 Neigh | 0.0022962 | 0.0022962 | 0.0022962 | 0.0 | 0.22 Comm | 0.028436 | 0.028436 | 0.028436 | 0.0 | 2.72 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.02 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.08 Other | | 0.09218 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22668 ave 22668 max 22668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22668 Ave neighs/atom = 195.414 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 : 1790609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790609 -410.48749 -410.48749 95.019543 334.90198 -319.33244 269.48909 -410.48749 0 1790700 -410.48793 -410.48793 2.9920983 -2.6643017 11.98011 -0.33951381 -410.48793 0 1790800 -410.48793 -410.48793 1.5490698 -0.80129524 2.6981474 2.7503571 -410.48793 0 1790900 -410.48793 -410.48793 0.24875732 0.37358904 -0.0091772818 0.3818602 -410.48793 0 1791000 -410.48793 -410.48793 0.16003187 0.2911807 0.13034745 0.058567476 -410.48793 0 1791100 -410.48793 -410.48793 -2.0385813e-05 0.00018029341 0.00095863752 -0.0012000884 -410.48793 0 1791200 -410.48793 -410.48793 3.9737296e-05 2.3506542e-05 -2.7434259e-05 0.0001231396 -410.48793 0 1791300 -410.48793 -410.48793 -2.6589933e-05 -6.3617924e-06 -6.6103358e-05 -7.304648e-06 -410.48793 0 1791400 -410.48793 -410.48793 -1.4254116e-08 2.9851142e-09 -2.1623909e-08 -2.4123552e-08 -410.48793 0 1791474 -410.48793 -410.48793 -1.4110249e-09 1.5868342e-10 -8.4538971e-09 4.0621389e-09 -410.48793 0 Loop time of 1.11716 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 = -410.487491642 -410.487933091 -410.487933091 Force two-norm initial, final = 0.463809 1.02335e-11 Force max component initial, final = 0.286637 7.23811e-12 Final line search alpha, max atom move = 1 7.23811e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95498 | 0.95498 | 0.95498 | 0.0 | 85.48 Neigh | 0.032855 | 0.032855 | 0.032855 | 0.0 | 2.94 Comm | 0.031696 | 0.031696 | 0.031696 | 0.0 | 2.84 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 0.08 Other | | 0.09649 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22668 ave 22668 max 22668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22668 Ave neighs/atom = 195.414 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 : 1791474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791474 -410.44641 -410.44641 202.71596 320.92606 -274.4199 561.64171 -410.44641 0 1791500 -410.44773 -410.44773 -11.907316 -67.448349 -74.537654 106.26406 -410.44773 0 1791600 -410.44794 -410.44794 -18.308734 -20.746226 -31.76352 -2.4164564 -410.44794 0 1791700 -410.44796 -410.44796 -7.8961912 -9.778147 -16.568103 2.6576765 -410.44796 0 1791800 -410.44796 -410.44796 -2.4780927 -2.9932746 -5.1608559 0.71985236 -410.44796 0 1791900 -410.44796 -410.44796 -1.5897276 -2.0613257 -3.9288151 1.2209579 -410.44796 0 1792000 -410.44796 -410.44796 -0.55469386 -0.65064644 -1.1134501 0.10001498 -410.44796 0 1792100 -410.44796 -410.44796 -1.5361258 -1.7200184 -2.7631896 -0.12516942 -410.44796 0 1792200 -410.44796 -410.44796 1.5914837 1.7891859 2.8749716 0.11029346 -410.44796 0 1792300 -410.44796 -410.44796 0.50910246 0.55425768 0.85019693 0.12285277 -410.44796 0 1792400 -410.44796 -410.44796 0.21136115 0.23060703 0.35446506 0.049011366 -410.44796 0 1792500 -410.44796 -410.44796 -0.062099214 -0.038285795 0.0073431204 -0.15535497 -410.44796 0 1792600 -410.44796 -410.44796 0.146544 0.13021165 0.20522227 0.10419809 -410.44796 0 1792700 -410.44796 -410.44796 7.5796193e-05 0.00037162522 0.00016002047 -0.00030425712 -410.44796 0 1792800 -410.44796 -410.44796 -1.2724179e-05 -1.6679889e-05 -1.0933241e-05 -1.0559407e-05 -410.44796 0 1792900 -410.44796 -410.44796 7.9915368e-07 9.2934671e-07 8.0093762e-07 6.671767e-07 -410.44796 0 1793000 -410.44796 -410.44796 -1.4679484e-08 -3.136736e-08 8.7517978e-10 -1.3546272e-08 -410.44796 0 1793100 -410.44796 -410.44796 -6.0279486e-09 -6.754672e-09 -4.3673558e-09 -6.961818e-09 -410.44796 0 1793200 -410.44796 -410.44796 3.523201e-09 1.6294937e-09 5.1331604e-09 3.8069489e-09 -410.44796 0 1793270 -410.44796 -410.44796 -5.7227311e-09 -1.2139571e-09 7.1966828e-10 -1.6673905e-08 -410.44796 0 Loop time of 2.47441 on 1 procs for 1796 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.446414012 -410.44796418 -410.44796418 Force two-norm initial, final = 0.619384 1.43879e-11 Force max component initial, final = 0.480727 1.42706e-11 Final line search alpha, max atom move = 1 1.42706e-11 Iterations, force evaluations = 1796 3592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9628 | 1.9628 | 1.9628 | 0.0 | 79.32 Neigh | 0.23357 | 0.23357 | 0.23357 | 0.0 | 9.44 Comm | 0.07667 | 0.07667 | 0.07667 | 0.0 | 3.10 Output | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.02 Modify | 0.0020642 | 0.0020642 | 0.0020642 | 0.0 | 0.08 Other | | 0.1988 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22660 ave 22660 max 22660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22660 Ave neighs/atom = 195.345 Neighbor list builds = 404 Dangerous builds = 367 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1793270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793270 -410.38399 -410.38399 234.55775 213.24232 -282.53367 772.96461 -410.38399 0 1793300 -410.38681 -410.38681 8.9141985 29.849702 2.381492 -5.4885986 -410.38681 0 1793400 -410.38699 -410.38699 -1.4705819 0.30061444 -2.7347416 -1.9776185 -410.38699 0 1793500 -410.38699 -410.38699 2.3889517 2.236031 2.0116967 2.9191273 -410.38699 0 1793600 -410.38699 -410.38699 -0.2462328 -0.23395577 -0.34632131 -0.15842132 -410.38699 0 1793700 -410.38699 -410.38699 0.0020957672 -0.0019296765 0.00094284489 0.0072741332 -410.38699 0 1793800 -410.38699 -410.38699 0.0071113975 0.0082364136 0.003167986 0.009929793 -410.38699 0 1793824 -410.38699 -410.38699 -0.0025865065 -0.0026835536 -0.0033420897 -0.0017338761 -410.38699 0 Loop time of 0.710913 on 1 procs for 554 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.383986962 -410.386994464 -410.386994464 Force two-norm initial, final = 0.759474 4.4473e-06 Force max component initial, final = 0.661716 2.86219e-06 Final line search alpha, max atom move = 1 2.86219e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59142 | 0.59142 | 0.59142 | 0.0 | 83.19 Neigh | 0.03904 | 0.03904 | 0.03904 | 0.0 | 5.49 Comm | 0.020897 | 0.020897 | 0.020897 | 0.0 | 2.94 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.09 Other | | 0.05882 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 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 : 1793824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793824 -410.30328 -410.30328 283.35274 128.68056 -244.50379 965.88144 -410.30328 0 1793900 -410.30795 -410.30795 9.6395585 0.9482583 8.3981614 19.572256 -410.30795 0 1794000 -410.30799 -410.30799 -0.59916393 -3.0738373 -4.4038376 5.680183 -410.30799 0 1794100 -410.30799 -410.30799 -0.078362315 0.56429138 -1.4759831 0.67660479 -410.30799 0 1794200 -410.308 -410.308 0.0076465249 0.10630899 0.0082575375 -0.091626949 -410.308 0 1794250 -410.308 -410.308 -0.0061895141 -0.0023004411 -0.017873098 0.001604997 -410.308 0 Loop time of 0.612386 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 = -410.303276579 -410.307995032 -410.307995032 Force two-norm initial, final = 0.904051 1.85729e-05 Force max component initial, final = 0.827019 1.53094e-05 Final line search alpha, max atom move = 1 1.53094e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46554 | 0.46554 | 0.46554 | 0.0 | 76.02 Neigh | 0.079663 | 0.079663 | 0.079663 | 0.0 | 13.01 Comm | 0.019894 | 0.019894 | 0.019894 | 0.0 | 3.25 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.07 Other | | 0.04674 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22776 ave 22776 max 22776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22776 Ave neighs/atom = 196.345 Neighbor list builds = 130 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 : 1794250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794250 -410.21108 -410.21108 334.03723 81.384725 -201.8803 1122.6073 -410.21108 0 1794300 -410.21719 -410.21719 -12.751897 -16.999159 4.716061 -25.972592 -410.21719 0 1794400 -410.21732 -410.21732 2.3264056 -0.623508 3.2481115 4.3546133 -410.21732 0 1794500 -410.21732 -410.21732 1.8451746 0.2124762 3.1538174 2.1692303 -410.21732 0 1794600 -410.21732 -410.21732 -0.045146822 0.19849496 -0.26673069 -0.067204732 -410.21732 0 1794700 -410.21732 -410.21732 0.067043516 0.049881214 0.036137455 0.11511188 -410.21732 0 1794800 -410.21732 -410.21732 0.00050359528 -0.00085824953 0.00086608977 0.0015029456 -410.21732 0 1794868 -410.21732 -410.21732 0.00015811523 0.00018196306 -0.00014112538 0.00043350801 -410.21732 0 Loop time of 0.781284 on 1 procs for 618 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.211080852 -410.217318226 -410.217318226 Force two-norm initial, final = 1.0309 4.36977e-07 Force max component initial, final = 0.961421 3.71197e-07 Final line search alpha, max atom move = 1 3.71197e-07 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66221 | 0.66221 | 0.66221 | 0.0 | 84.76 Neigh | 0.030548 | 0.030548 | 0.030548 | 0.0 | 3.91 Comm | 0.022518 | 0.022518 | 0.022518 | 0.0 | 2.88 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.08 Other | | 0.06522 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1794868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794868 -410.11506 -410.11506 287.8708 -81.953864 -202.59628 1148.1625 -410.11506 0 1794900 -410.12144 -410.12144 21.666071 0.68764232 30.695501 33.61507 -410.12144 0 1795000 -410.12168 -410.12168 -0.37746399 -13.579783 3.5262968 8.9210941 -410.12168 0 1795100 -410.12169 -410.12169 -0.97817267 -1.5863114 0.71713227 -2.0653389 -410.12169 0 1795200 -410.12169 -410.12169 0.13388672 -2.2055899 -0.33380055 2.9410506 -410.12169 0 1795268 -410.12169 -410.12169 -0.016235738 -0.031072846 -0.0052790353 -0.012355334 -410.12169 0 Loop time of 0.544279 on 1 procs for 400 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.115056851 -410.121686794 -410.121686794 Force two-norm initial, final = 1.05629 5.73467e-05 Force max component initial, final = 0.983592 2.66298e-05 Final line search alpha, max atom move = 1 2.66298e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43953 | 0.43953 | 0.43953 | 0.0 | 80.75 Neigh | 0.043419 | 0.043419 | 0.043419 | 0.0 | 7.98 Comm | 0.016449 | 0.016449 | 0.016449 | 0.0 | 3.02 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.08 Other | | 0.04436 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22768 ave 22768 max 22768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22768 Ave neighs/atom = 196.276 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1795268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795268 -410.01904 -410.01904 160.56086 -392.07739 -214.2528 1088.0128 -410.01904 0 1795300 -410.02491 -410.02491 -43.694002 -16.180198 -39.979299 -74.922508 -410.02491 0 1795400 -410.02513 -410.02513 -2.8954781 -6.5305212 -4.2306994 2.0747862 -410.02513 0 1795500 -410.02514 -410.02514 -0.99215306 -0.90829125 -0.61874342 -1.4494245 -410.02514 0 1795600 -410.02514 -410.02514 0.014029361 -0.014412517 0.046663112 0.009837489 -410.02514 0 1795651 -410.02514 -410.02514 -0.0011461583 0.013968622 -0.0097592054 -0.0076478918 -410.02514 0 Loop time of 0.500435 on 1 procs for 383 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.019036601 -410.025135181 -410.025135181 Force two-norm initial, final = 1.05928 1.76947e-05 Force max component initial, final = 0.932314 1.19753e-05 Final line search alpha, max atom move = 1 1.19753e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40936 | 0.40936 | 0.40936 | 0.0 | 81.80 Neigh | 0.03458 | 0.03458 | 0.03458 | 0.0 | 6.91 Comm | 0.015177 | 0.015177 | 0.015177 | 0.0 | 3.03 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.08 Other | | 0.04083 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22760 ave 22760 max 22760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22760 Ave neighs/atom = 196.207 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 : 1795651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795651 -409.92638 -409.92638 112.87817 -489.32465 -204.67807 1032.6372 -409.92638 0 1795700 -409.93167 -409.93167 10.911939 19.995603 21.407389 -8.6671762 -409.93167 0 1795800 -409.93181 -409.93181 -19.500858 -23.188621 -12.866758 -22.447196 -409.93181 0 1795900 -409.93181 -409.93181 0.63783803 -0.33464614 0.3476026 1.9005576 -409.93181 0 1796000 -409.93181 -409.93181 0.38878441 0.38321713 0.75412313 0.029012974 -409.93181 0 1796100 -409.93181 -409.93181 0.16725917 -0.18199295 0.085675606 0.59809486 -409.93181 0 1796200 -409.93181 -409.93181 0.053556594 0.019964708 0.044372669 0.096332406 -409.93181 0 1796300 -409.93181 -409.93181 0.0019457185 0.0024627054 0.0048294481 -0.001454998 -409.93181 0 1796400 -409.93181 -409.93181 4.3267832e-06 -9.2278219e-06 -8.0928568e-06 3.0301028e-05 -409.93181 0 1796500 -409.93181 -409.93181 -4.3229807e-08 -2.6721043e-08 -6.5719407e-08 -3.7248971e-08 -409.93181 0 Loop time of 1.04895 on 1 procs for 849 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.92638133 -409.931812144 -409.931812144 Force two-norm initial, final = 1.04228 9.64306e-11 Force max component initial, final = 0.885031 5.63324e-11 Final line search alpha, max atom move = 1 5.63324e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89599 | 0.89599 | 0.89599 | 0.0 | 85.42 Neigh | 0.033921 | 0.033921 | 0.033921 | 0.0 | 3.23 Comm | 0.029691 | 0.029691 | 0.029691 | 0.0 | 2.83 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.08 Other | | 0.08828 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22752 ave 22752 max 22752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22752 Ave neighs/atom = 196.138 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 : 1796500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796500 -409.84082 -409.84082 99.124266 -472.04493 -181.96237 951.3801 -409.84082 0 1796600 -409.84542 -409.84542 -15.328476 -10.099771 -24.218341 -11.667316 -409.84542 0 1796700 -409.84542 -409.84542 1.1048237 0.099206419 1.3185867 1.896678 -409.84542 0 1796800 -409.84542 -409.84542 -0.081040799 -0.1804579 -0.059434322 -0.0032301759 -409.84542 0 1796900 -409.84542 -409.84542 -0.057618333 0.063720242 -0.054207905 -0.18236734 -409.84542 0 1797000 -409.84542 -409.84542 -0.10682955 -0.23932393 -0.11704158 0.035876879 -409.84542 0 1797100 -409.84542 -409.84542 -0.036427442 -0.014468187 -0.12555347 0.030739328 -409.84542 0 1797200 -409.84542 -409.84542 -0.0057387538 0.0013534073 -0.0032004109 -0.015369258 -409.84542 0 1797300 -409.84542 -409.84542 -1.5740634e-07 7.4712374e-06 2.8635728e-06 -1.0807029e-05 -409.84542 0 1797366 -409.84542 -409.84542 -7.7067561e-10 9.1095928e-09 -5.6684481e-10 -1.0854775e-08 -409.84542 0 Loop time of 1.10646 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 = -409.84081623 -409.845419822 -409.845419822 Force two-norm initial, final = 0.967479 3.84315e-11 Force max component initial, final = 0.815507 9.30197e-12 Final line search alpha, max atom move = 1 9.30197e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95364 | 0.95364 | 0.95364 | 0.0 | 86.19 Neigh | 0.024135 | 0.024135 | 0.024135 | 0.0 | 2.18 Comm | 0.031007 | 0.031007 | 0.031007 | 0.0 | 2.80 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.0010324 | 0.0010324 | 0.0010324 | 0.0 | 0.09 Other | | 0.09645 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22956 ave 22956 max 22956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22956 Ave neighs/atom = 197.897 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 : 1797366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797366 -409.76472 -409.76472 93.003699 -424.08446 -155.4528 858.54835 -409.76472 0 1797400 -409.76826 -409.76826 8.1125016 7.3449925 12.439591 4.5529217 -409.76826 0 1797500 -409.76838 -409.76838 -1.6719932 -1.9601274 -2.2561891 -0.79966312 -409.76838 0 1797600 -409.76839 -409.76839 -0.17570809 -1.0647806 0.085133168 0.45252316 -409.76839 0 1797700 -409.76839 -409.76839 0.010750639 0.034122512 0.0015515516 -0.0034221455 -409.76839 0 1797800 -409.76839 -409.76839 -0.0013466401 -0.0089436205 0.0081764802 -0.0032727799 -409.76839 0 1797900 -409.76839 -409.76839 -7.8379779e-05 -0.00050644976 0.00037276961 -0.00010145919 -409.76839 0 1798000 -409.76839 -409.76839 -0.0012197639 -0.0011221372 -0.0012743012 -0.0012628535 -409.76839 0 1798100 -409.76839 -409.76839 1.3333379e-06 3.2968823e-06 4.1007848e-07 2.93053e-07 -409.76839 0 1798200 -409.76839 -409.76839 3.8853515e-09 1.0933947e-08 -1.8468294e-08 1.9190401e-08 -409.76839 0 1798300 -409.76839 -409.76839 7.3166085e-09 1.7408082e-08 1.4670319e-08 -1.0128575e-08 -409.76839 0 1798309 -409.76839 -409.76839 -4.1247929e-10 7.2156297e-09 4.8289627e-10 -8.9359639e-09 -409.76839 0 Loop time of 1.20187 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 = -409.764721028 -409.768385462 -409.768385462 Force two-norm initial, final = 0.870825 1.58477e-11 Force max component initial, final = 0.736037 7.65906e-12 Final line search alpha, max atom move = 1 7.65906e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0343 | 1.0343 | 1.0343 | 0.0 | 86.06 Neigh | 0.029332 | 0.029332 | 0.029332 | 0.0 | 2.44 Comm | 0.033818 | 0.033818 | 0.033818 | 0.0 | 2.81 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.02 Modify | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 0.08 Other | | 0.1031 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22980 ave 22980 max 22980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22980 Ave neighs/atom = 198.103 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1798309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798309 -409.69945 -409.69945 87.803763 -359.56132 -128.94807 751.92068 -409.69945 0 1798400 -409.70217 -409.70217 14.53894 20.680909 -12.017091 34.953003 -409.70217 0 1798500 -409.70218 -409.70218 0.66037747 0.28848474 0.65628342 1.0363642 -409.70218 0 1798600 -409.70218 -409.70218 -0.81725845 -1.5841694 -0.42759418 -0.44001174 -409.70218 0 1798700 -409.70218 -409.70218 -0.0016281727 -0.00093752994 -0.014536977 0.010589989 -409.70218 0 1798800 -409.70218 -409.70218 -6.9555881e-05 -7.6497656e-05 -0.00064402771 0.00051185772 -409.70218 0 1798900 -409.70218 -409.70218 -0.00020211025 -7.1064633e-05 -0.00038056972 -0.00015469639 -409.70218 0 1798951 -409.70218 -409.70218 2.1393735e-06 5.8669143e-06 -1.9019708e-06 2.453177e-06 -409.70218 0 Loop time of 0.815762 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 = -409.699445892 -409.702177149 -409.702177149 Force two-norm initial, final = 0.756744 7.74623e-09 Force max component initial, final = 0.64471 5.03206e-09 Final line search alpha, max atom move = 1 5.03206e-09 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69351 | 0.69351 | 0.69351 | 0.0 | 85.01 Neigh | 0.02826 | 0.02826 | 0.02826 | 0.0 | 3.46 Comm | 0.02359 | 0.02359 | 0.02359 | 0.0 | 2.89 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.09 Other | | 0.06949 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22996 ave 22996 max 22996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22996 Ave neighs/atom = 198.241 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 : 1798951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798951 -409.64588 -409.64588 76.317416 -289.98832 -106.47872 625.41929 -409.64588 0 1799000 -409.64769 -409.64769 35.572799 47.897788 59.227878 -0.40726992 -409.64769 0 1799100 -409.64774 -409.64774 3.4691517 1.839755 5.2969559 3.2707443 -409.64774 0 1799200 -409.64774 -409.64774 0.014262903 -0.0028469751 0.036313415 0.0093222693 -409.64774 0 1799300 -409.64774 -409.64774 0.080465267 0.16727545 0.039266401 0.03485395 -409.64774 0 1799400 -409.64774 -409.64774 0.0017327863 -0.0081939959 0.0093441327 0.004048222 -409.64774 0 1799445 -409.64774 -409.64774 -0.00021729396 -0.0018344818 -0.0011278715 0.0023104714 -409.64774 0 Loop time of 0.631391 on 1 procs for 494 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.645881885 -409.64773694 -409.64773694 Force two-norm initial, final = 0.625743 2.72716e-06 Force max component initial, final = 0.536311 1.98098e-06 Final line search alpha, max atom move = 1 1.98098e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53605 | 0.53605 | 0.53605 | 0.0 | 84.90 Neigh | 0.023025 | 0.023025 | 0.023025 | 0.0 | 3.65 Comm | 0.01824 | 0.01824 | 0.01824 | 0.0 | 2.89 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.09 Other | | 0.05338 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22996 ave 22996 max 22996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22996 Ave neighs/atom = 198.241 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 : 1799445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799445 -409.60455 -409.60455 60.746973 -216.70999 -87.010219 485.96113 -409.60455 0 1799500 -409.60565 -409.60565 -5.4828855 -4.7834927 -6.7993559 -4.865808 -409.60565 0 1799600 -409.60566 -409.60566 -4.9932288 -5.1696147 -5.2644487 -4.545623 -409.60566 0 1799700 -409.60566 -409.60566 -0.31519116 -0.58658265 -0.74386678 0.38487596 -409.60566 0 1799800 -409.60566 -409.60566 0.085596599 0.29257323 -0.16208199 0.12629856 -409.60566 0 1799900 -409.60566 -409.60566 0.20179858 0.057258311 0.49519653 0.052940894 -409.60566 0 1800000 -409.60566 -409.60566 0.20594798 0.11148607 -0.012815335 0.51917321 -409.60566 0 1800100 -409.60566 -409.60566 0.17902716 0.32454002 0.17864956 0.033891903 -409.60566 0 1800200 -409.60566 -409.60566 -0.00011347396 -0.0012297972 0.00024128445 0.00064809083 -409.60566 0 1800300 -409.60566 -409.60566 0.00039401548 0.00025517999 0.00017992048 0.00074694597 -409.60566 0 1800373 -409.60566 -409.60566 3.9345284e-05 -7.9796984e-05 7.8840885e-05 0.00011899195 -409.60566 0 Loop time of 1.17212 on 1 procs for 928 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.604552149 -409.605662228 -409.605662228 Force two-norm initial, final = 0.483676 1.41183e-07 Force max component initial, final = 0.416766 1.02038e-07 Final line search alpha, max atom move = 1 1.02038e-07 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99263 | 0.99263 | 0.99263 | 0.0 | 84.69 Neigh | 0.045724 | 0.045724 | 0.045724 | 0.0 | 3.90 Comm | 0.033693 | 0.033693 | 0.033693 | 0.0 | 2.87 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.00099993 | 0.00099993 | 0.00099993 | 0.0 | 0.09 Other | | 0.09887 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23016 ave 23016 max 23016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23016 Ave neighs/atom = 198.414 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 : 1800373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800373 -409.57578 -409.57578 42.785549 -140.85397 -69.668518 338.87913 -409.57578 0 1800400 -409.57629 -409.57629 10.950983 9.9345278 21.726804 1.1916155 -409.57629 0 1800500 -409.57632 -409.57632 -0.82796084 -0.018382543 -2.0703606 -0.39513936 -409.57632 0 1800600 -409.57632 -409.57632 -0.084081046 0.22147522 -0.13821827 -0.33550009 -409.57632 0 1800700 -409.57632 -409.57632 0.061376487 0.14979515 0.2528525 -0.21851819 -409.57632 0 1800800 -409.57632 -409.57632 0.0011094983 0.001112383 0.0010716759 0.001144436 -409.57632 0 1800857 -409.57632 -409.57632 -9.3769956e-05 0.00031246036 -0.00020163652 -0.00039213371 -409.57632 0 Loop time of 0.607025 on 1 procs for 484 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.575780345 -409.576321317 -409.576321317 Force two-norm initial, final = 0.335291 4.66832e-07 Force max component initial, final = 0.290651 3.36301e-07 Final line search alpha, max atom move = 1 3.36301e-07 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51985 | 0.51985 | 0.51985 | 0.0 | 85.64 Neigh | 0.017155 | 0.017155 | 0.017155 | 0.0 | 2.83 Comm | 0.01727 | 0.01727 | 0.01727 | 0.0 | 2.85 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.02 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.09 Other | | 0.0521 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23176 ave 23176 max 23176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23176 Ave neighs/atom = 199.793 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 : 1800857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800857 -409.55976 -409.55976 23.743172 -63.352115 -53.748222 188.32985 -409.55976 0 1800900 -409.55993 -409.55993 0.14112643 1.9948108 -0.32195045 -1.2494811 -409.55993 0 1801000 -409.55993 -409.55993 0.42157218 0.56311553 0.47413422 0.22746678 -409.55993 0 1801100 -409.55993 -409.55993 -0.17769926 -0.31546901 0.13125175 -0.34888051 -409.55993 0 1801200 -409.55993 -409.55993 -0.14039464 0.063485843 -0.33186616 -0.1528036 -409.55993 0 1801300 -409.55993 -409.55993 -0.094628704 -0.089145998 -0.064441587 -0.13029853 -409.55993 0 1801339 -409.55993 -409.55993 0.0081700601 0.0023194242 -0.010184475 0.032375231 -409.55993 0 Loop time of 0.602376 on 1 procs for 482 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.559762178 -409.559934297 -409.559934297 Force two-norm initial, final = 0.185135 3.10797e-05 Force max component initial, final = 0.161537 2.77682e-05 Final line search alpha, max atom move = 1 2.77682e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51647 | 0.51647 | 0.51647 | 0.0 | 85.74 Neigh | 0.015806 | 0.015806 | 0.015806 | 0.0 | 2.62 Comm | 0.017206 | 0.017206 | 0.017206 | 0.0 | 2.86 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.09 Other | | 0.05222 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23172 ave 23172 max 23172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23172 Ave neighs/atom = 199.759 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 : 1801339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801339 -409.55661 -409.55661 4.7102921 15.073278 -38.648442 37.70604 -409.55661 0 1801400 -409.55662 -409.55662 -0.16959753 -0.43115226 -1.440452 1.3628116 -409.55662 0 1801500 -409.55662 -409.55662 -0.014411329 0.48262993 0.68054063 -1.2064045 -409.55662 0 1801600 -409.55662 -409.55662 0.36493852 0.28712286 0.26709684 0.54059586 -409.55662 0 1801700 -409.55662 -409.55662 0.0037419446 -0.0021872945 0.0071527636 0.0062603647 -409.55662 0 1801732 -409.55662 -409.55662 0.0033121332 0.0034490457 0.0028378193 0.0036495345 -409.55662 0 Loop time of 0.472227 on 1 procs for 393 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.556610136 -409.556624148 -409.556624148 Force two-norm initial, final = 0.0506435 5.04746e-06 Force max component initial, final = 0.0331513 3.13042e-06 Final line search alpha, max atom move = 1 3.13042e-06 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41475 | 0.41475 | 0.41475 | 0.0 | 87.83 Neigh | 0.0027912 | 0.0027912 | 0.0027912 | 0.0 | 0.59 Comm | 0.012979 | 0.012979 | 0.012979 | 0.0 | 2.75 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.09 Other | | 0.04119 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23168 ave 23168 max 23168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23168 Ave neighs/atom = 199.724 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1801732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801732 -409.56638 -409.56638 -13.375924 93.851559 -23.786566 -110.19276 -409.56638 0 1801800 -409.56644 -409.56644 2.469517 4.5583275 3.9148955 -1.0646721 -409.56644 0 1801900 -409.56644 -409.56644 -0.43090304 -1.2332843 -1.341295 1.2818701 -409.56644 0 1802000 -409.56644 -409.56644 -1.1090648 -1.5204446 -1.6744534 -0.13229642 -409.56644 0 1802100 -409.56644 -409.56644 -2.8227811 -2.814315 -2.9035363 -2.7504921 -409.56644 0 1802200 -409.56644 -409.56644 -0.035471931 0.0016803128 0.024855293 -0.1329514 -409.56644 0 1802300 -409.56644 -409.56644 0.0047837388 0.0071495883 0.0068925781 0.00030905008 -409.56644 0 1802400 -409.56644 -409.56644 0.00043913331 -0.0010434354 -0.0011755424 0.0035363777 -409.56644 0 1802500 -409.56644 -409.56644 3.6787935e-07 5.4474104e-06 9.2101694e-06 -1.3553942e-05 -409.56644 0 1802600 -409.56644 -409.56644 2.1835453e-07 3.8721351e-07 1.1350712e-07 1.5434297e-07 -409.56644 0 1802694 -409.56644 -409.56644 1.1744626e-09 -6.7155378e-09 3.9295237e-09 6.3094019e-09 -409.56644 0 Loop time of 1.22788 on 1 procs for 962 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.566376012 -409.566443454 -409.566443454 Force two-norm initial, final = 0.130313 9.074e-12 Force max component initial, final = 0.0945202 5.75992e-12 Final line search alpha, max atom move = 1 5.75992e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0664 | 1.0664 | 1.0664 | 0.0 | 86.85 Neigh | 0.017913 | 0.017913 | 0.017913 | 0.0 | 1.46 Comm | 0.034059 | 0.034059 | 0.034059 | 0.0 | 2.77 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.001034 | 0.001034 | 0.001034 | 0.0 | 0.08 Other | | 0.1083 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23156 ave 23156 max 23156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23156 Ave neighs/atom = 199.621 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 : 1802694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802694 -409.58905 -409.58905 -29.573585 172.52136 -8.6708346 -252.57128 -409.58905 0 1802700 -409.58931 -409.58931 -73.617981 -79.220783 -117.00695 -24.626212 -409.58931 0 1802800 -409.58938 -409.58938 -11.01665 -13.288966 -15.749607 -4.0113776 -409.58938 0 1802900 -409.58938 -409.58938 -2.0337598 -3.2982199 -3.9737224 1.1706628 -409.58938 0 1803000 -409.58938 -409.58938 -0.20777467 -0.51765596 -0.58011156 0.47444352 -409.58938 0 1803100 -409.58938 -409.58938 0.60661602 1.7551305 0.89238174 -0.82766414 -409.58938 0 1803200 -409.58938 -409.58938 -0.026190123 -0.054742029 0.010219496 -0.034047838 -409.58938 0 1803300 -409.58938 -409.58938 0.00023419823 0.00050065747 -7.9501829e-06 0.0002098874 -409.58938 0 1803400 -409.58938 -409.58938 -9.9686073e-05 -0.00010976093 -0.00010277899 -8.6518306e-05 -409.58938 0 1803500 -409.58938 -409.58938 6.0322266e-09 1.4373893e-09 6.7765061e-09 9.8827846e-09 -409.58938 0 1803600 -409.58938 -409.58938 6.8106757e-09 2.8150437e-08 -1.4396892e-10 -7.574441e-09 -409.58938 0 1803700 -409.58938 -409.58938 2.8244458e-09 3.3498174e-09 3.4004851e-09 1.723035e-09 -409.58938 0 Loop time of 1.28151 on 1 procs for 1006 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.589054548 -409.589379987 -409.589379987 Force two-norm initial, final = 0.27284 5.02096e-12 Force max component initial, final = 0.216644 2.9168e-12 Final line search alpha, max atom move = 1 2.9168e-12 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0774 | 1.0774 | 1.0774 | 0.0 | 84.07 Neigh | 0.05691 | 0.05691 | 0.05691 | 0.0 | 4.44 Comm | 0.037393 | 0.037393 | 0.037393 | 0.0 | 2.92 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.0010984 | 0.0010984 | 0.0010984 | 0.0 | 0.09 Other | | 0.1085 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23176 ave 23176 max 23176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23176 Ave neighs/atom = 199.793 Neighbor list builds = 104 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1803700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803700 -409.62457 -409.62457 -42.904019 250.69994 7.2656241 -386.67762 -409.62457 0 1803800 -409.62533 -409.62533 -6.2622166 0.63566959 0.92241216 -20.344732 -409.62533 0 1803900 -409.62534 -409.62534 -3.3621353 -0.82190072 -0.46001279 -8.8044924 -409.62534 0 1804000 -409.62534 -409.62534 -0.97512325 -0.7860897 -0.75043828 -1.3888418 -409.62534 0 1804100 -409.62534 -409.62534 0.057982172 0.33225043 -0.15021946 -0.0080844595 -409.62534 0 1804200 -409.62534 -409.62534 0.0096902938 0.056967528 0.014326351 -0.042222998 -409.62534 0 1804300 -409.62534 -409.62534 -0.010883778 0.00040910343 0.0043294615 -0.037389899 -409.62534 0 1804400 -409.62534 -409.62534 0.00023321943 0.0012865379 -0.0012463529 0.00065947335 -409.62534 0 1804500 -409.62534 -409.62534 -9.8089374e-08 -1.8990803e-06 3.2108568e-06 -1.6060446e-06 -409.62534 0 1804538 -409.62534 -409.62534 4.8390161e-08 -3.3600918e-07 2.8318051e-07 1.9799915e-07 -409.62534 0 Loop time of 1.13894 on 1 procs for 838 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.624568896 -409.625341914 -409.625341914 Force two-norm initial, final = 0.411505 4.39079e-10 Force max component initial, final = 0.33166 2.88136e-10 Final line search alpha, max atom move = 1 2.88136e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88415 | 0.88415 | 0.88415 | 0.0 | 77.63 Neigh | 0.1264 | 0.1264 | 0.1264 | 0.0 | 11.10 Comm | 0.036526 | 0.036526 | 0.036526 | 0.0 | 3.21 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.08 Other | | 0.09079 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23036 ave 23036 max 23036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23036 Ave neighs/atom = 198.586 Neighbor list builds = 222 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1804538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804538 -409.67274 -409.67274 -52.261026 328.02559 24.622202 -509.43087 -409.67274 0 1804600 -409.6741 -409.6741 -4.6554392 -1.9890773 0.71499117 -12.692232 -409.6741 0 1804700 -409.67412 -409.67412 -4.2063395 -4.1601136 -5.0192649 -3.43964 -409.67412 0 1804800 -409.67412 -409.67412 -0.55428924 -0.81921772 -0.63669025 -0.20695974 -409.67412 0 1804900 -409.67412 -409.67412 0.14691115 0.16887516 0.24675111 0.025107175 -409.67412 0 1804999 -409.67412 -409.67412 0.0080220717 0.0093744118 0.007733149 0.0069586544 -409.67412 0 Loop time of 0.607581 on 1 procs for 461 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.672735875 -409.674120906 -409.674120906 Force two-norm initial, final = 0.541841 1.38322e-05 Force max component initial, final = 0.436918 8.03768e-06 Final line search alpha, max atom move = 1 8.03768e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50986 | 0.50986 | 0.50986 | 0.0 | 83.92 Neigh | 0.027164 | 0.027164 | 0.027164 | 0.0 | 4.47 Comm | 0.017822 | 0.017822 | 0.017822 | 0.0 | 2.93 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.09 Other | | 0.05214 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23036 ave 23036 max 23036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23036 Ave neighs/atom = 198.586 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 : 1804999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804999 -409.73321 -409.73321 -56.300155 404.16675 44.100635 -617.16785 -409.73321 0 1805000 -409.73338 -409.73338 98.336197 129.94594 37.168947 127.8937 -409.73338 0 1805100 -409.73529 -409.73529 6.5036816 -6.8662721 0.91405975 25.463257 -409.73529 0 1805200 -409.73533 -409.73533 3.6560263 -0.28354302 0.26865291 10.982969 -409.73533 0 1805300 -409.73533 -409.73533 -0.5702809 0.66427712 0.71259696 -3.0877168 -409.73533 0 1805400 -409.73533 -409.73533 -0.62316251 -0.89930902 -0.35871845 -0.61146006 -409.73533 0 1805500 -409.73533 -409.73533 -0.34301302 -0.28569918 -0.39333081 -0.35000906 -409.73533 0 1805600 -409.73533 -409.73533 -0.00043962472 0.0067772529 0.0071751519 -0.015271279 -409.73533 0 1805700 -409.73533 -409.73533 3.8110936e-05 1.6044133e-05 -3.6686809e-05 0.00013497548 -409.73533 0 1805754 -409.73533 -409.73533 -4.2042955e-07 4.1408516e-05 -3.3750928e-05 -8.9188771e-06 -409.73533 0 Loop time of 1.10074 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 = -409.733207366 -409.735330006 -409.735330006 Force two-norm initial, final = 0.660733 4.84949e-08 Force max component initial, final = 0.529272 3.54984e-08 Final line search alpha, max atom move = 1 3.54984e-08 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81987 | 0.81987 | 0.81987 | 0.0 | 74.48 Neigh | 0.15773 | 0.15773 | 0.15773 | 0.0 | 14.33 Comm | 0.037244 | 0.037244 | 0.037244 | 0.0 | 3.38 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.08 Other | | 0.08479 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23028 ave 23028 max 23028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23028 Ave neighs/atom = 198.517 Neighbor list builds = 290 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1805754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805754 -409.8053 -409.8053 -71.616302 453.35383 63.930597 -732.13333 -409.8053 0 1805800 -409.80819 -409.80819 56.022285 60.925929 83.573469 23.567456 -409.80819 0 1805900 -409.80828 -409.80828 11.728468 16.402591 14.826318 3.9564951 -409.80828 0 1806000 -409.80829 -409.80829 -0.91663027 -0.45590305 -0.089706848 -2.2042809 -409.80829 0 1806100 -409.80829 -409.80829 1.2999165 0.62444048 0.5715734 2.7037357 -409.80829 0 1806200 -409.80829 -409.80829 0.0042923323 0.011378362 0.018566487 -0.017067852 -409.80829 0 1806300 -409.80829 -409.80829 0.0036226534 0.0056007932 0.0039682059 0.001298961 -409.80829 0 1806400 -409.80829 -409.80829 2.0461925e-05 -8.1648648e-05 -7.4557283e-05 0.0002175917 -409.80829 0 1806500 -409.80829 -409.80829 -8.3469678e-06 3.272473e-05 -4.7301937e-05 -1.0463697e-05 -409.80829 0 1806577 -409.80829 -409.80829 1.2387933e-08 3.2918898e-08 4.4642704e-09 -2.1936941e-10 -409.80829 0 Loop time of 1.21344 on 1 procs for 823 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.805298962 -409.808290656 -409.808290656 Force two-norm initial, final = 0.772232 2.91709e-11 Force max component initial, final = 0.627798 2.82157e-11 Final line search alpha, max atom move = 1 2.82157e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91171 | 0.91171 | 0.91171 | 0.0 | 75.13 Neigh | 0.16481 | 0.16481 | 0.16481 | 0.0 | 13.58 Comm | 0.040476 | 0.040476 | 0.040476 | 0.0 | 3.34 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.08 Other | | 0.0953 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22816 ave 22816 max 22816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22816 Ave neighs/atom = 196.69 Neighbor list builds = 288 Dangerous builds = 250 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1806577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806577 -409.88737 -409.88737 -119.01845 440.54444 82.717428 -880.31722 -409.88737 0 1806600 -409.89113 -409.89113 -6.9733413 5.6494779 -4.860372 -21.70913 -409.89113 0 1806700 -409.89143 -409.89143 11.210172 2.6209631 19.782815 11.226739 -409.89143 0 1806800 -409.89143 -409.89143 1.5523518 1.5773926 1.0170009 2.0626619 -409.89143 0 1806900 -409.89143 -409.89143 1.3852959 1.2077513 1.292164 1.6559725 -409.89143 0 1807000 -409.89143 -409.89143 0.56840943 0.56133183 0.35074158 0.79315488 -409.89143 0 1807100 -409.89143 -409.89143 0.059078017 -0.039489496 0.01271946 0.20400409 -409.89143 0 1807200 -409.89143 -409.89143 0.0027168743 0.0026335901 0.0017846635 0.0037323694 -409.89143 0 1807300 -409.89143 -409.89143 -4.7432888e-05 -0.00012407158 -0.00012535001 0.00010712293 -409.89143 0 1807321 -409.89143 -409.89143 -7.0704498e-05 -6.8522292e-05 -6.4211083e-05 -7.9380118e-05 -409.89143 0 Loop time of 0.920371 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 = -409.887367004 -409.891431974 -409.891431974 Force two-norm initial, final = 0.883254 1.05837e-07 Force max component initial, final = 0.754772 6.80762e-08 Final line search alpha, max atom move = 1 6.80762e-08 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77479 | 0.77479 | 0.77479 | 0.0 | 84.18 Neigh | 0.039151 | 0.039151 | 0.039151 | 0.0 | 4.25 Comm | 0.026966 | 0.026966 | 0.026966 | 0.0 | 2.93 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.08 Other | | 0.0785 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22781 ave 22781 max 22781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22781 Ave neighs/atom = 196.388 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1807321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807321 -409.97691 -409.97691 -178.55032 388.14412 104.21508 -1028.0102 -409.97691 0 1807400 -409.9821 -409.9821 3.0593333 -0.72355246 5.9985278 3.9030245 -409.9821 0 1807500 -409.98214 -409.98214 -2.1279094 -3.572316 3.9499778 -6.7613899 -409.98214 0 1807600 -409.98214 -409.98214 1.7488485 0.35545121 0.18882723 4.7022672 -409.98214 0 1807700 -409.98214 -409.98214 0.76416908 -0.1862783 0.24067172 2.2381138 -409.98214 0 1807800 -409.98214 -409.98214 -0.078484119 -0.14233472 -0.14876257 0.055644931 -409.98214 0 1807900 -409.98214 -409.98214 -0.0024299683 -0.0017116886 -0.0044920598 -0.0010861564 -409.98214 0 1807986 -409.98214 -409.98214 -0.00014069835 -7.2889607e-05 -0.00040665452 5.7449074e-05 -409.98214 0 Loop time of 0.846913 on 1 procs for 665 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.976912734 -409.982141125 -409.982141125 Force two-norm initial, final = 0.98595 4.82363e-07 Force max component initial, final = 0.881265 3.48545e-07 Final line search alpha, max atom move = 1 3.48545e-07 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70175 | 0.70175 | 0.70175 | 0.0 | 82.86 Neigh | 0.04719 | 0.04719 | 0.04719 | 0.0 | 5.57 Comm | 0.025289 | 0.025289 | 0.025289 | 0.0 | 2.99 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.08 Other | | 0.07186 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 Neighbor list builds = 85 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1807986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807986 -410.07196 -410.07196 -276.1904 243.67152 119.4019 -1191.6446 -410.07196 0 1808000 -410.07743 -410.07743 -35.526569 -97.263655 -62.377491 53.061438 -410.07743 0 1808100 -410.07847 -410.07847 14.455892 -6.4989277 -16.28245 66.149053 -410.07847 0 1808200 -410.07855 -410.07855 3.8778446 -3.1205472 -2.3233827 17.077464 -410.07855 0 1808300 -410.07856 -410.07856 3.1775555 1.4984489 0.47929195 7.5549256 -410.07856 0 1808400 -410.07856 -410.07856 -7.3575943 -11.365595 -11.010304 0.30311582 -410.07856 0 1808500 -410.07856 -410.07856 0.18723443 0.2001294 0.079515724 0.28205817 -410.07856 0 1808600 -410.07856 -410.07856 0.017256501 -0.023197186 -0.064893975 0.13986066 -410.07856 0 1808699 -410.07856 -410.07856 -0.00014310033 -0.00095989456 1.1761459e-05 0.00051883212 -410.07856 0 Loop time of 1.10036 on 1 procs for 713 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.0719586 -410.078558911 -410.078558911 Force two-norm initial, final = 1.0899 1.89732e-06 Force max component initial, final = 1.02132 8.22252e-07 Final line search alpha, max atom move = 1 8.22252e-07 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77128 | 0.77128 | 0.77128 | 0.0 | 70.09 Neigh | 0.20925 | 0.20925 | 0.20925 | 0.0 | 19.02 Comm | 0.039372 | 0.039372 | 0.039372 | 0.0 | 3.58 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.07 Other | | 0.07952 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 Neighbor list builds = 369 Dangerous builds = 317 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1808699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808699 -410.17172 -410.17172 -400.44941 -18.942103 126.59057 -1308.9967 -410.17172 0 1808700 -410.17209 -410.17209 355.43309 456.69789 507.95774 101.64363 -410.17209 0 1808800 -410.17941 -410.17941 20.306044 11.970166 22.271168 26.676797 -410.17941 0 1808900 -410.17942 -410.17942 -0.25490328 2.6020166 -1.2832833 -2.0834431 -410.17942 0 1809000 -410.17942 -410.17942 0.61283423 -0.93623772 0.57286794 2.2018725 -410.17942 0 1809100 -410.17942 -410.17942 0.34335338 0.41003389 0.90286944 -0.28284319 -410.17942 0 1809200 -410.17942 -410.17942 0.00066097671 -0.0072637407 0.019398851 -0.01015218 -410.17942 0 1809300 -410.17942 -410.17942 0.0053083043 0.021782047 -0.010444483 0.0045873493 -410.17942 0 1809343 -410.17942 -410.17942 -0.00040944754 -0.00030982144 -0.001624617 0.00070609578 -410.17942 0 Loop time of 0.839251 on 1 procs for 644 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.171717678 -410.179421236 -410.179421236 Force two-norm initial, final = 1.17144 1.54417e-06 Force max component initial, final = 1.12156 1.39132e-06 Final line search alpha, max atom move = 1 1.39132e-06 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68557 | 0.68557 | 0.68557 | 0.0 | 81.69 Neigh | 0.058082 | 0.058082 | 0.058082 | 0.0 | 6.92 Comm | 0.025382 | 0.025382 | 0.025382 | 0.0 | 3.02 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.08 Other | | 0.06938 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22784 ave 22784 max 22784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22784 Ave neighs/atom = 196.414 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 : 1809343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809343 -410.27441 -410.27441 -460.56507 -249.44488 151.71508 -1283.9654 -410.27441 0 1809400 -410.28184 -410.28184 -27.741774 -70.325335 11.077098 -23.977086 -410.28184 0 1809500 -410.28202 -410.28202 -0.73017995 2.7444793 2.1141896 -7.0492087 -410.28202 0 1809600 -410.28202 -410.28202 -1.8964847 -3.383406 -3.4712014 1.1651531 -410.28202 0 1809700 -410.28202 -410.28202 -1.396904 -2.1596633 1.2720338 -3.3030827 -410.28202 0 1809800 -410.28202 -410.28202 0.31177021 0.027948161 0.67517963 0.23218285 -410.28202 0 1809900 -410.28202 -410.28202 0.17646465 0.46008402 0.29717494 -0.22786502 -410.28202 0 1810000 -410.28202 -410.28202 0.11895714 0.16968651 0.053773087 0.13341183 -410.28202 0 1810100 -410.28202 -410.28202 0.0084563168 0.0045763857 0.0057194925 0.015073072 -410.28202 0 1810200 -410.28202 -410.28202 4.6602949e-06 -2.4505395e-05 2.1587177e-05 1.6899103e-05 -410.28202 0 1810300 -410.28202 -410.28202 1.2916812e-07 -8.1623436e-07 -6.1386646e-07 1.8176052e-06 -410.28202 0 1810393 -410.28202 -410.28202 -1.8873835e-08 -1.777195e-08 -6.4095978e-09 -3.2439956e-08 -410.28202 0 Loop time of 1.35286 on 1 procs for 1050 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.274413299 -410.282024086 -410.282024086 Force two-norm initial, final = 1.17266 4.02456e-11 Force max component initial, final = 1.09967 2.77878e-11 Final line search alpha, max atom move = 1 2.77878e-11 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1125 | 1.1125 | 1.1125 | 0.0 | 82.23 Neigh | 0.083284 | 0.083284 | 0.083284 | 0.0 | 6.16 Comm | 0.041029 | 0.041029 | 0.041029 | 0.0 | 3.03 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.02 Modify | 0.0011482 | 0.0011482 | 0.0011482 | 0.0 | 0.08 Other | | 0.1146 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22800 ave 22800 max 22800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22800 Ave neighs/atom = 196.552 Neighbor list builds = 148 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 : 1810393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810393 -410.37259 -410.37259 -400.26293 -260.96349 205.5775 -1145.4028 -410.37259 0 1810400 -410.37708 -410.37708 -50.181047 -43.988919 -107.86688 1.3126584 -410.37708 0 1810500 -410.37875 -410.37875 20.130188 17.825112 3.3270434 39.238409 -410.37875 0 1810600 -410.37876 -410.37876 -0.78360972 0.12372311 2.3450324 -4.8195846 -410.37876 0 1810700 -410.37876 -410.37876 0.38689175 0.1252676 0.28863635 0.74677131 -410.37876 0 1810800 -410.37876 -410.37876 0.15076801 -0.30042917 0.08520774 0.66752546 -410.37876 0 1810900 -410.37876 -410.37876 -0.074777792 -0.17790019 0.033889819 -0.080323005 -410.37876 0 1811000 -410.37876 -410.37876 -0.01239333 -0.0089615748 -0.018636694 -0.0095817216 -410.37876 0 1811100 -410.37876 -410.37876 -1.4536104e-06 8.5177738e-05 -9.179449e-05 2.255921e-06 -410.37876 0 1811200 -410.37876 -410.37876 5.9529473e-08 -3.5740122e-07 -1.3796254e-08 5.4978589e-07 -410.37876 0 1811300 -410.37876 -410.37876 5.9514825e-09 1.0304697e-09 1.3433134e-08 3.3908436e-09 -410.37876 0 1811322 -410.37876 -410.37876 2.2605915e-09 1.8141972e-09 9.7381126e-10 3.9937661e-09 -410.37876 0 Loop time of 1.13135 on 1 procs for 929 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.372591024 -410.378764775 -410.378764775 Force two-norm initial, final = 1.06268 4.63413e-12 Force max component initial, final = 0.980603 3.41979e-12 Final line search alpha, max atom move = 1 3.41979e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95219 | 0.95219 | 0.95219 | 0.0 | 84.16 Neigh | 0.048188 | 0.048188 | 0.048188 | 0.0 | 4.26 Comm | 0.033468 | 0.033468 | 0.033468 | 0.0 | 2.96 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.02 Modify | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 0.09 Other | | 0.09626 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22824 ave 22824 max 22824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22824 Ave neighs/atom = 196.759 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 : 1811322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811322 -410.4568 -410.4568 -314.00746 -272.45409 269.16211 -938.73039 -410.4568 0 1811400 -410.46098 -410.46098 -9.7862947 -30.603259 20.416175 -19.171799 -410.46098 0 1811500 -410.46104 -410.46104 -5.3855661 -7.6394002 -2.5580639 -5.9592343 -410.46104 0 1811600 -410.46104 -410.46104 -2.1094411 -1.9598437 -2.2333094 -2.1351702 -410.46104 0 1811700 -410.46104 -410.46104 -6.6372277 -2.8912746 -10.26664 -6.7537683 -410.46104 0 1811800 -410.46104 -410.46104 0.031091824 0.01265619 0.10320061 -0.022581331 -410.46104 0 1811900 -410.46104 -410.46104 0.034312215 0.039211545 0.014250533 0.049474567 -410.46104 0 1811978 -410.46104 -410.46104 0.015293404 0.029125875 -0.012906097 0.029660432 -410.46104 0 Loop time of 0.82224 on 1 procs for 656 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.456795094 -410.461040096 -410.461040096 Force two-norm initial, final = 0.9021 3.97926e-05 Force max component initial, final = 0.80342 2.53902e-05 Final line search alpha, max atom move = 1 2.53902e-05 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6879 | 0.6879 | 0.6879 | 0.0 | 83.66 Neigh | 0.039056 | 0.039056 | 0.039056 | 0.0 | 4.75 Comm | 0.024315 | 0.024315 | 0.024315 | 0.0 | 2.96 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.08 Other | | 0.07016 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 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 : 1811978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811978 -410.51953 -410.51953 -222.62296 -304.99911 317.77764 -680.6474 -410.51953 0 1812000 -410.52164 -410.52164 114.37919 163.16535 111.56265 68.409565 -410.52164 0 1812100 -410.52184 -410.52184 -11.909801 -5.8455404 3.3707088 -33.254571 -410.52184 0 1812200 -410.52186 -410.52186 -12.869753 -8.8176775 -2.7224578 -27.069124 -410.52186 0 1812300 -410.52188 -410.52188 -4.0718499 -2.6854269 -1.2486727 -8.2814502 -410.52188 0 1812400 -410.52188 -410.52188 0.75842561 0.44316771 0.11572502 1.7163841 -410.52188 0 1812500 -410.52188 -410.52188 0.60239845 0.4224314 0.27703103 1.1077329 -410.52188 0 1812600 -410.52188 -410.52188 1.3791987 0.88161123 0.43900468 2.8169803 -410.52188 0 1812700 -410.52188 -410.52188 1.3985465 0.93166701 0.55140128 2.7125712 -410.52188 0 1812800 -410.52188 -410.52188 0.16279182 0.13575014 0.12831043 0.22431489 -410.52188 0 1812900 -410.52188 -410.52188 0.00068646788 0.013644192 0.0019611593 -0.013545948 -410.52188 0 1812963 -410.52188 -410.52188 0.056165654 0.091732386 0.0034021631 0.073362413 -410.52188 0 Loop time of 1.41379 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 = -410.519534105 -410.521879116 -410.521879116 Force two-norm initial, final = 0.717247 0.000100811 Force max component initial, final = 0.582412 7.84908e-05 Final line search alpha, max atom move = 1 7.84908e-05 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0455 | 1.0455 | 1.0455 | 0.0 | 73.95 Neigh | 0.21133 | 0.21133 | 0.21133 | 0.0 | 14.95 Comm | 0.048249 | 0.048249 | 0.048249 | 0.0 | 3.41 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.02 Modify | 0.0010736 | 0.0010736 | 0.0010736 | 0.0 | 0.08 Other | | 0.1074 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22656 ave 22656 max 22656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22656 Ave neighs/atom = 195.31 Neighbor list builds = 395 Dangerous builds = 352 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1812963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812963 -410.55676 -410.55676 -135.72582 -343.37344 339.84282 -403.64685 -410.55676 0 1813000 -410.55762 -410.55762 7.2012065 19.332151 13.222151 -10.950683 -410.55762 0 1813100 -410.55767 -410.55767 7.4411318 10.220648 10.216983 1.8857647 -410.55767 0 1813200 -410.55768 -410.55768 -0.78367834 0.32501294 -0.78795096 -1.888097 -410.55768 0 1813300 -410.55768 -410.55768 -1.1757287 -1.6354108 -0.57048313 -1.3212923 -410.55768 0 1813400 -410.55768 -410.55768 -0.014747266 -0.073266355 -0.047229757 0.076254314 -410.55768 0 1813500 -410.55768 -410.55768 -0.024076242 -0.024320082 -0.046715149 -0.0011934956 -410.55768 0 1813600 -410.55768 -410.55768 -0.01244128 -0.030786203 -0.0152833 0.0087456618 -410.55768 0 1813700 -410.55768 -410.55768 0.037017784 0.035818247 0.035722957 0.039512147 -410.55768 0 1813800 -410.55768 -410.55768 -0.00046044238 -0.0002768058 -0.00090302278 -0.00020149855 -410.55768 0 1813836 -410.55768 -410.55768 -0.00033498467 -0.00035125499 -0.00027614692 -0.00037755208 -410.55768 0 Loop time of 1.13451 on 1 procs for 873 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.556759703 -410.557683241 -410.557683241 Force two-norm initial, final = 0.549537 7.24119e-07 Force max component initial, final = 0.345335 3.23033e-07 Final line search alpha, max atom move = 1 3.23033e-07 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89382 | 0.89382 | 0.89382 | 0.0 | 78.78 Neigh | 0.11267 | 0.11267 | 0.11267 | 0.0 | 9.93 Comm | 0.035999 | 0.035999 | 0.035999 | 0.0 | 3.17 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.0009346 | 0.0009346 | 0.0009346 | 0.0 | 0.08 Other | | 0.09089 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22656 ave 22656 max 22656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22656 Ave neighs/atom = 195.31 Neighbor list builds = 208 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1813836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813836 -410.5682 -410.5682 -22.047653 -344.48365 393.81549 -115.4748 -410.5682 0 1813900 -410.56839 -410.56839 -6.6155348 -3.2632096 -17.12636 0.54296575 -410.56839 0 1814000 -410.56839 -410.56839 0.41518573 -0.22668858 0.7267533 0.74549247 -410.56839 0 1814100 -410.56839 -410.56839 0.038721593 -0.026021174 -0.0071614222 0.14934738 -410.56839 0 1814200 -410.56839 -410.56839 -0.0036931548 0.041043366 -0.10877772 0.056654892 -410.56839 0 1814300 -410.56839 -410.56839 0.0034437896 0.011661472 -0.015749518 0.014419416 -410.56839 0 1814400 -410.56839 -410.56839 0.0019701426 5.0254189e-05 0.0020256791 0.0038344946 -410.56839 0 1814500 -410.56839 -410.56839 0.0011244282 -0.0020154228 0.0016916143 0.0036970929 -410.56839 0 1814600 -410.56839 -410.56839 6.2216497e-07 -5.3092697e-07 6.2619516e-06 -3.8645297e-06 -410.56839 0 1814700 -410.56839 -410.56839 -2.2269373e-08 -4.1147271e-08 7.3576464e-10 -2.6396612e-08 -410.56839 0 1814800 -410.56839 -410.56839 -2.909562e-10 4.9194201e-08 -3.3209864e-08 -1.6857205e-08 -410.56839 0 1814807 -410.56839 -410.56839 -1.2939101e-09 -8.9906543e-09 1.5765646e-08 -1.0656722e-08 -410.56839 0 Loop time of 1.16422 on 1 procs for 971 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.568199402 -410.568392085 -410.568392085 Force two-norm initial, final = 0.459776 2.04554e-11 Force max component initial, final = 0.336878 1.34815e-11 Final line search alpha, max atom move = 1 1.34815e-11 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0108 | 1.0108 | 1.0108 | 0.0 | 86.82 Neigh | 0.017223 | 0.017223 | 0.017223 | 0.0 | 1.48 Comm | 0.032596 | 0.032596 | 0.032596 | 0.0 | 2.80 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.0010376 | 0.0010376 | 0.0010376 | 0.0 | 0.09 Other | | 0.1024 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22648 ave 22648 max 22648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22648 Ave neighs/atom = 195.241 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 : 1814807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814807 -410.5571 -410.5571 46.567797 -417.57277 423.92575 133.35041 -410.5571 0 1814900 -410.55733 -410.55733 -4.9682668 -1.9011208 -1.9359363 -11.067743 -410.55733 0 1815000 -410.55733 -410.55733 -0.2765405 0.83689225 -0.4271733 -1.2393405 -410.55733 0 1815100 -410.55733 -410.55733 -0.75129031 -1.565005 0.052005284 -0.74087125 -410.55733 0 1815200 -410.55733 -410.55733 -0.022803275 -0.039786213 -0.1044696 0.075845984 -410.55733 0 1815300 -410.55733 -410.55733 0.065963819 0.066177245 0.046204786 0.085509425 -410.55733 0 1815400 -410.55733 -410.55733 -0.11706148 0.038790625 -0.22033412 -0.16964093 -410.55733 0 1815500 -410.55733 -410.55733 -0.013444003 -0.01247261 0.017336075 -0.045195475 -410.55733 0 1815553 -410.55733 -410.55733 -0.030787481 -0.029543371 -0.075800851 0.012981779 -410.55733 0 Loop time of 0.893131 on 1 procs for 746 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.557098416 -410.557329077 -410.557329077 Force two-norm initial, final = 0.523094 7.06445e-05 Force max component initial, final = 0.362633 6.48208e-05 Final line search alpha, max atom move = 1 6.48208e-05 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77782 | 0.77782 | 0.77782 | 0.0 | 87.09 Neigh | 0.011212 | 0.011212 | 0.011212 | 0.0 | 1.26 Comm | 0.024884 | 0.024884 | 0.024884 | 0.0 | 2.79 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.09 Other | | 0.07826 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22652 ave 22652 max 22652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22652 Ave neighs/atom = 195.276 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 : 1815553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815553 -410.56974 -410.56974 -46.903591 -5.9833675 11.454259 -146.18167 -410.56974 0 1815600 -410.56984 -410.56984 2.3494612 5.6998549 -0.56874802 1.9172767 -410.56984 0 1815700 -410.56985 -410.56985 0.068943537 0.23947498 0.38706963 -0.419714 -410.56985 0 1815800 -410.56985 -410.56985 -0.11938153 -0.1522298 -0.029678387 -0.17623639 -410.56985 0 1815900 -410.56985 -410.56985 -0.019785995 -0.11732316 -0.061103072 0.11906825 -410.56985 0 1816000 -410.56985 -410.56985 0.048657045 0.016000429 0.092433119 0.037537587 -410.56985 0 1816100 -410.56985 -410.56985 0.021951726 0.0098619505 0.022619224 0.033374002 -410.56985 0 1816200 -410.56985 -410.56985 0.011234856 0.020676319 0.00068271942 0.01234553 -410.56985 0 1816300 -410.56985 -410.56985 0.0045265704 0.0034240669 0.001518399 0.0086372452 -410.56985 0 1816400 -410.56985 -410.56985 0.00079139486 0.00049050572 0.0013183001 0.0005653788 -410.56985 0 1816500 -410.56985 -410.56985 3.7231933e-05 -4.7529253e-05 1.2273159e-05 0.00014695189 -410.56985 0 1816600 -410.56985 -410.56985 7.0827754e-06 2.1581085e-05 8.6740618e-06 -9.006821e-06 -410.56985 0 1816698 -410.56985 -410.56985 3.1724525e-07 3.4883559e-07 3.1352534e-07 2.8937482e-07 -410.56985 0 Loop time of 1.38366 on 1 procs for 1145 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.569740588 -410.569845681 -410.569845681 Force two-norm initial, final = 0.131394 4.72387e-10 Force max component initial, final = 0.12505 2.98398e-10 Final line search alpha, max atom move = 1 2.98398e-10 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2118 | 1.2118 | 1.2118 | 0.0 | 87.58 Neigh | 0.0086434 | 0.0086434 | 0.0086434 | 0.0 | 0.62 Comm | 0.038139 | 0.038139 | 0.038139 | 0.0 | 2.76 Output | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.03 Modify | 0.0012734 | 0.0012734 | 0.0012734 | 0.0 | 0.09 Other | | 0.1235 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22656 ave 22656 max 22656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22656 Ave neighs/atom = 195.31 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 : 1816698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816698 -410.5433 -410.5433 66.921891 -468.29718 387.19637 281.86648 -410.5433 0 1816700 -410.54346 -410.54346 16.208524 34.134156 45.02098 -30.529564 -410.54346 0 1816800 -410.54382 -410.54382 -0.79283712 -0.13766583 -1.0297481 -1.2110974 -410.54382 0 1816900 -410.54382 -410.54382 0.19706729 0.10432023 0.19310574 0.29377588 -410.54382 0 1817000 -410.54382 -410.54382 -1.9963561 -2.7321665 -1.8735358 -1.383366 -410.54382 0 1817100 -410.54382 -410.54382 -0.00046036022 -0.040268402 -0.03220147 0.071088791 -410.54382 0 1817106 -410.54382 -410.54382 -0.045892323 -0.075348792 -0.074581953 0.012253775 -410.54382 0 Loop time of 0.499514 on 1 procs for 408 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.543301303 -410.54382301 -410.54382301 Force two-norm initial, final = 0.577918 0.000120596 Force max component initial, final = 0.40059 6.44843e-05 Final line search alpha, max atom move = 1 6.44843e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42331 | 0.42331 | 0.42331 | 0.0 | 84.74 Neigh | 0.019322 | 0.019322 | 0.019322 | 0.0 | 3.87 Comm | 0.014303 | 0.014303 | 0.014303 | 0.0 | 2.86 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.09 Other | | 0.04204 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22892 ave 22892 max 22892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22892 Ave neighs/atom = 197.345 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 : 1817106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817106 -410.50661 -410.50661 131.91474 -409.739 379.05372 426.4295 -410.50661 0 1817200 -410.50749 -410.50749 2.040942 2.1903451 2.8776967 1.054784 -410.50749 0 1817300 -410.5075 -410.5075 0.63079643 1.2516519 0.62039104 0.020346311 -410.5075 0 1817400 -410.5075 -410.5075 0.3811226 0.21957005 0.096449496 0.82734826 -410.5075 0 1817500 -410.5075 -410.5075 -0.019755838 -0.013918993 -0.0063110516 -0.039037469 -410.5075 0 1817600 -410.5075 -410.5075 -0.019869197 0.0032777247 -0.024212209 -0.038673108 -410.5075 0 1817700 -410.5075 -410.5075 -0.015604385 -0.011799568 -0.032943321 -0.0020702674 -410.5075 0 1817716 -410.5075 -410.5075 -0.015536361 -0.03495254 -0.012515453 0.00085890954 -410.5075 0 Loop time of 0.775459 on 1 procs for 610 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.506611647 -410.507495321 -410.507495321 Force two-norm initial, final = 0.610166 3.67081e-05 Force max component initial, final = 0.364793 2.99143e-05 Final line search alpha, max atom move = 1 2.99143e-05 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65541 | 0.65541 | 0.65541 | 0.0 | 84.52 Neigh | 0.029355 | 0.029355 | 0.029355 | 0.0 | 3.79 Comm | 0.022549 | 0.022549 | 0.022549 | 0.0 | 2.91 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.09 Other | | 0.06734 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22908 ave 22908 max 22908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22908 Ave neighs/atom = 197.483 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 : 1817716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817716 -410.46634 -410.46634 166.40321 -326.93774 355.4194 470.72798 -410.46634 0 1817800 -410.46731 -410.46731 -5.1794328 -5.2402693 -15.245261 4.9472317 -410.46731 0 1817900 -410.46731 -410.46731 -1.0017699 -0.88958934 -2.799116 0.68339562 -410.46731 0 1818000 -410.46732 -410.46732 0.073781752 0.13655724 0.0013835673 0.08340445 -410.46732 0 1818100 -410.46732 -410.46732 -0.068972649 0.044116729 -0.18340851 -0.06762617 -410.46732 0 1818200 -410.46732 -410.46732 -0.017589573 -0.0083436446 -0.030410474 -0.0140146 -410.46732 0 1818300 -410.46732 -410.46732 -0.0026007796 -0.0079987679 0.0031210397 -0.0029246107 -410.46732 0 1818322 -410.46732 -410.46732 -0.0055471835 -0.010195683 -0.0021368128 -0.0043090543 -410.46732 0 Loop time of 0.72914 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 = -410.466338364 -410.467315095 -410.467315095 Force two-norm initial, final = 0.588571 9.81494e-06 Force max component initial, final = 0.402726 8.72635e-06 Final line search alpha, max atom move = 1 8.72635e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62813 | 0.62813 | 0.62813 | 0.0 | 86.15 Neigh | 0.017177 | 0.017177 | 0.017177 | 0.0 | 2.36 Comm | 0.020628 | 0.020628 | 0.020628 | 0.0 | 2.83 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.08 Other | | 0.06248 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22908 ave 22908 max 22908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22908 Ave neighs/atom = 197.483 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 : 1818322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818322 -410.42773 -410.42773 184.29277 -226.87228 322.05785 457.69274 -410.42773 0 1818400 -410.4286 -410.4286 -3.5049982 -39.903452 22.457039 6.9314189 -410.4286 0 1818500 -410.42861 -410.42861 0.38667464 0.95857112 0.55380579 -0.35235299 -410.42861 0 1818600 -410.42861 -410.42861 -1.0221901 -0.68039618 -0.79129992 -1.5948742 -410.42861 0 1818700 -410.42861 -410.42861 0.13074195 0.48374065 0.11878102 -0.21029582 -410.42861 0 1818800 -410.42861 -410.42861 -0.0057168373 -0.0066296492 -0.010657428 0.00013656521 -410.42861 0 1818900 -410.42861 -410.42861 -0.0035816283 -0.0055772213 -0.0027292535 -0.0024384103 -410.42861 0 1818952 -410.42861 -410.42861 -0.00010059772 -0.00012995524 5.875943e-05 -0.00023059737 -410.42861 0 Loop time of 0.797553 on 1 procs for 630 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 = -410.427733609 -410.428607175 -410.428607175 Force two-norm initial, final = 0.52851 3.28059e-07 Force max component initial, final = 0.391616 1.97295e-07 Final line search alpha, max atom move = 1 1.97295e-07 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68215 | 0.68215 | 0.68215 | 0.0 | 85.53 Neigh | 0.022569 | 0.022569 | 0.022569 | 0.0 | 2.83 Comm | 0.022783 | 0.022783 | 0.022783 | 0.0 | 2.86 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.09 Other | | 0.06922 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22904 ave 22904 max 22904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22904 Ave neighs/atom = 197.448 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 : 1818952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818952 -410.39482 -410.39482 196.1616 -113.77332 283.60616 418.65197 -410.39482 0 1819000 -410.39545 -410.39545 -8.6647652 -47.625174 28.360719 -6.7298411 -410.39545 0 1819100 -410.39548 -410.39548 -0.43503508 -0.64957931 0.013083033 -0.66860896 -410.39548 0 1819200 -410.39548 -410.39548 0.21671608 0.5327208 -0.25057496 0.3680024 -410.39548 0 1819300 -410.39548 -410.39548 0.14372293 0.14908365 0.1222621 0.15982304 -410.39548 0 1819400 -410.39548 -410.39548 -9.0888406e-05 0.0058212414 0.0075803479 -0.013674254 -410.39548 0 1819500 -410.39548 -410.39548 6.747596e-06 1.2621455e-05 -0.00046561627 0.0004732376 -410.39548 0 1819600 -410.39548 -410.39548 3.9753556e-05 0.0001001342 2.8513194e-05 -9.3867292e-06 -410.39548 0 1819617 -410.39548 -410.39548 -3.5425719e-05 -3.2874813e-05 -4.6661267e-05 -2.6741079e-05 -410.39548 0 Loop time of 0.816148 on 1 procs for 665 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.394822368 -410.39548428 -410.39548428 Force two-norm initial, final = 0.453575 6.32304e-08 Force max component initial, final = 0.358256 3.99307e-08 Final line search alpha, max atom move = 1 3.99307e-08 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69753 | 0.69753 | 0.69753 | 0.0 | 85.47 Neigh | 0.024502 | 0.024502 | 0.024502 | 0.0 | 3.00 Comm | 0.023154 | 0.023154 | 0.023154 | 0.0 | 2.84 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.09 Other | | 0.07004 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22872 ave 22872 max 22872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22872 Ave neighs/atom = 197.172 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 : 1819617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819617 -410.3705 -410.3705 193.6593 -4.2921322 234.37426 350.89577 -410.3705 0 1819700 -410.3709 -410.3709 4.6054673 7.2322553 2.5023278 4.0818189 -410.3709 0 1819800 -410.3709 -410.3709 -0.2165011 -0.29832253 -0.2278095 -0.12337126 -410.3709 0 1819900 -410.3709 -410.3709 0.54216079 0.74963509 0.37089334 0.50595394 -410.3709 0 1820000 -410.3709 -410.3709 0.026377239 -0.0064677133 0.056856136 0.028743296 -410.3709 0 1820100 -410.3709 -410.3709 0.0029589123 -0.0035919044 0.01039884 0.0020698015 -410.3709 0 1820200 -410.3709 -410.3709 0.0013042716 0.0015319397 0.0010524665 0.0013284087 -410.3709 0 1820300 -410.3709 -410.3709 9.1813801e-05 -0.00026413872 0.00032192779 0.00021765234 -410.3709 0 1820400 -410.3709 -410.3709 -3.7399359e-06 -3.466999e-05 2.5444647e-05 -1.9944645e-06 -410.3709 0 1820500 -410.3709 -410.3709 -6.6938518e-09 -4.650898e-09 -1.1381739e-08 -4.0489181e-09 -410.3709 0 1820591 -410.3709 -410.3709 1.8767621e-09 -6.7983457e-11 2.2973468e-09 3.4009231e-09 -410.3709 0 Loop time of 1.21604 on 1 procs for 974 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.370496712 -410.370901186 -410.370901186 Force two-norm initial, final = 0.36802 3.95022e-12 Force max component initial, final = 0.300316 2.91075e-12 Final line search alpha, max atom move = 1 2.91075e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.051 | 1.051 | 1.051 | 0.0 | 86.43 Neigh | 0.022823 | 0.022823 | 0.022823 | 0.0 | 1.88 Comm | 0.03448 | 0.03448 | 0.03448 | 0.0 | 2.84 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.02 Modify | 0.001096 | 0.001096 | 0.001096 | 0.0 | 0.09 Other | | 0.1065 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 Neighbor list builds = 41 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 : 1820591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820591 -410.35717 -410.35717 162.5244 71.568401 155.24521 260.7596 -410.35717 0 1820600 -410.35728 -410.35728 -62.097183 -96.556363 -3.7341286 -86.001056 -410.35728 0 1820700 -410.35735 -410.35735 0.68216781 0.37015631 2.3393233 -0.66297622 -410.35735 0 1820800 -410.35735 -410.35735 0.073052537 0.075299378 0.13485041 0.0090078182 -410.35735 0 1820900 -410.35735 -410.35735 0.1625252 0.031292211 0.18181055 0.27447285 -410.35735 0 1821000 -410.35735 -410.35735 0.021896163 0.01807336 0.042160502 0.0054546274 -410.35735 0 1821100 -410.35735 -410.35735 1.7932772e-05 0.0015103617 0.0059153613 -0.0073719246 -410.35735 0 1821200 -410.35735 -410.35735 -0.00033506376 -0.0071433604 0.0086042977 -0.0024661286 -410.35735 0 1821300 -410.35735 -410.35735 -7.2501008e-05 -2.2970989e-05 -0.00051280057 0.00031826853 -410.35735 0 1821400 -410.35735 -410.35735 -9.5276739e-05 -0.00012262113 -0.00010377906 -5.9430025e-05 -410.35735 0 1821500 -410.35735 -410.35735 4.7579097e-08 1.2977818e-08 1.0963275e-07 2.0126726e-08 -410.35735 0 1821599 -410.35735 -410.35735 -7.7703177e-09 -4.6238658e-09 -1.2114505e-08 -6.5725824e-09 -410.35735 0 Loop time of 1.19927 on 1 procs for 1008 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.357171648 -410.357346069 -410.357346069 Force two-norm initial, final = 0.270005 2.09208e-11 Force max component initial, final = 0.223203 1.03707e-11 Final line search alpha, max atom move = 1 1.03707e-11 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0472 | 1.0472 | 1.0472 | 0.0 | 87.32 Neigh | 0.014052 | 0.014052 | 0.014052 | 0.0 | 1.17 Comm | 0.033957 | 0.033957 | 0.033957 | 0.0 | 2.83 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.02 Modify | 0.0011754 | 0.0011754 | 0.0011754 | 0.0 | 0.10 Other | | 0.1027 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22868 ave 22868 max 22868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22868 Ave neighs/atom = 197.138 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1821599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821599 -410.35656 -410.35656 128.26993 147.94535 69.776876 167.08757 -410.35656 0 1821600 -410.35657 -410.35657 -14.829843 2.7562974 -51.314147 4.0683199 -410.35657 0 1821700 -410.35661 -410.35661 0.82931963 -0.25664507 2.0046615 0.73994249 -410.35661 0 1821800 -410.35661 -410.35661 0.18003621 0.061359911 0.52801517 -0.049266446 -410.35661 0 1821900 -410.35661 -410.35661 0.0080088711 0.024313628 -0.0032607634 0.0029737485 -410.35661 0 1822000 -410.35661 -410.35661 -2.3137162e-05 -8.8354925e-05 -9.2170145e-05 0.00011111358 -410.35661 0 1822100 -410.35661 -410.35661 -1.160975e-05 -2.4057505e-05 -2.3022211e-05 1.2250468e-05 -410.35661 0 1822200 -410.35661 -410.35661 -5.8360192e-06 -2.6170036e-06 -2.8155711e-06 -1.2075483e-05 -410.35661 0 1822206 -410.35661 -410.35661 -1.5521521e-07 -5.4667258e-07 -2.9559828e-07 3.7662522e-07 -410.35661 0 Loop time of 0.72917 on 1 procs for 607 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.356560595 -410.356614016 -410.356614016 Force two-norm initial, final = 0.20093 9.68201e-10 Force max component initial, final = 0.14304 4.68006e-10 Final line search alpha, max atom move = 1 4.68006e-10 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63252 | 0.63252 | 0.63252 | 0.0 | 86.74 Neigh | 0.013136 | 0.013136 | 0.013136 | 0.0 | 1.80 Comm | 0.020401 | 0.020401 | 0.020401 | 0.0 | 2.80 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.10 Other | | 0.06228 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 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 : 1822206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822206 -410.36802 -410.36802 79.377308 202.84714 -19.553158 54.837944 -410.36802 0 1822300 -410.36808 -410.36808 0.089501323 -0.70921548 -0.25586864 1.2335881 -410.36808 0 1822400 -410.36808 -410.36808 -0.43317852 -0.51113602 -0.59754792 -0.19085163 -410.36808 0 1822500 -410.36808 -410.36808 -0.48618456 -1.0758743 -0.18308492 -0.19959448 -410.36808 0 1822600 -410.36808 -410.36808 0.18607331 0.39378585 0.5602119 -0.39577783 -410.36808 0 1822700 -410.36808 -410.36808 -0.041302043 -0.013202406 0.062575667 -0.17327939 -410.36808 0 1822800 -410.36808 -410.36808 0.047274573 0.024640258 0.073200849 0.043982612 -410.36808 0 1822900 -410.36808 -410.36808 0.0011625492 0.00355174 0.00025009996 -0.00031419242 -410.36808 0 1822901 -410.36808 -410.36808 -0.002033368 0.00018822251 -0.0070697897 0.00078146307 -410.36808 0 Loop time of 0.824331 on 1 procs for 695 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.368023553 -410.368080634 -410.368080634 Force two-norm initial, final = 0.183577 6.17074e-06 Force max component initial, final = 0.173669 6.05359e-06 Final line search alpha, max atom move = 1 6.05359e-06 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72537 | 0.72537 | 0.72537 | 0.0 | 88.00 Neigh | 0.0054312 | 0.0054312 | 0.0054312 | 0.0 | 0.66 Comm | 0.022455 | 0.022455 | 0.022455 | 0.0 | 2.72 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.09 Other | | 0.07017 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22892 ave 22892 max 22892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22892 Ave neighs/atom = 197.345 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 : 1822901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822901 -410.38867 -410.38867 -13.461256 206.94124 -125.44381 -121.8812 -410.38867 0 1823000 -410.3889 -410.3889 -0.24212314 -0.3419686 -0.78327771 0.3988769 -410.3889 0 1823100 -410.3889 -410.3889 -0.13202673 -0.72432313 0.1311029 0.19714005 -410.3889 0 1823200 -410.3889 -410.3889 0.060405728 0.11000921 0.042866645 0.028341324 -410.3889 0 1823300 -410.3889 -410.3889 0.026034378 0.029294103 0.03960517 0.0092038621 -410.3889 0 1823381 -410.3889 -410.3889 -0.00057910311 -0.00029911224 -0.00057162045 -0.00086657666 -410.3889 0 Loop time of 0.616731 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 = -410.388670279 -410.388902576 -410.388902576 Force two-norm initial, final = 0.240314 1.10404e-06 Force max component initial, final = 0.177184 7.42005e-07 Final line search alpha, max atom move = 1 7.42005e-07 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53622 | 0.53622 | 0.53622 | 0.0 | 86.95 Neigh | 0.0089757 | 0.0089757 | 0.0089757 | 0.0 | 1.46 Comm | 0.017022 | 0.017022 | 0.017022 | 0.0 | 2.76 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.09 Other | | 0.05386 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22916 ave 22916 max 22916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22916 Ave neighs/atom = 197.552 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 : 1823381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823381 -410.41542 -410.41542 -77.057513 241.88377 -206.5763 -266.48001 -410.41542 0 1823400 -410.41587 -410.41587 3.1660435 -4.8165042 11.491589 2.8230454 -410.41587 0 1823500 -410.41591 -410.41591 1.7088106 5.0473862 -2.4732404 2.552286 -410.41591 0 1823600 -410.41591 -410.41591 -1.3701211 -1.2837387 -1.3067724 -1.5198523 -410.41591 0 1823700 -410.41591 -410.41591 0.58538242 0.29818847 1.2822156 0.17574322 -410.41591 0 1823800 -410.41591 -410.41591 0.57779358 -0.16688907 0.78312368 1.1171461 -410.41591 0 1823900 -410.41591 -410.41591 0.097186271 -0.053441674 0.059532704 0.28546778 -410.41591 0 1824000 -410.41591 -410.41591 0.0095235678 -0.0095529369 0.0090565241 0.029067116 -410.41591 0 1824100 -410.41591 -410.41591 0.0060946343 0.010156297 0.056338882 -0.048211276 -410.41591 0 1824200 -410.41591 -410.41591 0.00026467781 -0.0021822467 0.00042407872 0.0025522014 -410.41591 0 1824261 -410.41591 -410.41591 -0.0010081449 0.0014741267 -0.0010565986 -0.0034419629 -410.41591 0 Loop time of 1.10394 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 = -410.415417101 -410.415908995 -410.415908995 Force two-norm initial, final = 0.365491 3.66193e-06 Force max component initial, final = 0.228159 2.94719e-06 Final line search alpha, max atom move = 1 2.94719e-06 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93834 | 0.93834 | 0.93834 | 0.0 | 85.00 Neigh | 0.039714 | 0.039714 | 0.039714 | 0.0 | 3.60 Comm | 0.031851 | 0.031851 | 0.031851 | 0.0 | 2.89 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.00091934 | 0.00091934 | 0.00091934 | 0.0 | 0.08 Other | | 0.09293 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22916 ave 22916 max 22916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22916 Ave neighs/atom = 197.552 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 : 1824261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824261 -410.44522 -410.44522 -111.58438 298.94045 -282.56278 -351.13082 -410.44522 0 1824300 -410.44593 -410.44593 47.129507 31.511724 81.67797 28.198826 -410.44593 0 1824400 -410.44594 -410.44594 2.4231368 0.41371241 4.7503503 2.1053476 -410.44594 0 1824500 -410.44594 -410.44594 0.67815072 -0.22814427 2.1704397 0.092156697 -410.44594 0 1824600 -410.44594 -410.44594 0.002293297 -0.0021799954 9.3387797e-05 0.0089664987 -410.44594 0 1824700 -410.44594 -410.44594 -0.015415064 -0.0039005534 -0.02199078 -0.020353858 -410.44594 0 1824800 -410.44594 -410.44594 -0.00092576902 -0.00088333271 -0.0013779575 -0.00051601682 -410.44594 0 1824900 -410.44594 -410.44594 0.00016476849 8.8847238e-05 0.00017698385 0.00022847437 -410.44594 0 1825000 -410.44594 -410.44594 5.0464536e-08 -5.531727e-07 8.7673021e-07 -1.721639e-07 -410.44594 0 1825046 -410.44594 -410.44594 -7.7533255e-08 4.6440757e-09 -1.2955884e-07 -1.07685e-07 -410.44594 0 Loop time of 0.978792 on 1 procs for 785 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.445217148 -410.445944228 -410.445944228 Force two-norm initial, final = 0.473584 1.45186e-10 Force max component initial, final = 0.30062 1.10933e-10 Final line search alpha, max atom move = 1 1.10933e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8469 | 0.8469 | 0.8469 | 0.0 | 86.53 Neigh | 0.018802 | 0.018802 | 0.018802 | 0.0 | 1.92 Comm | 0.027479 | 0.027479 | 0.027479 | 0.0 | 2.81 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.09 Other | | 0.08451 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22904 ave 22904 max 22904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22904 Ave neighs/atom = 197.448 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 : 1825046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825046 -410.47478 -410.47478 -138.32179 313.48296 -328.28616 -400.16216 -410.47478 0 1825100 -410.47559 -410.47559 0.79839113 18.745721 -31.233702 14.883154 -410.47559 0 1825200 -410.47562 -410.47562 -0.12229612 -1.1858773 2.0047616 -1.1857726 -410.47562 0 1825300 -410.47562 -410.47562 -0.081750792 -0.13651616 -0.063488855 -0.045247362 -410.47562 0 1825400 -410.47562 -410.47562 0.0057165266 -0.010045187 0.013231612 0.013963155 -410.47562 0 1825500 -410.47562 -410.47562 0.0033533643 -0.00011556538 0.0073966296 0.0027790285 -410.47562 0 1825600 -410.47562 -410.47562 2.5732699e-05 2.1551666e-05 6.3958376e-05 -8.3119437e-06 -410.47562 0 1825700 -410.47562 -410.47562 -5.9749566e-06 -1.0956225e-05 -5.21598e-06 -1.752665e-06 -410.47562 0 1825763 -410.47562 -410.47562 -2.0224367e-07 8.4287634e-07 -1.8776342e-06 4.2802685e-07 -410.47562 0 Loop time of 0.91269 on 1 procs for 717 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.474781721 -410.475619665 -410.475619665 Force two-norm initial, final = 0.527945 1.80676e-09 Force max component initial, final = 0.342569 1.60758e-09 Final line search alpha, max atom move = 1 1.60758e-09 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77648 | 0.77648 | 0.77648 | 0.0 | 85.08 Neigh | 0.031927 | 0.031927 | 0.031927 | 0.0 | 3.50 Comm | 0.025983 | 0.025983 | 0.025983 | 0.0 | 2.85 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.08 Other | | 0.07738 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22920 ave 22920 max 22920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22920 Ave neighs/atom = 197.586 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 : 1825763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825763 -410.50004 -410.50004 -115.25319 338.48548 -332.95135 -351.29371 -410.50004 0 1825800 -410.50066 -410.50066 2.1379602 -1.5265395 4.5672112 3.373209 -410.50066 0 1825900 -410.50068 -410.50068 -2.0541249 -1.9085457 -2.0146371 -2.2391919 -410.50068 0 1826000 -410.50069 -410.50069 0.47365643 -0.55333875 -1.4511339 3.425442 -410.50069 0 1826100 -410.50069 -410.50069 0.52247846 0.040359559 0.085577009 1.4414988 -410.50069 0 1826200 -410.50069 -410.50069 -0.043478001 -0.066576268 0.24143815 -0.30529589 -410.50069 0 1826300 -410.50069 -410.50069 0.00071590018 0.0041391206 -0.0017138614 -0.00027755869 -410.50069 0 1826400 -410.50069 -410.50069 -4.7793978e-05 0.00055950496 -0.00080235352 9.9466626e-05 -410.50069 0 1826500 -410.50069 -410.50069 -1.9582944e-09 4.6368509e-07 -4.1155496e-07 -5.8005019e-08 -410.50069 0 1826514 -410.50069 -410.50069 1.4134599e-05 1.1351226e-05 1.6466821e-05 1.4585749e-05 -410.50069 0 Loop time of 0.942218 on 1 procs for 751 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.500036433 -410.500685892 -410.500685892 Force two-norm initial, final = 0.512829 2.12167e-08 Force max component initial, final = 0.300702 1.40975e-08 Final line search alpha, max atom move = 1 1.40975e-08 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80977 | 0.80977 | 0.80977 | 0.0 | 85.94 Neigh | 0.023978 | 0.023978 | 0.023978 | 0.0 | 2.54 Comm | 0.026664 | 0.026664 | 0.026664 | 0.0 | 2.83 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.08 Other | | 0.08081 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22752 ave 22752 max 22752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22752 Ave neighs/atom = 196.138 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 : 1826514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826514 -410.51513 -410.51513 -48.966081 385.32342 -334.48679 -197.73487 -410.51513 0 1826600 -410.51542 -410.51542 5.3771222 9.4189135 8.0942236 -1.3817704 -410.51542 0 1826700 -410.51542 -410.51542 1.0128699 0.012890383 0.023499767 3.0022196 -410.51542 0 1826800 -410.51542 -410.51542 2.5082517 3.3555669 6.7295376 -2.5603493 -410.51542 0 1826900 -410.51542 -410.51542 0.03195271 0.0085434121 0.054694477 0.032620241 -410.51542 0 1827000 -410.51542 -410.51542 -0.033179612 -0.037851524 -0.077015685 0.015328373 -410.51542 0 1827100 -410.51542 -410.51542 -0.0038217345 0.032669736 -0.028289474 -0.015845465 -410.51542 0 1827200 -410.51542 -410.51542 0.0021802622 -7.2862042e-05 0.0061309303 0.00048271845 -410.51542 0 1827300 -410.51542 -410.51542 9.291279e-07 1.6721508e-06 4.4463603e-06 -3.3311274e-06 -410.51542 0 1827323 -410.51542 -410.51542 -2.4138534e-07 2.2848694e-06 -2.0339284e-06 -9.7509697e-07 -410.51542 0 Loop time of 1.02801 on 1 procs for 809 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.515128628 -410.515422309 -410.515422309 Force two-norm initial, final = 0.471072 7.2669e-09 Force max component initial, final = 0.329801 1.95488e-09 Final line search alpha, max atom move = 1 1.95488e-09 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88093 | 0.88093 | 0.88093 | 0.0 | 85.69 Neigh | 0.027643 | 0.027643 | 0.027643 | 0.0 | 2.69 Comm | 0.029195 | 0.029195 | 0.029195 | 0.0 | 2.84 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.09 Other | | 0.08916 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22661 ave 22661 max 22661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22661 Ave neighs/atom = 195.353 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 : 1827323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827323 -410.51395 -410.51395 -2.6418073 328.08124 -353.70966 17.702996 -410.51395 0 1827400 -410.51406 -410.51406 0.37536636 -0.26416406 0.47641032 0.91385283 -410.51406 0 1827500 -410.51406 -410.51406 -0.33040711 -0.45151196 -0.35186719 -0.18784217 -410.51406 0 1827600 -410.51406 -410.51406 0.27180663 0.3215622 0.13065507 0.36320262 -410.51406 0 1827700 -410.51406 -410.51406 -0.10612423 -0.18450381 -0.029210169 -0.10465871 -410.51406 0 1827800 -410.51406 -410.51406 -0.022697819 -0.048133565 -0.012845308 -0.0071145827 -410.51406 0 1827900 -410.51406 -410.51406 -0.0030852644 -0.0044637901 -0.004013886 -0.00077811712 -410.51406 0 1828000 -410.51406 -410.51406 -0.00090843214 -0.0015344104 -0.0013171056 0.00012621959 -410.51406 0 1828100 -410.51406 -410.51406 3.2383201e-05 0.00019024966 -0.00017244553 7.9345474e-05 -410.51406 0 1828112 -410.51406 -410.51406 1.3919684e-06 1.5676442e-06 8.3549394e-07 1.7727669e-06 -410.51406 0 Loop time of 1.00871 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 = -410.513948125 -410.5140636 -410.5140636 Force two-norm initial, final = 0.413617 3.72451e-09 Force max component initial, final = 0.302731 1.51724e-09 Final line search alpha, max atom move = 1 1.51724e-09 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88316 | 0.88316 | 0.88316 | 0.0 | 87.55 Neigh | 0.0065906 | 0.0065906 | 0.0065906 | 0.0 | 0.65 Comm | 0.027755 | 0.027755 | 0.027755 | 0.0 | 2.75 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 0.09 Other | | 0.09016 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22660 ave 22660 max 22660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22660 Ave neighs/atom = 195.345 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 : 1828112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828112 -410.49222 -410.49222 102.84317 338.46692 -332.57069 302.63327 -410.49222 0 1828200 -410.49276 -410.49276 -1.1801985 -3.2710526 0.96330163 -1.2328445 -410.49276 0 1828300 -410.49276 -410.49276 -2.8587687 -4.7935741 -0.33282584 -3.449906 -410.49276 0 1828400 -410.49276 -410.49276 1.1122747 0.75165053 -1.3032585 3.8884321 -410.49276 0 1828500 -410.49276 -410.49276 -0.14537325 -0.11733955 -0.1156648 -0.2031154 -410.49276 0 1828600 -410.49276 -410.49276 -0.010496196 -0.010775593 -0.0050028653 -0.015710129 -410.49276 0 1828700 -410.49276 -410.49276 0.00037278484 -0.00062502034 0.0010759537 0.0006674212 -410.49276 0 1828800 -410.49276 -410.49276 9.1721301e-05 3.4778764e-05 6.8132863e-05 0.00017225228 -410.49276 0 1828817 -410.49276 -410.49276 1.01203e-05 1.0937732e-05 9.6803921e-06 9.7427759e-06 -410.49276 0 Loop time of 0.873937 on 1 procs for 705 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.492223686 -410.492760585 -410.492760585 Force two-norm initial, final = 0.488287 4.19705e-08 Force max component initial, final = 0.289683 9.35974e-09 Final line search alpha, max atom move = 1 9.35974e-09 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7555 | 0.7555 | 0.7555 | 0.0 | 86.45 Neigh | 0.017102 | 0.017102 | 0.017102 | 0.0 | 1.96 Comm | 0.024663 | 0.024663 | 0.024663 | 0.0 | 2.82 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.08 Other | | 0.07581 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22660 ave 22660 max 22660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22660 Ave neighs/atom = 195.345 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 : 1828817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828817 -410.44813 -410.44813 192.84455 309.44223 -320.79986 589.89129 -410.44813 0 1828900 -410.44977 -410.44977 -29.105904 -19.619362 -7.0010798 -60.69727 -410.44977 0 1829000 -410.44983 -410.44983 -6.3182965 -4.1278365 1.9448873 -16.77194 -410.44983 0 1829100 -410.44984 -410.44984 -12.039869 -9.5776896 -6.9914651 -19.550451 -410.44984 0 1829200 -410.44984 -410.44984 -2.788628 -2.139549 -1.3912127 -4.8351222 -410.44984 0 1829300 -410.44984 -410.44984 -1.7098965 -1.1897027 -0.39412056 -3.5458661 -410.44984 0 1829400 -410.44984 -410.44984 -0.32511726 -0.20954294 -0.012154283 -0.75365455 -410.44984 0 1829500 -410.44984 -410.44984 -1.2147748 -0.8417229 -0.25217992 -2.5504215 -410.44984 0 1829600 -410.44984 -410.44984 0.32388978 0.22598646 0.076081429 0.66960146 -410.44984 0 1829689 -410.44984 -410.44984 -0.012754843 -0.01649716 -0.029576458 0.0078090893 -410.44984 0 Loop time of 1.36177 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 = -410.448131432 -410.449843864 -410.449843864 Force two-norm initial, final = 0.651797 3.70349e-05 Force max component initial, final = 0.504901 2.53256e-05 Final line search alpha, max atom move = 1 2.53256e-05 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94864 | 0.94864 | 0.94864 | 0.0 | 69.66 Neigh | 0.26715 | 0.26715 | 0.26715 | 0.0 | 19.62 Comm | 0.048314 | 0.048314 | 0.048314 | 0.0 | 3.55 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.0010414 | 0.0010414 | 0.0010414 | 0.0 | 0.08 Other | | 0.09644 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22668 ave 22668 max 22668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22668 Ave neighs/atom = 195.414 Neighbor list builds = 487 Dangerous builds = 451 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1829689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829689 -410.38287 -410.38287 267.79485 226.89267 -261.60935 838.10124 -410.38287 0 1829700 -410.38572 -410.38572 -31.655277 -65.873392 -42.450559 13.35812 -410.38572 0 1829800 -410.38624 -410.38624 -0.69045663 -8.9996226 7.3400672 -0.41181446 -410.38624 0 1829900 -410.38625 -410.38625 0.16960275 2.0752788 -0.65543377 -0.91103679 -410.38625 0 1830000 -410.38625 -410.38625 -0.026896886 0.92589677 -0.86233512 -0.14425231 -410.38625 0 1830100 -410.38625 -410.38625 0.037893236 0.1230815 -0.043723242 0.034321447 -410.38625 0 1830200 -410.38625 -410.38625 -1.622638e-05 0.0001087699 0.00044865593 -0.00060610498 -410.38625 0 1830300 -410.38625 -410.38625 2.0921586e-05 1.0489444e-05 4.429438e-05 7.9809347e-06 -410.38625 0 1830400 -410.38625 -410.38625 1.5024517e-08 -2.0859509e-08 8.7516675e-08 -2.1583615e-08 -410.38625 0 1830500 -410.38625 -410.38625 -3.8610334e-08 4.1942027e-08 -1.7555011e-07 1.7777079e-08 -410.38625 0 1830600 -410.38625 -410.38625 -1.4447096e-08 -9.9042187e-09 -2.2881438e-08 -1.055563e-08 -410.38625 0 1830700 -410.38625 -410.38625 8.8741056e-09 1.0552524e-08 1.1421545e-08 4.6482476e-09 -410.38625 0 1830705 -410.38625 -410.38625 -1.4072831e-08 -1.6143904e-08 -5.7111373e-09 -2.0363451e-08 -410.38625 0 Loop time of 1.26931 on 1 procs for 1016 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.382866492 -410.386253968 -410.386253968 Force two-norm initial, final = 0.809377 2.287e-11 Force max component initial, final = 0.717465 1.74296e-11 Final line search alpha, max atom move = 1 1.74296e-11 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0869 | 1.0869 | 1.0869 | 0.0 | 85.63 Neigh | 0.037102 | 0.037102 | 0.037102 | 0.0 | 2.92 Comm | 0.035649 | 0.035649 | 0.035649 | 0.0 | 2.81 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.02 Modify | 0.0012274 | 0.0012274 | 0.0012274 | 0.0 | 0.10 Other | | 0.1082 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22808 ave 22808 max 22808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22808 Ave neighs/atom = 196.621 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 : 1830705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830705 -410.30049 -410.30049 317.59053 143.0688 -218.77795 1028.4807 -410.30049 0 1830800 -410.3056 -410.3056 -0.3283871 -1.7911963 -1.8580963 2.6641313 -410.3056 0 1830900 -410.30561 -410.30561 -0.0014083367 -0.53638685 -0.89426584 1.4264277 -410.30561 0 1831000 -410.30561 -410.30561 1.3570566 -0.27876565 0.9151936 3.4347417 -410.30561 0 1831100 -410.30561 -410.30561 0.021288462 0.0093873755 0.036980214 0.017497796 -410.30561 0 1831200 -410.30561 -410.30561 -0.0029440915 0.00097714981 -0.015433203 0.0056237786 -410.30561 0 1831300 -410.30561 -410.30561 9.4032035e-07 -1.720817e-05 1.7036196e-05 2.9929349e-06 -410.30561 0 1831400 -410.30561 -410.30561 6.3570721e-08 -1.5950402e-06 2.0672837e-06 -2.8153135e-07 -410.30561 0 1831499 -410.30561 -410.30561 -7.38272e-08 -5.5130818e-08 -9.0182315e-08 -7.6168468e-08 -410.30561 0 Loop time of 1.03264 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 = -410.300491501 -410.305609937 -410.305609937 Force two-norm initial, final = 0.953264 1.12967e-10 Force max component initial, final = 0.880621 7.72481e-11 Final line search alpha, max atom move = 1 7.72481e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87288 | 0.87288 | 0.87288 | 0.0 | 84.53 Neigh | 0.041522 | 0.041522 | 0.041522 | 0.0 | 4.02 Comm | 0.02958 | 0.02958 | 0.02958 | 0.0 | 2.86 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00093937 | 0.00093937 | 0.00093937 | 0.0 | 0.09 Other | | 0.08755 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22780 ave 22780 max 22780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22780 Ave neighs/atom = 196.379 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1831499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831499 -410.20721 -410.20721 344.83444 93.99388 -209.04991 1149.5593 -410.20721 0 1831500 -410.20753 -410.20753 -343.39391 -388.39294 -495.9762 -145.81259 -410.20753 0 1831600 -410.21363 -410.21363 8.708769 19.600396 5.6808825 0.84502869 -410.21363 0 1831700 -410.21364 -410.21364 2.0256929 4.0949786 4.9471406 -2.9650406 -410.21364 0 1831800 -410.21364 -410.21364 0.76165278 1.2421001 0.19513684 0.84772141 -410.21364 0 1831900 -410.21364 -410.21364 0.12172319 0.36376798 0.058874023 -0.057472424 -410.21364 0 1832000 -410.21364 -410.21364 0.18882936 0.2392282 0.016572679 0.31068721 -410.21364 0 1832100 -410.21364 -410.21364 0.026679658 0.056873548 0.12317793 -0.10001251 -410.21364 0 1832200 -410.21364 -410.21364 0.0065464804 0.016779531 0.021688463 -0.018828552 -410.21364 0 1832247 -410.21364 -410.21364 0.00022328078 0.0015456302 -0.00080468211 -7.1105785e-05 -410.21364 0 Loop time of 0.944969 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 = -410.207212162 -410.213644429 -410.213644429 Force two-norm initial, final = 1.05616 1.83316e-06 Force max component initial, final = 0.984526 1.32419e-06 Final line search alpha, max atom move = 1 1.32419e-06 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79005 | 0.79005 | 0.79005 | 0.0 | 83.61 Neigh | 0.04798 | 0.04798 | 0.04798 | 0.0 | 5.08 Comm | 0.027546 | 0.027546 | 0.027546 | 0.0 | 2.92 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.09 Other | | 0.07838 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22784 ave 22784 max 22784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22784 Ave neighs/atom = 196.414 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 : 1832247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832247 -410.10971 -410.10971 309.37644 -38.048189 -207.0467 1173.2242 -410.10971 0 1832300 -410.11632 -410.11632 -57.337785 -31.276845 -104.36294 -36.373574 -410.11632 0 1832400 -410.11653 -410.11653 -1.8973587 -1.7206225 -2.339267 -1.6321866 -410.11653 0 1832500 -410.11653 -410.11653 0.095288223 -0.46036226 0.20384377 0.54238315 -410.11653 0 1832600 -410.11653 -410.11653 0.053488423 0.05292758 0.048762483 0.058775205 -410.11653 0 1832700 -410.11653 -410.11653 0.0062256986 0.0024313178 0.001912345 0.014333433 -410.11653 0 1832800 -410.11653 -410.11653 -0.00058163831 -0.00035085634 -0.00060634918 -0.0007877094 -410.11653 0 1832877 -410.11653 -410.11653 0.00014941926 -0.00081416858 0.00056713649 0.00069528987 -410.11653 0 Loop time of 0.855159 on 1 procs for 630 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.109713537 -410.116533042 -410.116533042 Force two-norm initial, final = 1.07704 1.04319e-06 Force max component initial, final = 1.00508 6.97758e-07 Final line search alpha, max atom move = 1 6.97758e-07 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70593 | 0.70593 | 0.70593 | 0.0 | 82.55 Neigh | 0.050292 | 0.050292 | 0.050292 | 0.0 | 5.88 Comm | 0.025523 | 0.025523 | 0.025523 | 0.0 | 2.98 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.08 Other | | 0.07254 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22764 ave 22764 max 22764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22764 Ave neighs/atom = 196.241 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1832877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832877 -410.01259 -410.01259 145.24748 -429.84049 -226.39415 1091.9771 -410.01259 0 1832900 -410.01824 -410.01824 3.3769225 -15.008517 14.962575 10.17671 -410.01824 0 1833000 -410.01871 -410.01871 6.9333646 10.254599 9.8467526 0.69874262 -410.01871 0 1833100 -410.01871 -410.01871 -1.8635093 -1.687947 -2.2695001 -1.6330808 -410.01871 0 1833200 -410.01871 -410.01871 -0.034713918 -0.14815438 0.024690105 0.019322519 -410.01871 0 1833247 -410.01871 -410.01871 0.0013101734 -0.0014660517 0.0063526054 -0.00095603343 -410.01871 0 Loop time of 0.463451 on 1 procs for 370 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.012585927 -410.018712669 -410.018712669 Force two-norm initial, final = 1.07508 1.33892e-05 Force max component initial, final = 0.935737 5.44473e-06 Final line search alpha, max atom move = 1 5.44473e-06 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38177 | 0.38177 | 0.38177 | 0.0 | 82.38 Neigh | 0.029501 | 0.029501 | 0.029501 | 0.0 | 6.37 Comm | 0.013713 | 0.013713 | 0.013713 | 0.0 | 2.96 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.08 Other | | 0.03797 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22744 ave 22744 max 22744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22744 Ave neighs/atom = 196.069 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 : 1833247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833247 -409.91933 -409.91933 98.677993 -505.06152 -215.42622 1016.5217 -409.91933 0 1833300 -409.92465 -409.92465 -5.6694155 -0.43261126 -9.1230245 -7.4526107 -409.92465 0 1833400 -409.92474 -409.92474 0.78913885 0.514318 0.83494958 1.018149 -409.92474 0 1833500 -409.92474 -409.92474 -0.59181905 -0.46252463 -0.73758013 -0.57535238 -409.92474 0 1833600 -409.92474 -409.92474 -0.00067940692 -0.038581766 0.11820914 -0.081665591 -409.92474 0 1833700 -409.92474 -409.92474 -0.010899048 -0.0097744158 -0.010339309 -0.012583419 -409.92474 0 1833729 -409.92474 -409.92474 0.0057111538 0.0065277675 0.0054413933 0.0051643007 -409.92474 0 Loop time of 0.615759 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 = -409.919330232 -409.924742492 -409.924742492 Force two-norm initial, final = 1.0378 8.54336e-06 Force max component initial, final = 0.871234 5.59747e-06 Final line search alpha, max atom move = 1 5.59747e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51494 | 0.51494 | 0.51494 | 0.0 | 83.63 Neigh | 0.030134 | 0.030134 | 0.030134 | 0.0 | 4.89 Comm | 0.018018 | 0.018018 | 0.018018 | 0.0 | 2.93 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.09 Other | | 0.05201 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22728 ave 22728 max 22728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22728 Ave neighs/atom = 195.931 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 : 1833729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833729 -409.83355 -409.83355 90.409821 -480.80567 -188.88205 940.91719 -409.83355 0 1833800 -409.83809 -409.83809 7.5865487 9.8133964 2.0354 10.91085 -409.83809 0 1833900 -409.83812 -409.83812 0.40346252 2.6113678 -1.2135059 -0.18747432 -409.83812 0 1834000 -409.83812 -409.83812 -0.99872698 0.33196526 -2.5230526 -0.8050936 -409.83812 0 1834100 -409.83812 -409.83812 0.1766933 -0.035245815 0.46989182 0.095433891 -409.83812 0 1834200 -409.83812 -409.83812 -0.039454356 -0.016740469 -0.11625867 0.014636067 -409.83812 0 1834300 -409.83812 -409.83812 -0.0019567136 -0.0023486951 -0.00097285947 -0.0025485862 -409.83812 0 1834400 -409.83812 -409.83812 -0.00088748487 -0.0014824946 -0.0012884583 0.00010849828 -409.83812 0 1834500 -409.83812 -409.83812 -1.6824766e-09 4.4376487e-08 -6.4511758e-08 1.508784e-08 -409.83812 0 1834600 -409.83812 -409.83812 -2.1765182e-10 1.6073782e-09 -2.5519977e-09 2.9166402e-10 -409.83812 0 1834667 -409.83812 -409.83812 2.0814003e-09 1.4562645e-09 3.9384765e-09 8.4945977e-10 -409.83812 0 Loop time of 1.18088 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 = -409.833554715 -409.838122244 -409.838122244 Force two-norm initial, final = 0.964101 4.02148e-12 Force max component initial, final = 0.806552 3.37642e-12 Final line search alpha, max atom move = 1 3.37642e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.017 | 1.017 | 1.017 | 0.0 | 86.13 Neigh | 0.027582 | 0.027582 | 0.027582 | 0.0 | 2.34 Comm | 0.033528 | 0.033528 | 0.033528 | 0.0 | 2.84 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.02 Modify | 0.0010691 | 0.0010691 | 0.0010691 | 0.0 | 0.09 Other | | 0.1014 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22940 ave 22940 max 22940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22940 Ave neighs/atom = 197.759 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 : 1834667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834667 -409.75736 -409.75736 94.939335 -421.45598 -156.29843 862.57242 -409.75736 0 1834700 -409.76088 -409.76088 81.83288 -52.562571 162.41106 135.65015 -409.76088 0 1834800 -409.76104 -409.76104 -5.0768532 11.534759 -8.9034253 -17.861894 -409.76104 0 1834900 -409.76104 -409.76104 0.62330652 -0.045268801 -0.3383921 2.2535805 -409.76104 0 1835000 -409.76104 -409.76104 -0.1192621 0.21050442 -1.0340446 0.46575392 -409.76104 0 1835100 -409.76104 -409.76104 0.43702999 -0.32832819 0.54841027 1.0910079 -409.76104 0 1835200 -409.76104 -409.76104 0.075850721 0.063466952 -0.044903235 0.20898845 -409.76104 0 1835300 -409.76104 -409.76104 0.055843921 -0.02742484 0.051638606 0.143318 -409.76104 0 1835400 -409.76104 -409.76104 0.0008138738 0.0016545394 0.0046206785 -0.0038335966 -409.76104 0 1835500 -409.76104 -409.76104 5.2380731e-06 -2.4487367e-06 1.2410788e-05 5.7521674e-06 -409.76104 0 1835600 -409.76104 -409.76104 7.6521552e-09 3.836857e-08 -1.9279062e-08 3.8669573e-09 -409.76104 0 1835700 -409.76104 -409.76104 1.9312915e-09 -1.4751217e-08 2.0851616e-10 2.0336575e-08 -409.76104 0 1835728 -409.76104 -409.76104 -6.411978e-10 -1.5226483e-09 1.0659201e-09 -1.4668652e-09 -409.76104 0 Loop time of 1.33791 on 1 procs for 1061 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.757361239 -409.761040473 -409.761040473 Force two-norm initial, final = 0.873121 2.40586e-12 Force max component initial, final = 0.739495 1.3059e-12 Final line search alpha, max atom move = 1 1.3059e-12 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1552 | 1.1552 | 1.1552 | 0.0 | 86.34 Neigh | 0.027896 | 0.027896 | 0.027896 | 0.0 | 2.09 Comm | 0.037202 | 0.037202 | 0.037202 | 0.0 | 2.78 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.02 Modify | 0.001142 | 0.001142 | 0.001142 | 0.0 | 0.09 Other | | 0.1162 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22972 ave 22972 max 22972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22972 Ave neighs/atom = 198.034 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 : 1835728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835728 -409.69216 -409.69216 89.102839 -357.08133 -129.62056 754.01041 -409.69216 0 1835800 -409.69487 -409.69487 -10.47508 -12.864066 -9.9670993 -8.5940732 -409.69487 0 1835900 -409.69489 -409.69489 3.1603713 6.0552134 0.99068825 2.4352124 -409.69489 0 1836000 -409.69489 -409.69489 -0.028517165 -0.041834816 -0.0032223746 -0.040494303 -409.69489 0 1836100 -409.69489 -409.69489 -0.0035968952 -0.0041441836 -0.0012480073 -0.0053984947 -409.69489 0 1836200 -409.69489 -409.69489 1.4654593e-07 3.8597894e-05 -3.812046e-05 -3.7797141e-08 -409.69489 0 1836300 -409.69489 -409.69489 -2.5813776e-08 2.0724507e-07 -2.0161899e-07 -8.3067417e-08 -409.69489 0 1836400 -409.69489 -409.69489 9.8733078e-10 7.1092548e-10 3.0327987e-09 -7.8173183e-10 -409.69489 0 1836451 -409.69489 -409.69489 -2.3815683e-09 7.9781686e-10 -7.3297949e-09 -6.1272672e-10 -409.69489 0 Loop time of 0.892131 on 1 procs for 723 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.692157566 -409.694890975 -409.694890975 Force two-norm initial, final = 0.757557 6.76681e-12 Force max component initial, final = 0.646509 6.28542e-12 Final line search alpha, max atom move = 1 6.28542e-12 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76562 | 0.76562 | 0.76562 | 0.0 | 85.82 Neigh | 0.024424 | 0.024424 | 0.024424 | 0.0 | 2.74 Comm | 0.025402 | 0.025402 | 0.025402 | 0.0 | 2.85 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.08 Other | | 0.07579 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23168 ave 23168 max 23168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23168 Ave neighs/atom = 199.724 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 : 1836451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836451 -409.63873 -409.63873 77.152351 -287.6813 -106.95951 626.09787 -409.63873 0 1836500 -409.64054 -409.64054 -1.9025887 2.8702296 -2.4076491 -6.1703464 -409.64054 0 1836600 -409.64058 -409.64058 -1.2975268 0.15387421 -6.4917256 2.445271 -409.64058 0 1836700 -409.64058 -409.64058 0.30151979 0.66405312 -0.24323855 0.48374479 -409.64058 0 1836800 -409.64058 -409.64058 -0.022951413 -0.010700126 -0.09630075 0.038146638 -409.64058 0 1836900 -409.64058 -409.64058 -0.0044378745 -0.0061812213 -0.0024107722 -0.0047216302 -409.64058 0 1837000 -409.64058 -409.64058 0.00035220643 0.00047903977 7.2364625e-05 0.0005052149 -409.64058 0 1837100 -409.64058 -409.64058 -9.7379592e-06 -1.2275337e-05 -3.9104416e-05 2.2165875e-05 -409.64058 0 1837200 -409.64058 -409.64058 1.2593539e-08 2.2208674e-06 -1.9962441e-06 -1.868427e-07 -409.64058 0 1837242 -409.64058 -409.64058 1.9938159e-08 3.5479914e-08 9.2078585e-10 2.3413778e-08 -409.64058 0 Loop time of 1.04827 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 = -409.638728838 -409.640579792 -409.640579792 Force two-norm initial, final = 0.625487 4.36101e-11 Force max component initial, final = 0.5369 3.04333e-11 Final line search alpha, max atom move = 1 3.04333e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89375 | 0.89375 | 0.89375 | 0.0 | 85.26 Neigh | 0.032105 | 0.032105 | 0.032105 | 0.0 | 3.06 Comm | 0.02995 | 0.02995 | 0.02995 | 0.0 | 2.86 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.09 Other | | 0.09136 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23000 ave 23000 max 23000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23000 Ave neighs/atom = 198.276 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 : 1837242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837242 -409.59758 -409.59758 61.245353 -214.59175 -87.283146 485.61095 -409.59758 0 1837300 -409.59865 -409.59865 -15.34776 -12.110067 -24.298943 -9.6342719 -409.59865 0 1837400 -409.59868 -409.59868 -2.4791594 -5.8901923 -1.609099 0.061813134 -409.59868 0 1837500 -409.59868 -409.59868 -0.056790823 -0.27271597 -0.69591033 0.79825383 -409.59868 0 1837600 -409.59868 -409.59868 0.78799056 0.79355499 0.91577171 0.65464497 -409.59868 0 1837666 -409.59868 -409.59868 0.026596915 0.024910935 0.017957877 0.036921932 -409.59868 0 Loop time of 0.572147 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 = -409.59757551 -409.598679396 -409.598679396 Force two-norm initial, final = 0.48266 5.61842e-05 Force max component initial, final = 0.416471 3.16616e-05 Final line search alpha, max atom move = 1 3.16616e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47288 | 0.47288 | 0.47288 | 0.0 | 82.65 Neigh | 0.033473 | 0.033473 | 0.033473 | 0.0 | 5.85 Comm | 0.016763 | 0.016763 | 0.016763 | 0.0 | 2.93 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.09 Other | | 0.04844 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22996 ave 22996 max 22996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22996 Ave neighs/atom = 198.241 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 : 1837666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837666 -409.56901 -409.56901 43.062164 -138.91803 -69.709661 337.81418 -409.56901 0 1837700 -409.56952 -409.56952 -5.9660408 -16.067329 12.869909 -14.700703 -409.56952 0 1837800 -409.56954 -409.56954 -0.14403703 -0.41439583 -1.3518452 1.3341299 -409.56954 0 1837900 -409.56954 -409.56954 -0.691281 -0.2160326 -0.28137086 -1.5764395 -409.56954 0 1838000 -409.56954 -409.56954 -0.0087824348 -0.006632065 -0.00052263911 -0.0191926 -409.56954 0 1838100 -409.56954 -409.56954 0.0028390094 0.0011129002 0.0037868245 0.0036173034 -409.56954 0 1838200 -409.56954 -409.56954 -0.00031033 -0.0013744316 0.000404893 3.8548633e-05 -409.56954 0 1838300 -409.56954 -409.56954 -4.7435784e-06 -1.8426373e-06 1.1166378e-07 -1.2499762e-05 -409.56954 0 1838400 -409.56954 -409.56954 -2.6865198e-09 -1.230634e-07 -1.1620919e-07 2.3121303e-07 -409.56954 0 1838500 -409.56954 -409.56954 -2.2949474e-08 -2.7947159e-08 -2.2006334e-08 -1.8894927e-08 -409.56954 0 1838600 -409.56954 -409.56954 4.0818233e-09 3.9103604e-09 -7.8130051e-11 8.4132395e-09 -409.56954 0 1838643 -409.56954 -409.56954 -4.4666206e-09 -1.4957653e-08 -1.0519647e-09 2.609756e-09 -409.56954 0 Loop time of 1.24306 on 1 procs for 977 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.569006217 -409.569541571 -409.569541571 Force two-norm initial, final = 0.333765 1.42414e-11 Force max component initial, final = 0.289742 1.28308e-11 Final line search alpha, max atom move = 1 1.28308e-11 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0772 | 1.0772 | 1.0772 | 0.0 | 86.66 Neigh | 0.020768 | 0.020768 | 0.020768 | 0.0 | 1.67 Comm | 0.034544 | 0.034544 | 0.034544 | 0.0 | 2.78 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.02 Modify | 0.0010829 | 0.0010829 | 0.0010829 | 0.0 | 0.09 Other | | 0.1092 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23168 ave 23168 max 23168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23168 Ave neighs/atom = 199.724 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 : 1838643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838643 -409.55321 -409.55321 23.806161 -61.655733 -53.586174 186.66039 -409.55321 0 1838700 -409.55337 -409.55337 -4.0148581 -1.7705458 4.8007365 -15.074765 -409.55337 0 1838800 -409.55338 -409.55338 0.44782912 1.4253803 1.2251184 -1.3070114 -409.55338 0 1838900 -409.55338 -409.55338 0.83884348 0.83733591 0.85762268 0.82157186 -409.55338 0 1839000 -409.55338 -409.55338 0.0012506004 0.01105878 0.0070280229 -0.014335002 -409.55338 0 1839066 -409.55338 -409.55338 0.020334395 0.02471376 0.02359385 0.012695573 -409.55338 0 Loop time of 0.558689 on 1 procs for 423 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.553207678 -409.553376119 -409.553376119 Force two-norm initial, final = 0.18325 3.44977e-05 Force max component initial, final = 0.160107 2.11994e-05 Final line search alpha, max atom move = 1 2.11994e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46048 | 0.46048 | 0.46048 | 0.0 | 82.42 Neigh | 0.034352 | 0.034352 | 0.034352 | 0.0 | 6.15 Comm | 0.0166 | 0.0166 | 0.0166 | 0.0 | 2.97 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.09 Other | | 0.0467 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23180 ave 23180 max 23180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23180 Ave neighs/atom = 199.828 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 : 1839066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839066 -409.55029 -409.55029 4.6394795 16.57181 -38.227524 35.574153 -409.55029 0 1839100 -409.5503 -409.5503 0.45883228 0.65266301 -2.1549191 2.878753 -409.5503 0 1839200 -409.5503 -409.5503 0.66715305 0.28099961 1.4761053 0.24435427 -409.5503 0 1839300 -409.5503 -409.5503 0.030588486 0.1912795 0.20482378 -0.30433782 -409.5503 0 1839400 -409.5503 -409.5503 -0.13159841 -0.084182522 -0.081707334 -0.22890537 -409.5503 0 1839500 -409.5503 -409.5503 0.013033188 0.021518806 0.034702514 -0.017121756 -409.5503 0 1839573 -409.5503 -409.5503 0.032716429 0.038526893 0.00035040851 0.059271986 -409.5503 0 Loop time of 0.640363 on 1 procs for 507 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.550287169 -409.550300426 -409.550300426 Force two-norm initial, final = 0.0494652 6.61808e-05 Force max component initial, final = 0.0327907 5.08418e-05 Final line search alpha, max atom move = 1 5.08418e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5619 | 0.5619 | 0.5619 | 0.0 | 87.75 Neigh | 0.0028012 | 0.0028012 | 0.0028012 | 0.0 | 0.44 Comm | 0.017478 | 0.017478 | 0.017478 | 0.0 | 2.73 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.09 Other | | 0.05751 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23180 ave 23180 max 23180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23180 Ave neighs/atom = 199.828 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1839573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839573 -409.5603 -409.5603 -13.550372 95.138427 -23.172308 -112.61724 -409.5603 0 1839600 -409.56036 -409.56036 0.40452251 2.6566433 -7.6822062 6.2391305 -409.56036 0 1839700 -409.56037 -409.56037 1.1716669 1.1229245 0.67638204 1.7156941 -409.56037 0 1839800 -409.56037 -409.56037 -0.6302296 -0.48755144 -0.33733063 -1.0658067 -409.56037 0 1839900 -409.56037 -409.56037 0.064694488 0.050615684 0.052727995 0.090739784 -409.56037 0 1840000 -409.56037 -409.56037 -0.017192089 -0.012892001 -0.018407522 -0.020276743 -409.56037 0 1840100 -409.56037 -409.56037 9.9433545e-05 0.00021340486 -4.339212e-06 8.9234989e-05 -409.56037 0 1840200 -409.56037 -409.56037 -4.1673507e-06 1.6466352e-05 -3.4247116e-05 5.2787115e-06 -409.56037 0 1840300 -409.56037 -409.56037 4.9834468e-09 8.4623346e-08 9.0522233e-08 -1.6019524e-07 -409.56037 0 1840329 -409.56037 -409.56037 1.9421419e-07 2.0296766e-07 2.0776642e-07 1.719085e-07 -409.56037 0 Loop time of 0.936813 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 = -409.56029506 -409.560365218 -409.560365218 Force two-norm initial, final = 0.132611 3.42422e-10 Force max component initial, final = 0.0966011 1.78222e-10 Final line search alpha, max atom move = 1 1.78222e-10 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82142 | 0.82142 | 0.82142 | 0.0 | 87.68 Neigh | 0.0059831 | 0.0059831 | 0.0059831 | 0.0 | 0.64 Comm | 0.025568 | 0.025568 | 0.025568 | 0.0 | 2.73 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.09 Other | | 0.08283 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23184 ave 23184 max 23184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23184 Ave neighs/atom = 199.862 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1840329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840329 -409.58323 -409.58323 -29.886658 173.54583 -7.81945 -255.38636 -409.58323 0 1840400 -409.58355 -409.58355 -4.4737852 -6.6699531 -6.8331611 0.081758778 -409.58355 0 1840500 -409.58356 -409.58356 -0.50260822 -1.3364084 -2.2886685 2.1172522 -409.58356 0 1840600 -409.58356 -409.58356 -0.18577765 -0.59068644 -0.46901943 0.50237293 -409.58356 0 1840700 -409.58356 -409.58356 1.4623983 0.55949822 3.2433741 0.58432272 -409.58356 0 1840800 -409.58356 -409.58356 -0.0076902715 0.0015988362 -0.021461335 -0.0032083157 -409.58356 0 1840801 -409.58356 -409.58356 0.0041588703 0.006639659 0.030694337 -0.024857385 -409.58356 0 Loop time of 0.587506 on 1 procs for 472 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.583227583 -409.583559691 -409.583559691 Force two-norm initial, final = 0.275438 3.99682e-05 Force max component initial, final = 0.219062 2.63287e-05 Final line search alpha, max atom move = 1 2.63287e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.494 | 0.494 | 0.494 | 0.0 | 84.08 Neigh | 0.026203 | 0.026203 | 0.026203 | 0.0 | 4.46 Comm | 0.017267 | 0.017267 | 0.017267 | 0.0 | 2.94 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.08 Other | | 0.04944 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23188 ave 23188 max 23188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23188 Ave neighs/atom = 199.897 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 : 1840801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840801 -409.61901 -409.61901 -43.322631 251.50116 8.388536 -389.85759 -409.61901 0 1840900 -409.61978 -409.61978 13.548826 20.572497 21.200825 -1.1268447 -409.61978 0 1841000 -409.6198 -409.6198 1.3320066 4.3499147 5.312076 -5.6659708 -409.6198 0 1841100 -409.6198 -409.6198 -0.56318297 -1.0260168 -1.1450018 0.48146964 -409.6198 0 1841200 -409.6198 -409.6198 0.097957902 0.084600703 -0.0058513619 0.21512436 -409.6198 0 1841300 -409.6198 -409.6198 0.11104565 0.073103181 0.1974751 0.062558673 -409.6198 0 1841400 -409.6198 -409.6198 0.0036726125 -0.0076395176 0.023682543 -0.0050251878 -409.6198 0 1841500 -409.6198 -409.6198 0.0012806735 0.0012716229 0.00097127634 0.0015991213 -409.6198 0 1841600 -409.6198 -409.6198 -3.9527398e-05 -3.2738495e-05 -4.8422868e-05 -3.7420831e-05 -409.6198 0 1841700 -409.6198 -409.6198 -6.5550281e-09 -1.5501881e-08 -2.0144318e-09 -2.1487711e-09 -409.6198 0 1841719 -409.6198 -409.6198 5.6335247e-09 1.6119161e-08 -6.3964906e-09 7.1779036e-09 -409.6198 0 Loop time of 1.20733 on 1 procs for 918 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.619012424 -409.619796727 -409.619796727 Force two-norm initial, final = 0.414327 3.91698e-11 Force max component initial, final = 0.334392 1.38227e-11 Final line search alpha, max atom move = 1 1.38227e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96711 | 0.96711 | 0.96711 | 0.0 | 80.10 Neigh | 0.10329 | 0.10329 | 0.10329 | 0.0 | 8.56 Comm | 0.037561 | 0.037561 | 0.037561 | 0.0 | 3.11 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.02 Modify | 0.0010641 | 0.0010641 | 0.0010641 | 0.0 | 0.09 Other | | 0.09809 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23196 ave 23196 max 23196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23196 Ave neighs/atom = 199.966 Neighbor list builds = 188 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1841719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841719 -409.66747 -409.66747 -52.808949 328.58869 25.962681 -512.97822 -409.66747 0 1841800 -409.66886 -409.66886 18.300493 22.367481 10.128714 22.405285 -409.66886 0 1841900 -409.66888 -409.66888 -0.51123669 -2.6115297 -0.28823246 1.3660521 -409.66888 0 1842000 -409.66888 -409.66888 -0.075560177 -0.35836494 -0.22781423 0.35949864 -409.66888 0 1842100 -409.66888 -409.66888 0.0035852214 -0.1090841 -0.09634006 0.21617983 -409.66888 0 1842162 -409.66888 -409.66888 -0.014238783 -0.038344451 -0.023008792 0.018636894 -409.66888 0 Loop time of 0.554926 on 1 procs for 443 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.667474884 -409.668876458 -409.668876458 Force two-norm initial, final = 0.544867 5.06889e-05 Force max component initial, final = 0.439965 3.28772e-05 Final line search alpha, max atom move = 1 3.28772e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45278 | 0.45278 | 0.45278 | 0.0 | 81.59 Neigh | 0.039943 | 0.039943 | 0.039943 | 0.0 | 7.20 Comm | 0.016861 | 0.016861 | 0.016861 | 0.0 | 3.04 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.08 Other | | 0.04481 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23036 ave 23036 max 23036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23036 Ave neighs/atom = 198.586 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 : 1842162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842162 -409.72828 -409.72828 -57.021993 404.44939 45.667775 -621.18314 -409.72828 0 1842200 -409.73036 -409.73036 -9.4746085 -24.417711 5.6388375 -9.6449516 -409.73036 0 1842300 -409.73042 -409.73042 1.0506283 0.47869772 -0.13342862 2.8066157 -409.73042 0 1842400 -409.73042 -409.73042 -1.6617653 -0.94060541 -0.1603516 -3.884339 -409.73042 0 1842500 -409.73043 -409.73043 0.09074517 -0.10152729 0.24652376 0.12723903 -409.73043 0 1842600 -409.73043 -409.73043 -0.060953724 0.028906695 -0.086940031 -0.12482784 -409.73043 0 1842700 -409.73043 -409.73043 -0.0054653633 -0.0039407213 -0.0061674283 -0.0062879404 -409.73043 0 1842800 -409.73043 -409.73043 -0.0034907273 -0.0016802617 -0.0058512061 -0.002940714 -409.73043 0 1842900 -409.73043 -409.73043 0.0036705628 0.0024096724 0.0038872531 0.0047147629 -409.73043 0 1843000 -409.73043 -409.73043 4.7909541e-07 -5.220797e-06 1.0675171e-05 -4.0170877e-06 -409.73043 0 1843100 -409.73043 -409.73043 -2.5652518e-07 -3.4869483e-07 -1.8176579e-07 -2.3911491e-07 -409.73043 0 1843200 -409.73043 -409.73043 2.4901831e-09 2.7687471e-09 3.4657559e-09 1.2360462e-09 -409.73043 0 1843210 -409.73043 -409.73043 1.6916036e-09 -8.7376097e-10 3.0093346e-09 2.9392371e-09 -409.73043 0 Loop time of 1.3165 on 1 procs for 1048 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.72827867 -409.730425039 -409.730425039 Force two-norm initial, final = 0.664009 5.55675e-12 Force max component initial, final = 0.532721 2.58071e-12 Final line search alpha, max atom move = 1 2.58071e-12 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1263 | 1.1263 | 1.1263 | 0.0 | 85.55 Neigh | 0.036078 | 0.036078 | 0.036078 | 0.0 | 2.74 Comm | 0.038067 | 0.038067 | 0.038067 | 0.0 | 2.89 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.02 Modify | 0.0011656 | 0.0011656 | 0.0011656 | 0.0 | 0.09 Other | | 0.1147 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23028 ave 23028 max 23028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23028 Ave neighs/atom = 198.517 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 : 1843210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843210 -409.80081 -409.80081 -62.845841 466.92682 67.186689 -722.65103 -409.80081 0 1843300 -409.80379 -409.80379 -21.426976 -29.593189 -16.607862 -18.079878 -409.80379 0 1843400 -409.8038 -409.8038 4.9347829 4.5315978 5.2446847 5.0280663 -409.8038 0 1843500 -409.8038 -409.8038 0.31486913 0.37342359 -0.1807742 0.751958 -409.8038 0 1843600 -409.8038 -409.8038 0.017291001 0.056791235 -0.10622012 0.10130189 -409.8038 0 1843618 -409.8038 -409.8038 0.11937353 0.09260282 0.11129297 0.15422479 -409.8038 0 Loop time of 0.524669 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 = -409.800812029 -409.803800253 -409.803800253 Force two-norm initial, final = 0.771902 0.000182012 Force max component initial, final = 0.619673 0.000132277 Final line search alpha, max atom move = 1 0.000132277 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42291 | 0.42291 | 0.42291 | 0.0 | 80.60 Neigh | 0.042167 | 0.042167 | 0.042167 | 0.0 | 8.04 Comm | 0.0163 | 0.0163 | 0.0163 | 0.0 | 3.11 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.09 Other | | 0.04276 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22816 ave 22816 max 22816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22816 Ave neighs/atom = 196.69 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 : 1843618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843618 -409.88334 -409.88334 -121.76211 437.61667 85.230504 -888.1335 -409.88334 0 1843700 -409.88742 -409.88742 13.793264 17.974578 29.34019 -5.9349779 -409.88742 0 1843800 -409.88746 -409.88746 11.183927 14.558973 15.013281 3.9795252 -409.88746 0 1843900 -409.88747 -409.88747 0.69566328 1.4768258 1.5180056 -0.90784148 -409.88747 0 1844000 -409.88747 -409.88747 4.0129439 2.8289878 4.6886095 4.5212344 -409.88747 0 1844100 -409.88747 -409.88747 0.23407583 0.50844803 0.62385923 -0.43007976 -409.88747 0 1844200 -409.88747 -409.88747 0.13798113 0.064888843 0.05336372 0.29569082 -409.88747 0 1844300 -409.88747 -409.88747 0.018406158 0.056385676 0.067410847 -0.068578049 -409.88747 0 1844400 -409.88747 -409.88747 -0.0224822 -0.03130617 -0.014530773 -0.021609657 -409.88747 0 1844500 -409.88747 -409.88747 -0.00035825536 -0.00042299811 -0.0005088888 -0.00014287918 -409.88747 0 1844600 -409.88747 -409.88747 -7.5914819e-05 -3.5703821e-05 -0.00014610837 -4.5932265e-05 -409.88747 0 1844700 -409.88747 -409.88747 2.4605312e-09 -4.3860142e-07 -7.356545e-07 1.1816375e-06 -409.88747 0 1844800 -409.88747 -409.88747 2.9867647e-08 5.3319969e-08 -1.9155712e-08 5.5438685e-08 -409.88747 0 1844823 -409.88747 -409.88747 1.1033875e-08 1.3124049e-08 1.3432242e-08 6.5453356e-09 -409.88747 0 Loop time of 1.61953 on 1 procs for 1205 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.883340664 -409.887469454 -409.887469454 Force two-norm initial, final = 0.888568 1.77483e-11 Force max component initial, final = 0.761484 1.15158e-11 Final line search alpha, max atom move = 1 1.15158e-11 Iterations, force evaluations = 1205 2410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2749 | 1.2749 | 1.2749 | 0.0 | 78.72 Neigh | 0.1599 | 0.1599 | 0.1599 | 0.0 | 9.87 Comm | 0.052044 | 0.052044 | 0.052044 | 0.0 | 3.21 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.02 Modify | 0.0013447 | 0.0013447 | 0.0013447 | 0.0 | 0.08 Other | | 0.1311 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22473 ave 22473 max 22473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22473 Ave neighs/atom = 193.733 Neighbor list builds = 289 Dangerous builds = 221 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1844823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844823 -409.97354 -409.97354 -180.98025 386.20695 107.15956 -1036.3073 -409.97354 0 1844900 -409.97873 -409.97873 4.9528996 40.519973 8.1167385 -33.778013 -409.97873 0 1845000 -409.9788 -409.9788 -4.5634907 -6.9481384 -6.9058351 0.16350132 -409.9788 0 1845100 -409.97881 -409.97881 -0.4152985 -1.2199485 -1.2584711 1.232524 -409.97881 0 1845200 -409.97881 -409.97881 -2.459143 -3.908625 -3.9396933 0.47088919 -409.97881 0 1845300 -409.97881 -409.97881 -0.46607249 0.035612762 0.071415476 -1.5052457 -409.97881 0 1845400 -409.97881 -409.97881 -0.0362175 0.10494153 0.11356522 -0.32715926 -409.97881 0 1845500 -409.97881 -409.97881 -0.0021048923 -0.096701558 -0.030823019 0.1212099 -409.97881 0 1845527 -409.97881 -409.97881 -0.0015877003 0.038886475 -0.017362907 -0.026286669 -409.97881 0 Loop time of 0.929323 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 = -409.973542222 -409.978806658 -409.978806658 Force two-norm initial, final = 0.992538 4.31269e-05 Force max component initial, final = 0.888383 3.33186e-05 Final line search alpha, max atom move = 1 3.33186e-05 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74695 | 0.74695 | 0.74695 | 0.0 | 80.38 Neigh | 0.076235 | 0.076235 | 0.076235 | 0.0 | 8.20 Comm | 0.029063 | 0.029063 | 0.029063 | 0.0 | 3.13 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.08 Other | | 0.07617 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 Neighbor list builds = 149 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 : 1845527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845527 -410.06928 -410.06928 -279.37154 247.11461 126.12567 -1211.3549 -410.06928 0 1845600 -410.07578 -410.07578 -9.5078881 -51.039919 28.087998 -5.5717429 -410.07578 0 1845700 -410.07598 -410.07598 -3.8154029 -2.4724367 -7.7843507 -1.1894212 -410.07598 0 1845800 -410.07599 -410.07599 -9.1581134 -11.547087 -11.873052 -4.0542015 -410.07599 0 1845900 -410.076 -410.076 0.12990552 0.39626906 0.43169712 -0.43824962 -410.076 0 1846000 -410.076 -410.076 0.50736359 -0.78481427 -0.54917832 2.8560833 -410.076 0 1846100 -410.076 -410.076 -0.12728964 -0.37749504 -0.35696656 0.35259268 -410.076 0 1846200 -410.076 -410.076 -0.0085216898 -0.016379414 -0.016383653 0.0071979973 -410.076 0 1846300 -410.076 -410.076 -0.00045651338 -0.00038035242 -0.00019106594 -0.00079812179 -410.076 0 1846400 -410.076 -410.076 -7.8269184e-06 -2.6735495e-05 -1.5380568e-05 1.8635308e-05 -410.076 0 1846500 -410.076 -410.076 -3.8070551e-08 -4.2987496e-08 -4.7295986e-08 -2.392817e-08 -410.076 0 1846523 -410.076 -410.076 -1.1209059e-08 -2.7995499e-08 -4.425388e-09 -1.2062906e-09 -410.076 0 Loop time of 1.30693 on 1 procs for 996 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.069279509 -410.075996641 -410.075996641 Force two-norm initial, final = 1.10749 2.55226e-11 Force max component initial, final = 1.03822 2.39812e-11 Final line search alpha, max atom move = 1 2.39812e-11 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0625 | 1.0625 | 1.0625 | 0.0 | 81.30 Neigh | 0.094949 | 0.094949 | 0.094949 | 0.0 | 7.27 Comm | 0.040022 | 0.040022 | 0.040022 | 0.0 | 3.06 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.02 Modify | 0.00107 | 0.00107 | 0.00107 | 0.0 | 0.08 Other | | 0.1081 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 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 : 1846523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846523 -410.17021 -410.17021 -414.52701 -36.982983 128.03339 -1334.6314 -410.17021 0 1846600 -410.17809 -410.17809 -7.232275 -7.7581217 -10.548086 -3.3906175 -410.17809 0 1846700 -410.17813 -410.17813 1.1752188 6.7783268 0.36600039 -3.6186707 -410.17813 0 1846800 -410.17814 -410.17814 -2.639783 -4.5766731 -0.89342861 -2.4492472 -410.17814 0 1846900 -410.17814 -410.17814 -0.63441048 -0.65074185 -0.68351515 -0.56897444 -410.17814 0 1847000 -410.17814 -410.17814 -0.55341129 0.056526363 -0.64493776 -1.0718225 -410.17814 0 1847100 -410.17814 -410.17814 -0.22769757 -0.059414549 -0.05136683 -0.57231133 -410.17814 0 1847200 -410.17814 -410.17814 -0.12642591 -0.28465628 -0.086042928 -0.0085785125 -410.17814 0 1847297 -410.17814 -410.17814 -0.0051941473 -0.0036194755 -0.0080948416 -0.0038681247 -410.17814 0 Loop time of 0.977165 on 1 procs for 774 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.17021246 -410.178138072 -410.178138072 Force two-norm initial, final = 1.194 8.35069e-06 Force max component initial, final = 1.14353 6.93239e-06 Final line search alpha, max atom move = 1 6.93239e-06 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82114 | 0.82114 | 0.82114 | 0.0 | 84.03 Neigh | 0.042675 | 0.042675 | 0.042675 | 0.0 | 4.37 Comm | 0.02866 | 0.02866 | 0.02866 | 0.0 | 2.93 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.08 Other | | 0.08368 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23024 ave 23024 max 23024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23024 Ave neighs/atom = 198.483 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 : 1847297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847297 -410.27442 -410.27442 -474.55898 -274.55926 152.56206 -1301.6797 -410.27442 0 1847300 -410.27556 -410.27556 658.72835 836.66967 -275.40633 1414.9217 -410.27556 0 1847400 -410.28224 -410.28224 -6.643015 -6.1356534 -19.297048 5.5036562 -410.28224 0 1847500 -410.28226 -410.28226 -4.8836952 -5.3776125 -4.062026 -5.211447 -410.28226 0 1847600 -410.28226 -410.28226 0.17964311 0.047782251 0.3681996 0.12294748 -410.28226 0 1847700 -410.28226 -410.28226 0.050682674 0.073402833 0.042171674 0.036473516 -410.28226 0 1847751 -410.28226 -410.28226 0.009079603 0.02643795 0.028356046 -0.027555187 -410.28226 0 Loop time of 0.584073 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 = -410.274420665 -410.282257356 -410.282257356 Force two-norm initial, final = 1.19237 4.23227e-05 Force max component initial, final = 1.11485 2.42721e-05 Final line search alpha, max atom move = 1 2.42721e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47721 | 0.47721 | 0.47721 | 0.0 | 81.70 Neigh | 0.039831 | 0.039831 | 0.039831 | 0.0 | 6.82 Comm | 0.017711 | 0.017711 | 0.017711 | 0.0 | 3.03 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.09 Other | | 0.04871 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22800 ave 22800 max 22800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22800 Ave neighs/atom = 196.552 Neighbor list builds = 73 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 : 1847751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847751 -410.37447 -410.37447 -404.53754 -261.79476 210.95142 -1162.7693 -410.37447 0 1847800 -410.38062 -410.38062 -8.8533508 -17.581954 0.98589045 -9.9639887 -410.38062 0 1847900 -410.38085 -410.38085 0.68175148 2.4233981 0.5590304 -0.93717406 -410.38085 0 1848000 -410.38085 -410.38085 0.15350681 2.9148529 -0.84358229 -1.6107501 -410.38085 0 1848100 -410.38085 -410.38085 -0.32599431 -0.68678611 -0.73382522 0.4426284 -410.38085 0 1848200 -410.38085 -410.38085 0.029418661 0.24546215 -0.25996662 0.10276046 -410.38085 0 1848300 -410.38085 -410.38085 -0.015079798 -0.0094294085 -0.022188438 -0.013621549 -410.38085 0 1848400 -410.38085 -410.38085 -0.010557304 -0.016944356 -0.0061988321 -0.0085287249 -410.38085 0 1848500 -410.38085 -410.38085 -0.0006290923 -0.00042631258 -0.00025483543 -0.0012061289 -410.38085 0 1848600 -410.38085 -410.38085 -3.2721403e-05 -0.00010481958 2.2608141e-05 -1.5952771e-05 -410.38085 0 1848700 -410.38085 -410.38085 -6.969668e-07 -1.1312553e-06 1.3439074e-07 -1.0940358e-06 -410.38085 0 1848800 -410.38085 -410.38085 -1.3653914e-07 -5.1018696e-08 -1.8773458e-07 -1.7086413e-07 -410.38085 0 1848900 -410.38085 -410.38085 -2.2247175e-09 -1.7500042e-10 -1.1698995e-08 5.1998426e-09 -410.38085 0 1848948 -410.38085 -410.38085 -7.2242721e-10 3.0215006e-09 -1.884585e-09 -3.3041973e-09 -410.38085 0 Loop time of 1.45802 on 1 procs for 1197 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.374473515 -410.380848188 -410.380848188 Force two-norm initial, final = 1.07866 5.56017e-12 Force max component initial, final = 0.995462 2.82931e-12 Final line search alpha, max atom move = 1 2.82931e-12 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2506 | 1.2506 | 1.2506 | 0.0 | 85.78 Neigh | 0.03661 | 0.03661 | 0.03661 | 0.0 | 2.51 Comm | 0.041787 | 0.041787 | 0.041787 | 0.0 | 2.87 Output | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.02 Modify | 0.0012715 | 0.0012715 | 0.0012715 | 0.0 | 0.09 Other | | 0.1274 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22824 ave 22824 max 22824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22824 Ave neighs/atom = 196.759 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 : 1848948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848948 -410.46085 -410.46085 -319.38256 -274.12329 275.25809 -959.28248 -410.46085 0 1849000 -410.4652 -410.4652 -12.945568 -5.8291686 -8.8363582 -24.171176 -410.4652 0 1849100 -410.46529 -410.46529 8.307429 8.907193 7.0202641 8.9948298 -410.46529 0 1849200 -410.46529 -410.46529 -0.2133582 1.0371096 -0.40161328 -1.2755709 -410.46529 0 1849300 -410.46529 -410.46529 -0.085418012 -0.33737168 -0.27797749 0.35909514 -410.46529 0 1849400 -410.46529 -410.46529 0.028711791 0.03066835 0.006597014 0.048870008 -410.46529 0 1849484 -410.46529 -410.46529 0.021678425 0.029864207 0.00507212 0.030098949 -410.46529 0 Loop time of 0.671522 on 1 procs for 536 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.460845633 -410.465292079 -410.465292079 Force two-norm initial, final = 0.921069 6.92495e-05 Force max component initial, final = 0.821 2.57654e-05 Final line search alpha, max atom move = 1 2.57654e-05 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55629 | 0.55629 | 0.55629 | 0.0 | 82.84 Neigh | 0.037601 | 0.037601 | 0.037601 | 0.0 | 5.60 Comm | 0.020558 | 0.020558 | 0.020558 | 0.0 | 3.06 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.01 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.09 Other | | 0.05639 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 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 : 1849484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1849484 -410.52596 -410.52596 -219.82673 -300.82569 342.01332 -700.66782 -410.52596 0 1849500 -410.52804 -410.52804 -51.632782 -48.152466 -61.400482 -45.345399 -410.52804 0 1849600 -410.5284 -410.5284 -18.790823 -9.3646347 5.5428198 -52.550653 -410.5284 0 1849700 -410.52845 -410.52845 -9.3103771 -5.6062443 2.3652436 -24.690131 -410.52845 0 1849800 -410.52847 -410.52847 -7.4079954 -5.6458029 -3.7876772 -12.790506 -410.52847 0 1849900 -410.52847 -410.52847 0.54699666 0.31048125 0.002820758 1.327688 -410.52847 0 1850000 -410.52847 -410.52847 0.58446286 0.41157498 0.23518411 1.1066295 -410.52847 0 1850100 -410.52847 -410.52847 1.155736 0.75483308 0.30793812 2.4044369 -410.52847 0 1850200 -410.52847 -410.52847 0.39061859 0.29650127 0.22030663 0.65504786 -410.52847 0 1850300 -410.52847 -410.52847 0.56707539 0.38257064 0.18920579 1.1294497 -410.52847 0 1850400 -410.52847 -410.52847 0.14414438 0.10484726 0.069490432 0.25809545 -410.52847 0 1850500 -410.52847 -410.52847 0.063553056 0.076195667 0.11272427 0.0017392298 -410.52847 0 1850537 -410.52847 -410.52847 -0.05376861 -0.049726674 -0.055066432 -0.056512724 -410.52847 0 Loop time of 1.58422 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 = -410.525956677 -410.528468248 -410.528468248 Force two-norm initial, final = 0.739393 9.84073e-05 Force max component initial, final = 0.599534 4.83645e-05 Final line search alpha, max atom move = 1 4.83645e-05 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1308 | 1.1308 | 1.1308 | 0.0 | 71.38 Neigh | 0.2782 | 0.2782 | 0.2782 | 0.0 | 17.56 Comm | 0.055376 | 0.055376 | 0.055376 | 0.0 | 3.50 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.02 Modify | 0.0012176 | 0.0012176 | 0.0012176 | 0.0 | 0.08 Other | | 0.1183 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22636 ave 22636 max 22636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22636 Ave neighs/atom = 195.138 Neighbor list builds = 496 Dangerous builds = 450 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1850537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1850537 -410.5653 -410.5653 -130.73301 -336.4324 376.23967 -432.00631 -410.5653 0 1850600 -410.5663 -410.5663 -9.4185857 -3.2640543 -0.53613654 -24.455566 -410.5663 0 1850700 -410.56633 -410.56633 2.6135934 3.5344351 2.8744757 1.4318695 -410.56633 0 1850800 -410.56633 -410.56633 -0.36804443 0.15496004 -0.53203271 -0.72706062 -410.56633 0 1850900 -410.56633 -410.56633 0.34080797 -0.1318476 0.86694978 0.28732175 -410.56633 0 1851000 -410.56633 -410.56633 0.072786452 0.14037996 0.082815472 -0.004836077 -410.56633 0 1851016 -410.56633 -410.56633 0.021978213 0.018846964 0.035184476 0.011903198 -410.56633 0 Loop time of 0.643256 on 1 procs for 479 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.565303827 -410.566331211 -410.566331211 Force two-norm initial, final = 0.57984 8.15685e-05 Force max component initial, final = 0.369591 3.00883e-05 Final line search alpha, max atom move = 1 3.00883e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52519 | 0.52519 | 0.52519 | 0.0 | 81.65 Neigh | 0.042109 | 0.042109 | 0.042109 | 0.0 | 6.55 Comm | 0.01991 | 0.01991 | 0.01991 | 0.0 | 3.10 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.09 Other | | 0.05537 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22636 ave 22636 max 22636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22636 Ave neighs/atom = 195.138 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 : 1851016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1851016 -410.57868 -410.57868 -26.711035 -350.84434 398.25125 -127.54002 -410.57868 0 1851100 -410.5789 -410.5789 3.3808816 4.3159761 3.8149482 2.0117204 -410.5789 0 1851200 -410.5789 -410.5789 1.1424169 0.38822756 2.301635 0.73738816 -410.5789 0 1851300 -410.5789 -410.5789 0.07724613 -0.12523783 0.24468483 0.11229139 -410.5789 0 1851400 -410.5789 -410.5789 0.041793926 0.02912353 0.055531793 0.040726457 -410.5789 0 1851500 -410.5789 -410.5789 0.0018085378 -0.0081119693 0.017253131 -0.0037155482 -410.5789 0 1851600 -410.5789 -410.5789 0.0012448683 0.0019495486 0.0021410465 -0.00035599018 -410.5789 0 1851700 -410.5789 -410.5789 1.0457742e-05 -2.105233e-07 2.4643876e-05 6.9398732e-06 -410.5789 0 1851758 -410.5789 -410.5789 -1.1871233e-06 9.480087e-06 -1.2013177e-05 -1.0282804e-06 -410.5789 0 Loop time of 0.875404 on 1 procs for 742 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.578682912 -410.578904768 -410.578904768 Force two-norm initial, final = 0.468793 1.3763e-08 Force max component initial, final = 0.34067 1.02725e-08 Final line search alpha, max atom move = 1 1.02725e-08 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76525 | 0.76525 | 0.76525 | 0.0 | 87.42 Neigh | 0.0079911 | 0.0079911 | 0.0079911 | 0.0 | 0.91 Comm | 0.024307 | 0.024307 | 0.024307 | 0.0 | 2.78 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.09 Other | | 0.0769 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22636 ave 22636 max 22636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22636 Ave neighs/atom = 195.138 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 : 1851758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1851758 -410.56934 -410.56934 19.898421 -435.72437 391.10929 104.31034 -410.56934 0 1851800 -410.56953 -410.56953 -4.5656477 3.256236 -6.1173084 -10.835871 -410.56953 0 1851900 -410.56953 -410.56953 -0.17755352 -0.57662304 -0.44223515 0.48619762 -410.56953 0 1852000 -410.56953 -410.56953 0.49750504 -0.19514411 0.91037439 0.77728484 -410.56953 0 1852100 -410.56953 -410.56953 -0.24895483 -0.49159439 0.05006715 -0.30533725 -410.56953 0 1852200 -410.56953 -410.56953 -0.0024673447 0.0085099565 -0.0047635123 -0.011148478 -410.56953 0 1852300 -410.56953 -410.56953 -0.00010907794 -0.00016321531 -0.00012879714 -3.5221375e-05 -410.56953 0 1852400 -410.56953 -410.56953 -1.1916194e-05 1.1577168e-05 8.8778645e-06 -5.6203613e-05 -410.56953 0 1852500 -410.56953 -410.56953 -4.0798448e-05 -2.7447562e-05 -4.0233695e-05 -5.4714086e-05 -410.56953 0 1852600 -410.56953 -410.56953 1.2492284e-08 1.4387238e-08 3.7214998e-09 1.9368115e-08 -410.56953 0 1852700 -410.56953 -410.56953 -6.2963092e-09 -7.7655846e-09 -4.1118183e-09 -7.0115247e-09 -410.56953 0 1852789 -410.56953 -410.56953 1.5952718e-09 -2.1406943e-09 5.0451824e-09 1.8813272e-09 -410.56953 0 Loop time of 1.2437 on 1 procs for 1031 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.56933678 -410.569532973 -410.569532973 Force two-norm initial, final = 0.509702 5.2991e-12 Force max component initial, final = 0.372721 4.31428e-12 Final line search alpha, max atom move = 1 4.31428e-12 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0841 | 1.0841 | 1.0841 | 0.0 | 87.17 Neigh | 0.013994 | 0.013994 | 0.013994 | 0.0 | 1.13 Comm | 0.034721 | 0.034721 | 0.034721 | 0.0 | 2.79 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.02 Modify | 0.0011628 | 0.0011628 | 0.0011628 | 0.0 | 0.09 Other | | 0.1095 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22656 ave 22656 max 22656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22656 Ave neighs/atom = 195.31 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 : 1852789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852789 -410.57355 -410.57355 -18.595687 -4.113119 -3.4661135 -48.207829 -410.57355 0 1852800 -410.57356 -410.57356 0.66499258 -0.50286476 1.9249443 0.57289818 -410.57356 0 1852900 -410.57356 -410.57356 0.045479095 0.11272841 -0.0049917674 0.028700641 -410.57356 0 1853000 -410.57356 -410.57356 0.015484966 -0.0082336913 0.042107152 0.012581437 -410.57356 0 1853100 -410.57356 -410.57356 0.00063414364 0.0008345119 0.00038807618 0.00067984285 -410.57356 0 1853200 -410.57356 -410.57356 -1.0351306e-06 1.5499087e-06 -4.4408895e-06 -2.144111e-07 -410.57356 0 1853300 -410.57356 -410.57356 -1.5598105e-08 -3.7541354e-08 6.0646877e-08 -6.9899838e-08 -410.57356 0 1853346 -410.57356 -410.57356 -4.0944797e-08 -2.5578535e-08 -6.3348398e-08 -3.3907458e-08 -410.57356 0 Loop time of 0.665081 on 1 procs for 557 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.573547113 -410.573558563 -410.573558563 Force two-norm initial, final = 0.0434449 8.1014e-11 Force max component initial, final = 0.0412379 5.41883e-11 Final line search alpha, max atom move = 1 5.41883e-11 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5823 | 0.5823 | 0.5823 | 0.0 | 87.55 Neigh | 0.0040805 | 0.0040805 | 0.0040805 | 0.0 | 0.61 Comm | 0.018467 | 0.018467 | 0.018467 | 0.0 | 2.78 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.09 Other | | 0.05953 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22660 ave 22660 max 22660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22660 Ave neighs/atom = 195.345 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 : 1853346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1853346 -410.5474 -410.5474 65.500528 -469.59955 390.16469 275.93645 -410.5474 0 1853400 -410.5479 -410.5479 -0.77499649 -0.42681282 -1.3393009 -0.5588757 -410.5479 0 1853500 -410.54791 -410.54791 1.9026467 -0.23634403 3.0264517 2.9178324 -410.54791 0 1853600 -410.54791 -410.54791 0.11667748 0.38573759 0.022739218 -0.058444364 -410.54791 0 1853700 -410.54791 -410.54791 -0.001474051 -0.0059834226 -0.0025976503 0.0041589199 -410.54791 0 1853800 -410.54791 -410.54791 -0.06780747 -0.080988729 -0.046097177 -0.076336504 -410.54791 0 1853900 -410.54791 -410.54791 -0.010439597 -0.025897513 0.002715944 -0.0081372226 -410.54791 0 1854000 -410.54791 -410.54791 -0.02623928 -0.022561782 -0.03970465 -0.016451407 -410.54791 0 1854100 -410.54791 -410.54791 -0.0028964127 0.0062354578 -0.0089163854 -0.0060083104 -410.54791 0 1854172 -410.54791 -410.54791 -0.00014506272 -9.0351771e-05 -0.00032376403 -2.1072364e-05 -410.54791 0 Loop time of 0.99903 on 1 procs for 826 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.547402502 -410.547912109 -410.547912109 Force two-norm initial, final = 0.577883 2.89465e-07 Force max component initial, final = 0.401699 2.76878e-07 Final line search alpha, max atom move = 1 2.76878e-07 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86024 | 0.86024 | 0.86024 | 0.0 | 86.11 Neigh | 0.023018 | 0.023018 | 0.023018 | 0.0 | 2.30 Comm | 0.028262 | 0.028262 | 0.028262 | 0.0 | 2.83 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.03 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.09 Other | | 0.08638 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22908 ave 22908 max 22908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22908 Ave neighs/atom = 197.483 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 : 1854172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854172 -410.51104 -410.51104 127.84646 -410.33569 382.14935 411.72571 -410.51104 0 1854200 -410.51184 -410.51184 6.5061948 -17.799842 43.887493 -6.5690659 -410.51184 0 1854300 -410.5119 -410.5119 1.7030535 3.8799055 -2.8210835 4.0503386 -410.5119 0 1854400 -410.5119 -410.5119 0.24867777 0.46989571 0.2551962 0.020941388 -410.5119 0 1854500 -410.5119 -410.5119 0.017159604 -0.011253212 0.027858489 0.034873536 -410.5119 0 1854600 -410.5119 -410.5119 4.1175252e-05 -0.00035531172 0.00044113845 3.7699025e-05 -410.5119 0 1854700 -410.5119 -410.5119 4.7548721e-07 4.6010237e-07 1.6356697e-07 8.0279229e-07 -410.5119 0 1854795 -410.5119 -410.5119 -5.0525731e-10 -1.7049737e-08 1.2659085e-08 2.8748806e-09 -410.5119 0 Loop time of 0.745182 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 = -410.511036976 -410.511898136 -410.511898136 Force two-norm initial, final = 0.604187 2.05888e-11 Force max component initial, final = 0.35221 1.45919e-11 Final line search alpha, max atom move = 1 1.45919e-11 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64069 | 0.64069 | 0.64069 | 0.0 | 85.98 Neigh | 0.018544 | 0.018544 | 0.018544 | 0.0 | 2.49 Comm | 0.021223 | 0.021223 | 0.021223 | 0.0 | 2.85 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.08 Other | | 0.06398 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22908 ave 22908 max 22908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22908 Ave neighs/atom = 197.483 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1854795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854795 -410.47102 -410.47102 165.87614 -327.26825 357.88231 467.01434 -410.47102 0 1854800 -410.47169 -410.47169 -105.98085 141.55735 -299.20553 -160.29435 -410.47169 0 1854900 -410.47198 -410.47198 -2.1059823 -0.14919014 0.96659701 -7.1353539 -410.47198 0 1855000 -410.47199 -410.47199 -0.10171938 -0.14230769 -0.15840037 -0.0044500829 -410.47199 0 1855100 -410.47199 -410.47199 -0.35247886 -0.0033208843 -1.1548122 0.10069655 -410.47199 0 1855200 -410.47199 -410.47199 0.082004532 0.011174539 0.14267752 0.092161536 -410.47199 0 1855300 -410.47199 -410.47199 -0.00052837673 -0.0050570528 0.0062400728 -0.0027681502 -410.47199 0 1855400 -410.47199 -410.47199 0.0034204956 0.0052570669 0.0031218813 0.0018825387 -410.47199 0 1855500 -410.47199 -410.47199 -0.00068269846 -0.00052055413 -0.00071061524 -0.000816926 -410.47199 0 1855600 -410.47199 -410.47199 5.2502271e-06 3.4116846e-06 6.7335462e-06 5.6054505e-06 -410.47199 0 1855700 -410.47199 -410.47199 5.1242581e-10 -9.0690764e-10 1.9691856e-09 4.7499949e-10 -410.47199 0 1855800 -410.47199 -410.47199 3.8732601e-09 6.097735e-09 7.8816245e-09 -2.3595792e-09 -410.47199 0 1855885 -410.47199 -410.47199 5.681947e-10 1.7335244e-09 9.489584e-10 -9.7789868e-10 -410.47199 0 Loop time of 1.30463 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 = -410.471015816 -410.471985314 -410.471985314 Force two-norm initial, final = 0.587424 2.19916e-12 Force max component initial, final = 0.399543 1.48368e-12 Final line search alpha, max atom move = 1 1.48368e-12 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1318 | 1.1318 | 1.1318 | 0.0 | 86.75 Neigh | 0.020863 | 0.020863 | 0.020863 | 0.0 | 1.60 Comm | 0.036376 | 0.036376 | 0.036376 | 0.0 | 2.79 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.02 Modify | 0.0011353 | 0.0011353 | 0.0011353 | 0.0 | 0.09 Other | | 0.1142 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22908 ave 22908 max 22908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22908 Ave neighs/atom = 197.483 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 : 1855885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1855885 -410.43264 -410.43264 183.70402 -226.75902 323.71941 454.15166 -410.43264 0 1855900 -410.43337 -410.43337 -56.313982 -96.37611 17.103223 -89.669059 -410.43337 0 1856000 -410.4335 -410.4335 -0.33555223 0.077079001 -0.13511003 -0.94862566 -410.4335 0 1856100 -410.4335 -410.4335 -0.3006926 -0.023360628 -0.5150836 -0.36363356 -410.4335 0 1856200 -410.4335 -410.4335 -0.033984488 0.064257266 -0.045263228 -0.1209475 -410.4335 0 1856300 -410.4335 -410.4335 -0.0065223327 -0.007110898 -0.0049446448 -0.0075114553 -410.4335 0 1856400 -410.4335 -410.4335 0.00098755549 0.0058884585 -0.0057935546 0.0028677626 -410.4335 0 1856491 -410.4335 -410.4335 2.5989906e-05 4.631208e-05 4.1669404e-06 2.7490699e-05 -410.4335 0 Loop time of 0.750203 on 1 procs for 606 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.432640226 -410.433500798 -410.433500798 Force two-norm initial, final = 0.526773 4.79553e-08 Force max component initial, final = 0.388581 3.9639e-08 Final line search alpha, max atom move = 1 3.9639e-08 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65 | 0.65 | 0.65 | 0.0 | 86.64 Neigh | 0.012801 | 0.012801 | 0.012801 | 0.0 | 1.71 Comm | 0.020916 | 0.020916 | 0.020916 | 0.0 | 2.79 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.08 Other | | 0.06574 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22908 ave 22908 max 22908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22908 Ave neighs/atom = 197.483 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 : 1856491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1856491 -410.39991 -410.39991 195.53811 -113.30236 284.49458 415.42211 -410.39991 0 1856500 -410.40037 -410.40037 -40.003216 -72.736849 35.476407 -82.749205 -410.40037 0 1856600 -410.40056 -410.40056 11.791536 15.850974 9.334358 10.189276 -410.40056 0 1856700 -410.40056 -410.40056 0.44366777 0.55553704 0.46279762 0.31266865 -410.40056 0 1856800 -410.40056 -410.40056 0.59952269 0.92522277 0.41664856 0.45669672 -410.40056 0 1856900 -410.40056 -410.40056 0.34569746 0.10827152 0.26157506 0.66724581 -410.40056 0 1857000 -410.40056 -410.40056 -0.016666209 0.012684724 -0.049181543 -0.013501808 -410.40056 0 1857100 -410.40056 -410.40056 -0.0087882377 -0.014784166 -0.0054696313 -0.0061109162 -410.40056 0 1857184 -410.40056 -410.40056 -0.0045897945 -0.0043539234 0.012157517 -0.021572977 -410.40056 0 Loop time of 0.873354 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 = -410.399905913 -410.400557404 -410.400557404 Force two-norm initial, final = 0.451535 2.27707e-05 Force max component initial, final = 0.355487 1.84602e-05 Final line search alpha, max atom move = 1 1.84602e-05 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74972 | 0.74972 | 0.74972 | 0.0 | 85.84 Neigh | 0.022112 | 0.022112 | 0.022112 | 0.0 | 2.53 Comm | 0.024739 | 0.024739 | 0.024739 | 0.0 | 2.83 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.09 Other | | 0.07588 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22868 ave 22868 max 22868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22868 Ave neighs/atom = 197.138 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 : 1857184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1857184 -410.37567 -410.37567 201.64566 9.9479595 243.97206 351.01695 -410.37567 0 1857200 -410.37601 -410.37601 51.952559 42.134625 98.076158 15.646894 -410.37601 0 1857300 -410.37607 -410.37607 0.50023698 0.70398141 2.7596378 -1.9629082 -410.37607 0 1857400 -410.37607 -410.37607 -0.22574234 0.046581908 -0.33875717 -0.38505175 -410.37607 0 1857500 -410.37607 -410.37607 -0.10902554 -0.12685193 -0.067297504 -0.13292718 -410.37607 0 1857600 -410.37607 -410.37607 -0.019276309 -0.014566743 -0.016652354 -0.026609829 -410.37607 0 1857700 -410.37607 -410.37607 0.00023977067 -0.0032032835 -0.0015968762 0.0055194717 -410.37607 0 1857785 -410.37607 -410.37607 2.8290778e-05 -2.701373e-05 9.6952233e-05 1.4933831e-05 -410.37607 0 Loop time of 0.764269 on 1 procs for 601 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.375667294 -410.376071862 -410.376071862 Force two-norm initial, final = 0.37272 1.18458e-07 Force max component initial, final = 0.300415 8.29818e-08 Final line search alpha, max atom move = 1 8.29818e-08 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64989 | 0.64989 | 0.64989 | 0.0 | 85.03 Neigh | 0.026158 | 0.026158 | 0.026158 | 0.0 | 3.42 Comm | 0.021861 | 0.021861 | 0.021861 | 0.0 | 2.86 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.09 Other | | 0.06553 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22884 ave 22884 max 22884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22884 Ave neighs/atom = 197.276 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1857785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1857785 -410.36228 -410.36228 152.81154 59.308558 143.90113 255.22495 -410.36228 0 1857800 -410.36241 -410.36241 -16.331831 -40.884603 28.715094 -36.825985 -410.36241 0 1857900 -410.36245 -410.36245 -0.50019032 -1.2954649 -0.69569414 0.49058813 -410.36245 0 1858000 -410.36245 -410.36245 -0.11969652 -0.060592373 -0.22851178 -0.069985421 -410.36245 0 1858100 -410.36245 -410.36245 -0.014413976 -0.0014554361 -0.044801901 0.0030154083 -410.36245 0 1858200 -410.36245 -410.36245 3.2525373e-05 -4.8648704e-05 1.8062196e-06 0.0001444186 -410.36245 0 1858300 -410.36245 -410.36245 -3.6054868e-06 -5.5545953e-05 -0.00014187531 0.00018660481 -410.36245 0 1858324 -410.36245 -410.36245 1.2188482e-07 1.9971703e-06 8.0627401e-07 -2.4377899e-06 -410.36245 0 Loop time of 0.697334 on 1 procs for 539 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.362280863 -410.362446929 -410.362446929 Force two-norm initial, final = 0.258944 1.13371e-08 Force max component initial, final = 0.218464 2.94344e-09 Final line search alpha, max atom move = 1 2.94344e-09 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60312 | 0.60312 | 0.60312 | 0.0 | 86.49 Neigh | 0.012423 | 0.012423 | 0.012423 | 0.0 | 1.78 Comm | 0.019632 | 0.019632 | 0.019632 | 0.0 | 2.82 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.09 Other | | 0.0614 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22868 ave 22868 max 22868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22868 Ave neighs/atom = 197.138 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 : 1858324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1858324 -410.36188 -410.36188 134.65845 160.05834 76.390482 167.52653 -410.36188 0 1858400 -410.36194 -410.36194 4.0266022 0.038779786 16.763111 -4.7220842 -410.36194 0 1858500 -410.36194 -410.36194 0.39181279 0.95983296 0.15159878 0.064006644 -410.36194 0 1858600 -410.36194 -410.36194 0.43814595 0.83450103 0.0849203 0.39501652 -410.36194 0 1858700 -410.36194 -410.36194 0.19951857 -0.16044804 0.70756222 0.05144154 -410.36194 0 1858800 -410.36194 -410.36194 -0.15146563 -0.36601952 0.079587689 -0.16796507 -410.36194 0 1858900 -410.36194 -410.36194 -0.002550964 0.0030217301 -0.0098478453 -0.00082677696 -410.36194 0 1859000 -410.36194 -410.36194 -0.0070155465 -0.011274694 -0.0027367249 -0.0070352205 -410.36194 0 1859100 -410.36194 -410.36194 6.4461218e-06 0.00048736402 -3.3570292e-05 -0.00043445536 -410.36194 0 1859200 -410.36194 -410.36194 1.0704422e-08 6.6604766e-08 -9.1751894e-08 5.7260395e-08 -410.36194 0 1859219 -410.36194 -410.36194 -5.2280543e-09 -8.6307098e-09 -4.178294e-09 -2.8751592e-09 -410.36194 0 Loop time of 1.12292 on 1 procs for 895 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.361883696 -410.361937311 -410.361937311 Force two-norm initial, final = 0.209546 1.10633e-11 Force max component initial, final = 0.143413 7.38861e-12 Final line search alpha, max atom move = 1 7.38861e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98032 | 0.98032 | 0.98032 | 0.0 | 87.30 Neigh | 0.011517 | 0.011517 | 0.011517 | 0.0 | 1.03 Comm | 0.031118 | 0.031118 | 0.031118 | 0.0 | 2.77 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.09 Other | | 0.09876 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22876 ave 22876 max 22876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22876 Ave neighs/atom = 197.207 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 : 1859219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1859219 -410.37365 -410.37365 78.482268 200.38121 -26.021021 61.08662 -410.37365 0 1859300 -410.37371 -410.37371 1.5340063 -1.2992749 3.3808702 2.5204237 -410.37371 0 1859400 -410.37371 -410.37371 0.047316682 0.71235871 -0.3153466 -0.25506206 -410.37371 0 1859500 -410.37371 -410.37371 -0.043163504 0.036411399 -0.13080567 -0.035096244 -410.37371 0 1859600 -410.37371 -410.37371 -5.8582137e-05 -0.00032610395 0.0014960377 -0.0013456801 -410.37371 0 1859664 -410.37371 -410.37371 8.3047438e-07 -7.610298e-06 3.4312134e-06 6.6705077e-06 -410.37371 0 Loop time of 0.541919 on 1 procs for 445 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.373650701 -410.373708943 -410.373708943 Force two-norm initial, final = 0.183728 4.14976e-08 Force max component initial, final = 0.171556 8.34006e-09 Final line search alpha, max atom move = 1 8.34006e-09 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47441 | 0.47441 | 0.47441 | 0.0 | 87.54 Neigh | 0.0054371 | 0.0054371 | 0.0054371 | 0.0 | 1.00 Comm | 0.014903 | 0.014903 | 0.014903 | 0.0 | 2.75 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.09 Other | | 0.04656 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22892 ave 22892 max 22892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22892 Ave neighs/atom = 197.345 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 : 1859664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1859664 -410.39431 -410.39431 8.4054252 225.50778 -107.98177 -92.309735 -410.39431 0 1859700 -410.39452 -410.39452 1.7088236 2.3317765 1.9287522 0.86594201 -410.39452 0 1859800 -410.39452 -410.39452 -1.177925 0.14220947 -2.662831 -1.0131535 -410.39452 0 1859900 -410.39452 -410.39452 0.13138995 0.25870717 0.12276366 0.012699007 -410.39452 0 1860000 -410.39452 -410.39452 0.200146 0.22610921 0.23495763 0.13937118 -410.39452 0 1860100 -410.39452 -410.39452 -0.0056967701 -0.004711639 -0.007074246 -0.0053044253 -410.39452 0 1860106 -410.39452 -410.39452 0.00040585353 -0.013396662 0.017316438 -0.0027022151 -410.39452 0 Loop time of 0.528845 on 1 procs for 442 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 = -410.394308608 -410.394523802 -410.394523802 Force two-norm initial, final = 0.23626 1.94729e-05 Force max component initial, final = 0.193079 1.48278e-05 Final line search alpha, max atom move = 1 1.48278e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46218 | 0.46218 | 0.46218 | 0.0 | 87.39 Neigh | 0.0066314 | 0.0066314 | 0.0066314 | 0.0 | 1.25 Comm | 0.014322 | 0.014322 | 0.014322 | 0.0 | 2.71 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.09 Other | | 0.04514 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22916 ave 22916 max 22916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22916 Ave neighs/atom = 197.552 Neighbor list builds = 14 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1860106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1860106 -410.42072 -410.42072 -95.886825 225.03535 -221.94076 -290.75507 -410.42072 0 1860200 -410.42125 -410.42125 1.1118989 0.174014 8.6056507 -5.4439681 -410.42125 0 1860300 -410.42125 -410.42125 0.0056102788 0.011626764 0.03840605 -0.033201978 -410.42125 0 1860400 -410.42125 -410.42125 -0.083550265 -0.053013259 -0.010336537 -0.187301 -410.42125 0 1860500 -410.42125 -410.42125 -0.0075614174 -0.018694815 -0.003320266 -0.00066917096 -410.42125 0 1860600 -410.42125 -410.42125 -0.0046822208 -0.0067834653 -0.005703726 -0.0015594711 -410.42125 0 1860700 -410.42125 -410.42125 -0.007610831 -0.0045603205 -0.0027419205 -0.015530252 -410.42125 0 1860800 -410.42125 -410.42125 -0.0032960696 -0.00065184841 -0.0015949786 -0.0076413817 -410.42125 0 1860900 -410.42125 -410.42125 -0.00012277299 4.3058463e-05 0.000433083 -0.00084446042 -410.42125 0 1861000 -410.42125 -410.42125 -7.8392856e-06 -2.7032324e-05 -1.1286278e-05 1.4800745e-05 -410.42125 0 1861100 -410.42125 -410.42125 -3.3760636e-07 2.130828e-06 -9.9278656e-08 -3.0443684e-06 -410.42125 0 1861141 -410.42125 -410.42125 1.9775714e-09 -4.1444137e-09 3.7006769e-09 6.3764511e-09 -410.42125 0 Loop time of 1.25234 on 1 procs for 1035 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.420723216 -410.421253305 -410.421253305 Force two-norm initial, final = 0.377912 1.99114e-11 Force max component initial, final = 0.248945 5.45985e-12 Final line search alpha, max atom move = 1 5.45985e-12 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0925 | 1.0925 | 1.0925 | 0.0 | 87.24 Neigh | 0.016039 | 0.016039 | 0.016039 | 0.0 | 1.28 Comm | 0.034684 | 0.034684 | 0.034684 | 0.0 | 2.77 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.0011475 | 0.0011475 | 0.0011475 | 0.0 | 0.09 Other | | 0.1077 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22908 ave 22908 max 22908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22908 Ave neighs/atom = 197.483 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 : 1861141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1861141 -410.45014 -410.45014 -124.24574 294.43184 -301.02024 -366.14884 -410.45014 0 1861200 -410.45088 -410.45088 -12.15863 -14.551093 23.883195 -45.807992 -410.45088 0 1861300 -410.4509 -410.4509 -0.13495292 0.21572914 -0.34289798 -0.27768993 -410.4509 0 1861400 -410.4509 -410.4509 -0.22767559 0.1669467 -0.15457039 -0.69540307 -410.4509 0 1861500 -410.4509 -410.4509 -0.34712811 -0.25971109 -0.41778202 -0.36389123 -410.4509 0 1861600 -410.4509 -410.4509 0.097696622 -0.074950055 -0.10191236 0.46995228 -410.4509 0 1861700 -410.4509 -410.4509 0.053230813 -0.0074025901 0.071863636 0.095231394 -410.4509 0 1861800 -410.4509 -410.4509 0.080002761 0.029077402 0.075574194 0.13535669 -410.4509 0 1861900 -410.4509 -410.4509 0.027166121 0.053173642 0.011322502 0.017002221 -410.4509 0 1862000 -410.4509 -410.4509 -0.0097194479 -0.0084083901 -0.011588819 -0.0091611351 -410.4509 0 1862100 -410.4509 -410.4509 9.9375089e-06 8.6256327e-06 1.1812456e-05 9.3744376e-06 -410.4509 0 1862139 -410.4509 -410.4509 4.3804949e-07 -1.9603921e-06 1.4893391e-06 1.7852015e-06 -410.4509 0 Loop time of 1.27967 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 = -410.450140414 -410.450895674 -410.450895674 Force two-norm initial, final = 0.488058 2.61308e-09 Force max component initial, final = 0.313475 1.67776e-09 Final line search alpha, max atom move = 1 1.67776e-09 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1079 | 1.1079 | 1.1079 | 0.0 | 86.58 Neigh | 0.023521 | 0.023521 | 0.023521 | 0.0 | 1.84 Comm | 0.035529 | 0.035529 | 0.035529 | 0.0 | 2.78 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.02 Modify | 0.0011344 | 0.0011344 | 0.0011344 | 0.0 | 0.09 Other | | 0.1113 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22904 ave 22904 max 22904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22904 Ave neighs/atom = 197.448 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1862139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1862139 -410.47939 -410.47939 -136.17071 315.3469 -329.39259 -394.46645 -410.47939 0 1862200 -410.48018 -410.48018 19.253264 24.80178 4.0739019 28.884109 -410.48018 0 1862300 -410.48021 -410.48021 1.4553007 2.1487314 1.618263 0.59890783 -410.48021 0 1862400 -410.48021 -410.48021 0.16211347 0.66102571 -0.011714187 -0.16297111 -410.48021 0 1862500 -410.48021 -410.48021 -0.00019442768 -0.029394358 -0.10367318 0.13248425 -410.48021 0 1862600 -410.48021 -410.48021 -0.010915347 0.077543648 -0.16994346 0.059653769 -410.48021 0 1862700 -410.48021 -410.48021 -0.00053874953 -0.00088361272 0.0022215515 -0.0029541873 -410.48021 0 1862735 -410.48021 -410.48021 0.00055823043 0.00070786673 0.0013277521 -0.00036092755 -410.48021 0 Loop time of 0.780597 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 = -410.479392012 -410.480210409 -410.480210409 Force two-norm initial, final = 0.525859 1.37129e-06 Force max component initial, final = 0.337686 1.13676e-06 Final line search alpha, max atom move = 1 1.13676e-06 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65181 | 0.65181 | 0.65181 | 0.0 | 83.50 Neigh | 0.040153 | 0.040153 | 0.040153 | 0.0 | 5.14 Comm | 0.023017 | 0.023017 | 0.023017 | 0.0 | 2.95 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.09 Other | | 0.06481 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22928 ave 22928 max 22928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22928 Ave neighs/atom = 197.655 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 : 1862735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1862735 -410.50405 -410.50405 -114.0836 339.4945 -336.32464 -345.42064 -410.50405 0 1862800 -410.50467 -410.50467 1.3245989 0.59719147 -0.72068271 4.097288 -410.50467 0 1862900 -410.50468 -410.50468 0.87558405 -0.61413728 2.9291962 0.31169318 -410.50468 0 1863000 -410.50468 -410.50468 0.0097408516 0.018354535 -0.011030691 0.021898711 -410.50468 0 1863100 -410.50468 -410.50468 0.032820589 0.051984456 0.097929118 -0.051451807 -410.50468 0 1863200 -410.50468 -410.50468 0.00039968371 -0.00018511371 0.00044372245 0.0009404424 -410.50468 0 1863234 -410.50468 -410.50468 0.00040310583 -0.00046291102 0.00053512579 0.0011371027 -410.50468 0 Loop time of 0.660118 on 1 procs for 499 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.504049542 -410.504678337 -410.504678337 Force two-norm initial, final = 0.511697 1.15014e-06 Force max component initial, final = 0.295669 9.734e-07 Final line search alpha, max atom move = 1 9.734e-07 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55791 | 0.55791 | 0.55791 | 0.0 | 84.52 Neigh | 0.025443 | 0.025443 | 0.025443 | 0.0 | 3.85 Comm | 0.018958 | 0.018958 | 0.018958 | 0.0 | 2.87 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.09 Other | | 0.05708 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22732 ave 22732 max 22732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22732 Ave neighs/atom = 195.966 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 : 1863234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1863234 -410.51827 -410.51827 -42.5573 388.5177 -329.95887 -186.23073 -410.51827 0 1863300 -410.51854 -410.51854 -3.7669888 -4.9525065 9.9229177 -16.271378 -410.51854 0 1863400 -410.51854 -410.51854 -0.022908008 0.31107604 -0.053491486 -0.32630857 -410.51854 0 1863500 -410.51854 -410.51854 0.16161842 -0.37191639 0.65977229 0.19699935 -410.51854 0 1863600 -410.51854 -410.51854 0.22723634 0.27509732 0.21413165 0.19248005 -410.51854 0 1863700 -410.51854 -410.51854 0.0018242149 0.0051773228 0.0011373529 -0.00084203104 -410.51854 0 1863731 -410.51854 -410.51854 -0.0042860583 -0.0032775936 -0.0039979187 -0.0055826626 -410.51854 0 Loop time of 0.606994 on 1 procs for 497 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.518267815 -410.51854109 -410.51854109 Force two-norm initial, final = 0.466905 7.09084e-06 Force max component initial, final = 0.332529 4.77846e-06 Final line search alpha, max atom move = 1 4.77846e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52003 | 0.52003 | 0.52003 | 0.0 | 85.67 Neigh | 0.017458 | 0.017458 | 0.017458 | 0.0 | 2.88 Comm | 0.017146 | 0.017146 | 0.017146 | 0.0 | 2.82 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.09 Other | | 0.05168 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22653 ave 22653 max 22653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22653 Ave neighs/atom = 195.284 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 : 1863731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1863731 -410.51618 -410.51618 18.675741 341.57471 -321.77488 36.2274 -410.51618 0 1863800 -410.51629 -410.51629 -0.42682793 -6.9923872 0.44826007 5.2636433 -410.51629 0 1863900 -410.51629 -410.51629 0.96086031 1.222408 0.86445868 0.7957142 -410.51629 0 1864000 -410.51629 -410.51629 0.33894631 0.40327718 0.10319912 0.51036262 -410.51629 0 1864100 -410.51629 -410.51629 0.043394901 0.025675857 0.063968716 0.040540131 -410.51629 0 1864200 -410.51629 -410.51629 0.00020763505 -0.0015106649 0.0021235017 1.006829e-05 -410.51629 0 1864300 -410.51629 -410.51629 0.00023829704 0.00040991412 0.00037826913 -7.329212e-05 -410.51629 0 1864400 -410.51629 -410.51629 2.1808775e-05 6.9862029e-05 2.1936447e-05 -2.6372149e-05 -410.51629 0 1864500 -410.51629 -410.51629 -1.3723872e-07 -5.0054224e-07 1.9657733e-07 -1.0775124e-07 -410.51629 0 1864590 -410.51629 -410.51629 -1.1766975e-09 5.282709e-11 -1.6886751e-09 -1.8942443e-09 -410.51629 0 Loop time of 1.00032 on 1 procs for 859 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.516179588 -410.516294626 -410.516294626 Force two-norm initial, final = 0.403345 4.02187e-12 Force max component initial, final = 0.292341 1.62121e-12 Final line search alpha, max atom move = 1 1.62121e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88208 | 0.88208 | 0.88208 | 0.0 | 88.18 Neigh | 0.0033193 | 0.0033193 | 0.0033193 | 0.0 | 0.33 Comm | 0.026998 | 0.026998 | 0.026998 | 0.0 | 2.70 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.09 Other | | 0.0869 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22652 ave 22652 max 22652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22652 Ave neighs/atom = 195.276 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1864590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1864590 -410.4934 -410.4934 92.151498 329.50455 -364.91107 311.86101 -410.4934 0 1864600 -410.49387 -410.49387 43.011549 48.461327 177.43714 -96.863822 -410.49387 0 1864700 -410.49397 -410.49397 -1.5114642 -0.41815562 -1.871063 -2.2451741 -410.49397 0 1864800 -410.49397 -410.49397 -0.77797893 -0.28823456 -0.96294545 -1.0827568 -410.49397 0 1864900 -410.49397 -410.49397 -0.53574215 -0.64696063 -0.61697113 -0.34329469 -410.49397 0 1865000 -410.49397 -410.49397 0.058883665 0.0791319 0.300667 -0.2031479 -410.49397 0 1865100 -410.49397 -410.49397 0.044889047 0.092368702 -0.026377003 0.068675442 -410.49397 0 1865200 -410.49397 -410.49397 0.0017401355 0.0011051483 0.0027316165 0.0013836416 -410.49397 0 1865300 -410.49397 -410.49397 4.1893373e-06 2.0041804e-05 -1.1279049e-05 3.8052573e-06 -410.49397 0 1865400 -410.49397 -410.49397 -1.4584372e-08 3.0047696e-08 6.6151224e-10 -7.4462324e-08 -410.49397 0 1865500 -410.49397 -410.49397 9.1478392e-10 1.7655268e-09 -4.3476363e-09 5.3264613e-09 -410.49397 0 1865545 -410.49397 -410.49397 -4.4912552e-09 -1.4605612e-08 -4.2828941e-09 5.4147403e-09 -410.49397 0 Loop time of 1.20321 on 1 procs for 955 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.493404569 -410.493974853 -410.493974853 Force two-norm initial, final = 0.505076 1.42591e-11 Force max component initial, final = 0.312317 1.24984e-11 Final line search alpha, max atom move = 1 1.24984e-11 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0407 | 1.0407 | 1.0407 | 0.0 | 86.49 Neigh | 0.023319 | 0.023319 | 0.023319 | 0.0 | 1.94 Comm | 0.033577 | 0.033577 | 0.033577 | 0.0 | 2.79 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.02 Modify | 0.0010905 | 0.0010905 | 0.0010905 | 0.0 | 0.09 Other | | 0.1043 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22660 ave 22660 max 22660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22660 Ave neighs/atom = 195.345 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 : 1865545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1865545 -410.44801 -410.44801 194.85807 308.00849 -326.9206 603.48632 -410.44801 0 1865600 -410.44969 -410.44969 -39.40751 -21.994466 -10.201818 -86.026247 -410.44969 0 1865700 -410.44978 -410.44978 -9.1004737 -6.4538068 2.9208432 -23.768457 -410.44978 0 1865800 -410.4498 -410.4498 -8.079513 -5.6126293 -1.7837027 -16.842207 -410.4498 0 1865900 -410.4498 -410.4498 -1.4138593 -0.98888076 -0.44211145 -2.8105857 -410.4498 0 1866000 -410.4498 -410.4498 -0.78515809 -0.53230312 -0.16828357 -1.6548876 -410.4498 0 1866100 -410.4498 -410.4498 -0.38661159 -0.25747322 -0.061995804 -0.84036574 -410.4498 0 1866200 -410.4498 -410.4498 -1.1824632 -0.79543383 -0.2097738 -2.5421819 -410.4498 0 1866300 -410.4498 -410.4498 0.50048103 0.33674288 0.091654005 1.0730462 -410.4498 0 1866400 -410.4498 -410.4498 0.073073272 0.058687668 0.044506072 0.11602608 -410.4498 0 1866500 -410.4498 -410.4498 -0.0089638305 -0.0140668 -0.0014146987 -0.011409993 -410.4498 0 1866600 -410.4498 -410.4498 -0.02117448 -0.012629442 -0.051454887 0.00056088932 -410.4498 0 1866700 -410.4498 -410.4498 0.0022568335 0.0020961099 0.0020195461 0.0026548446 -410.4498 0 1866800 -410.4498 -410.4498 -0.00010747553 -9.3881518e-05 0.00044647793 -0.000675023 -410.4498 0 1866900 -410.4498 -410.4498 -8.7730293e-05 -0.00015488643 -0.00010066471 -7.6397342e-06 -410.4498 0 1867000 -410.4498 -410.4498 -1.7304073e-07 2.8072283e-07 2.5785114e-06 -3.3783565e-06 -410.4498 0 1867013 -410.4498 -410.4498 -6.5345764e-08 8.9327673e-08 -2.1662479e-07 -6.8740177e-08 -410.4498 0 Loop time of 2.08325 on 1 procs for 1468 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.448012167 -410.449804481 -410.449804481 Force two-norm initial, final = 0.663482 7.39136e-10 Force max component initial, final = 0.516534 1.8549e-10 Final line search alpha, max atom move = 1 1.8549e-10 Iterations, force evaluations = 1468 2936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5895 | 1.5895 | 1.5895 | 0.0 | 76.30 Neigh | 0.26426 | 0.26426 | 0.26426 | 0.0 | 12.68 Comm | 0.067652 | 0.067652 | 0.067652 | 0.0 | 3.25 Output | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.02 Modify | 0.0016606 | 0.0016606 | 0.0016606 | 0.0 | 0.08 Other | | 0.1599 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22676 ave 22676 max 22676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22676 Ave neighs/atom = 195.483 Neighbor list builds = 482 Dangerous builds = 446 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1867013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867013 -410.38158 -410.38158 274.00649 227.50949 -260.05802 854.56801 -410.38158 0 1867100 -410.38509 -410.38509 1.2290115 -4.1207665 4.2793106 3.5284904 -410.38509 0 1867200 -410.3851 -410.3851 0.78305462 -2.4769708 -0.60388824 5.4300229 -410.3851 0 1867300 -410.3851 -410.3851 -0.054114665 -0.46477263 -0.29619095 0.59861958 -410.3851 0 1867400 -410.3851 -410.3851 -0.087889605 -0.19876441 0.010713396 -0.075617799 -410.3851 0 1867500 -410.3851 -410.3851 0.0086586181 0.038693403 -0.032140697 0.019423149 -410.3851 0 1867600 -410.3851 -410.3851 0.0051047384 0.023555873 0.0044664148 -0.012708073 -410.3851 0 1867636 -410.3851 -410.3851 0.0013288386 0.016868106 -0.0035070385 -0.009374552 -410.3851 0 Loop time of 0.784512 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 = -410.381576706 -410.385104221 -410.385104221 Force two-norm initial, final = 0.822804 1.77285e-05 Force max component initial, final = 0.731559 1.44427e-05 Final line search alpha, max atom move = 1 1.44427e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67084 | 0.67084 | 0.67084 | 0.0 | 85.51 Neigh | 0.024153 | 0.024153 | 0.024153 | 0.0 | 3.08 Comm | 0.022108 | 0.022108 | 0.022108 | 0.0 | 2.82 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.09 Other | | 0.0666 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 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 : 1867636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867636 -410.29861 -410.29861 315.14714 139.87252 -225.48066 1031.0496 -410.29861 0 1867700 -410.30363 -410.30363 -25.127054 -17.954346 -19.904762 -37.522052 -410.30363 0 1867800 -410.30379 -410.30379 -6.3212114 1.6489967 2.7832841 -23.395915 -410.30379 0 1867900 -410.3038 -410.3038 -3.4075128 -0.89021883 -1.052881 -8.2794386 -410.3038 0 1868000 -410.30381 -410.30381 -1.7845563 -3.5460462 -1.4657898 -0.34183283 -410.30381 0 1868100 -410.30381 -410.30381 -0.5410772 -0.43592028 -0.90411767 -0.28319365 -410.30381 0 1868200 -410.30381 -410.30381 -0.38274829 -0.52045667 -0.30081341 -0.32697478 -410.30381 0 1868300 -410.30381 -410.30381 -0.18948373 -0.23922332 -0.080007897 -0.24921999 -410.30381 0 1868400 -410.30381 -410.30381 -0.41341234 -0.47717015 -0.63324869 -0.12981818 -410.30381 0 1868500 -410.30381 -410.30381 0.035575669 0.016043828 0.076469281 0.014213899 -410.30381 0 1868600 -410.30381 -410.30381 0.0090451439 0.018790858 -0.0003254856 0.0086700596 -410.30381 0 1868700 -410.30381 -410.30381 0.0080350746 0.0079707947 0.007886487 0.0082479423 -410.30381 0 1868800 -410.30381 -410.30381 -0.0014197237 -0.0015557073 -0.00080592438 -0.0018975394 -410.30381 0 1868900 -410.30381 -410.30381 -0.00051895162 -2.7556208e-05 -0.0010736641 -0.00045563451 -410.30381 0 1869000 -410.30381 -410.30381 -0.00027926831 -0.0011148846 0.00037879685 -0.00010171715 -410.30381 0 1869100 -410.30381 -410.30381 2.0017382e-07 1.0746173e-06 -7.903759e-07 3.1628007e-07 -410.30381 0 1869200 -410.30381 -410.30381 -3.0739011e-09 -7.3094014e-09 1.4094133e-10 -2.0532431e-09 -410.30381 0 1869300 -410.30381 -410.30381 -8.7187177e-09 -2.6157765e-09 -1.3640862e-08 -9.8995142e-09 -410.30381 0 Loop time of 2.2154 on 1 procs for 1664 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.298613049 -410.303806091 -410.303806091 Force two-norm initial, final = 0.956801 1.46601e-11 Force max component initial, final = 0.882827 1.16846e-11 Final line search alpha, max atom move = 1 1.16846e-11 Iterations, force evaluations = 1664 3328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7856 | 1.7856 | 1.7856 | 0.0 | 80.60 Neigh | 0.18158 | 0.18158 | 0.18158 | 0.0 | 8.20 Comm | 0.067657 | 0.067657 | 0.067657 | 0.0 | 3.05 Output | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.02 Modify | 0.0018017 | 0.0018017 | 0.0018017 | 0.0 | 0.08 Other | | 0.1784 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 Neighbor list builds = 324 Dangerous builds = 259 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1869300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1869300 -410.20498 -410.20498 334.9231 89.013688 -224.33933 1140.095 -410.20498 0 1869400 -410.21138 -410.21138 14.495004 27.751802 17.125745 -1.3925338 -410.21138 0 1869500 -410.21139 -410.21139 -0.41122599 -0.92524589 -0.37064444 0.062212362 -410.21139 0 1869600 -410.21139 -410.21139 -0.021283108 -0.16279354 -0.1665282 0.26547242 -410.21139 0 1869700 -410.21139 -410.21139 -0.024647718 -0.021948825 -0.021225206 -0.030769122 -410.21139 0 1869773 -410.21139 -410.21139 0.003872848 0.0050203191 0.0027957369 0.0038024882 -410.21139 0 Loop time of 0.626201 on 1 procs for 473 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.204979495 -410.211388363 -410.211388363 Force two-norm initial, final = 1.05089 8.02358e-06 Force max component initial, final = 0.976433 4.30107e-06 Final line search alpha, max atom move = 1 4.30107e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5107 | 0.5107 | 0.5107 | 0.0 | 81.56 Neigh | 0.0446 | 0.0446 | 0.0446 | 0.0 | 7.12 Comm | 0.018739 | 0.018739 | 0.018739 | 0.0 | 2.99 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.09 Other | | 0.05154 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 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 : 1869773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1869773 -410.10683 -410.10683 304.64595 -50.258097 -210.53507 1174.731 -410.10683 0 1869800 -410.11335 -410.11335 47.563276 165.44287 -15.216935 -7.5361076 -410.11335 0 1869900 -410.11373 -410.11373 3.0141012 -12.046729 0.86370295 20.22533 -410.11373 0 1870000 -410.11373 -410.11373 -0.33105982 -0.28508747 -0.25853526 -0.44955673 -410.11373 0 1870100 -410.11373 -410.11373 0.084964743 -0.040023027 -0.2179305 0.51284776 -410.11373 0 1870200 -410.11373 -410.11373 0.09087711 0.17246746 -0.15827274 0.25843661 -410.11373 0 1870300 -410.11373 -410.11373 0.016235881 0.015915172 0.023003794 0.0097886777 -410.11373 0 1870311 -410.11373 -410.11373 -0.012691241 0.0051970147 -0.050284511 0.0070137732 -410.11373 0 Loop time of 0.705207 on 1 procs for 538 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.106825358 -410.113731588 -410.113731588 Force two-norm initial, final = 1.07942 4.63971e-05 Force max component initial, final = 1.00638 4.30947e-05 Final line search alpha, max atom move = 1 4.30947e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58141 | 0.58141 | 0.58141 | 0.0 | 82.45 Neigh | 0.043032 | 0.043032 | 0.043032 | 0.0 | 6.10 Comm | 0.02141 | 0.02141 | 0.02141 | 0.0 | 3.04 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.09 Other | | 0.0586 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22764 ave 22764 max 22764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22764 Ave neighs/atom = 196.241 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 : 1870311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1870311 -410.00949 -410.00949 131.17363 -457.14993 -232.78654 1083.4574 -410.00949 0 1870400 -410.01559 -410.01559 -4.743477 9.4303887 -1.5829869 -22.077833 -410.01559 0 1870500 -410.0156 -410.0156 0.52501151 1.3168562 -3.1314515 3.3896299 -410.0156 0 1870600 -410.0156 -410.0156 -0.53323946 -0.68072101 -0.94039294 0.021395566 -410.0156 0 1870700 -410.0156 -410.0156 0.030334307 0.104467 0.0054855875 -0.018949671 -410.0156 0 1870731 -410.0156 -410.0156 0.048691315 0.041508902 0.024948388 0.079616654 -410.0156 0 Loop time of 0.562794 on 1 procs for 420 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.009493888 -410.015598783 -410.015598783 Force two-norm initial, final = 1.07777 8.01197e-05 Force max component initial, final = 0.928456 6.82046e-05 Final line search alpha, max atom move = 1 6.82046e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46192 | 0.46192 | 0.46192 | 0.0 | 82.08 Neigh | 0.036654 | 0.036654 | 0.036654 | 0.0 | 6.51 Comm | 0.016567 | 0.016567 | 0.016567 | 0.0 | 2.94 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.09 Other | | 0.04708 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22724 ave 22724 max 22724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22724 Ave neighs/atom = 195.897 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 : 1870731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1870731 -409.91608 -409.91608 91.620886 -513.52594 -219.77188 1008.1605 -409.91608 0 1870800 -409.92142 -409.92142 24.869969 6.4362468 31.321947 36.851713 -409.92142 0 1870900 -409.92146 -409.92146 1.2552915 1.8020538 0.040810753 1.9230098 -409.92146 0 1871000 -409.92146 -409.92146 -0.40182991 -0.091080676 -0.46659541 -0.64781363 -409.92146 0 1871100 -409.92146 -409.92146 -0.14371389 -0.55918649 0.19079492 -0.062750109 -409.92146 0 1871200 -409.92146 -409.92146 -0.00095933375 -0.001192231 -0.001879961 0.00019419068 -409.92146 0 1871247 -409.92146 -409.92146 -0.0014122892 -0.0017312218 8.2469041e-05 -0.002588115 -409.92146 0 Loop time of 0.680388 on 1 procs for 516 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.916082797 -409.921459007 -409.921459007 Force two-norm initial, final = 1.03539 2.67236e-06 Force max component initial, final = 0.864076 2.21752e-06 Final line search alpha, max atom move = 1 2.21752e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56812 | 0.56812 | 0.56812 | 0.0 | 83.50 Neigh | 0.034085 | 0.034085 | 0.034085 | 0.0 | 5.01 Comm | 0.019882 | 0.019882 | 0.019882 | 0.0 | 2.92 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.08 Other | | 0.05761 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22720 ave 22720 max 22720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22720 Ave neighs/atom = 195.862 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 : 1871247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1871247 -409.83029 -409.83029 92.830663 -477.86621 -188.08046 944.43867 -409.83029 0 1871300 -409.83478 -409.83478 12.369593 19.495122 5.4528525 12.160805 -409.83478 0 1871400 -409.83487 -409.83487 -1.499666 -3.8304779 -0.39544734 -0.27307274 -409.83487 0 1871500 -409.83487 -409.83487 0.24855724 0.15138326 0.41251932 0.18176916 -409.83487 0 1871600 -409.83487 -409.83487 0.018562968 0.074902095 -0.077510785 0.058297592 -409.83487 0 1871700 -409.83487 -409.83487 -0.0006074681 -0.00083723138 -0.00033222511 -0.0006529478 -409.83487 0 1871800 -409.83487 -409.83487 -6.2756723e-08 -1.8399907e-07 2.518288e-08 -2.9453975e-08 -409.83487 0 1871894 -409.83487 -409.83487 -9.2763603e-10 -1.4244585e-09 7.6409989e-09 -8.9994485e-09 -409.83487 0 Loop time of 0.85481 on 1 procs for 647 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.830293698 -409.834872341 -409.834872341 Force two-norm initial, final = 0.965533 1.14259e-11 Force max component initial, final = 0.809573 7.7122e-12 Final line search alpha, max atom move = 1 7.7122e-12 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7317 | 0.7317 | 0.7317 | 0.0 | 85.60 Neigh | 0.022089 | 0.022089 | 0.022089 | 0.0 | 2.58 Comm | 0.024026 | 0.024026 | 0.024026 | 0.0 | 2.81 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.09 Other | | 0.0761 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22940 ave 22940 max 22940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22940 Ave neighs/atom = 197.759 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 : 1871894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1871894 -409.75422 -409.75422 95.522281 -419.92704 -156.23312 862.727 -409.75422 0 1871900 -409.7571 -409.7571 23.569251 30.001694 -64.811877 105.51793 -409.7571 0 1872000 -409.75789 -409.75789 -0.77745139 -2.9993895 0.21469795 0.45233732 -409.75789 0 1872100 -409.75789 -409.75789 0.64852499 0.051865433 0.25962171 1.6340878 -409.75789 0 1872200 -409.75789 -409.75789 0.3418871 0.57345074 0.35546295 0.096747602 -409.75789 0 1872300 -409.75789 -409.75789 -0.015034375 -0.012969848 -0.01875022 -0.013383058 -409.75789 0 1872400 -409.75789 -409.75789 -0.0016176904 -0.0034400167 -0.00125341 -0.00015964453 -409.75789 0 1872500 -409.75789 -409.75789 -0.00076891059 0.0012421309 -0.0028513858 -0.00069747689 -409.75789 0 1872600 -409.75789 -409.75789 0.00157965 0.0015771385 0.0015658456 0.0015959659 -409.75789 0 1872700 -409.75789 -409.75789 -1.029774e-07 -7.6540707e-08 -4.2959285e-08 -1.8943221e-07 -409.75789 0 1872771 -409.75789 -409.75789 -8.9866043e-10 -3.9774799e-09 8.9117334e-09 -7.6302348e-09 -409.75789 0 Loop time of 1.14393 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 = -409.754221808 -409.757894801 -409.757894801 Force two-norm initial, final = 0.872635 1.62525e-11 Force max component initial, final = 0.739631 7.64102e-12 Final line search alpha, max atom move = 1 7.64102e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97271 | 0.97271 | 0.97271 | 0.0 | 85.03 Neigh | 0.03875 | 0.03875 | 0.03875 | 0.0 | 3.39 Comm | 0.03286 | 0.03286 | 0.03286 | 0.0 | 2.87 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.09 Other | | 0.09842 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22964 ave 22964 max 22964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22964 Ave neighs/atom = 197.966 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 : 1872771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1872771 -409.68917 -409.68917 89.401837 -355.53478 -129.55259 753.29288 -409.68917 0 1872800 -409.69177 -409.69177 9.4781372 -11.292875 29.399701 10.327586 -409.69177 0 1872900 -409.69189 -409.69189 0.13852071 0.5079821 -0.44698357 0.35456359 -409.69189 0 1873000 -409.6919 -409.6919 0.043779975 0.13201863 -0.023306197 0.02262749 -409.6919 0 1873100 -409.6919 -409.6919 -0.021460464 0.032560311 0.0043758351 -0.10131754 -409.6919 0 1873200 -409.6919 -409.6919 0.053675721 -0.00053510804 0.013348179 0.14821409 -409.6919 0 1873300 -409.6919 -409.6919 -0.00012015904 0.00064908866 0.00020455837 -0.0012141242 -409.6919 0 1873311 -409.6919 -409.6919 -0.0068900536 -0.0092092816 -0.0063773232 -0.0050835558 -409.6919 0 Loop time of 0.694782 on 1 procs for 540 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.689171974 -409.691895384 -409.691895384 Force two-norm initial, final = 0.75638 1.05909e-05 Force max component initial, final = 0.645898 7.89894e-06 Final line search alpha, max atom move = 1 7.89894e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58528 | 0.58528 | 0.58528 | 0.0 | 84.24 Neigh | 0.029484 | 0.029484 | 0.029484 | 0.0 | 4.24 Comm | 0.020134 | 0.020134 | 0.020134 | 0.0 | 2.90 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.09 Other | | 0.05915 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22988 ave 22988 max 22988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22988 Ave neighs/atom = 198.172 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 : 1873311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1873311 -409.63592 -409.63592 77.243138 -286.14955 -106.87653 624.75549 -409.63592 0 1873400 -409.63776 -409.63776 -4.7821628 -10.47575 -23.960477 20.089738 -409.63776 0 1873500 -409.63776 -409.63776 2.3274392 3.1208812 3.3028851 0.55855134 -409.63776 0 1873600 -409.63776 -409.63776 -0.56800295 -0.35813186 -0.30894141 -1.0369356 -409.63776 0 1873700 -409.63776 -409.63776 0.70367868 1.5275175 0.64169959 -0.058181045 -409.63776 0 1873800 -409.63776 -409.63776 -0.27178725 -0.18608733 -0.27595851 -0.35331592 -409.63776 0 1873900 -409.63776 -409.63776 0.021605615 -0.26734356 0.0040426932 0.32811771 -409.63776 0 1874000 -409.63776 -409.63776 -0.13015083 -0.12306308 -0.16153392 -0.1058555 -409.63776 0 1874042 -409.63776 -409.63776 0.0028024342 0.023750855 0.01278003 -0.028123582 -409.63776 0 Loop time of 0.936355 on 1 procs for 731 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.635924056 -409.637764288 -409.637764288 Force two-norm initial, final = 0.623823 3.44149e-05 Force max component initial, final = 0.535751 2.41135e-05 Final line search alpha, max atom move = 1 2.41135e-05 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7744 | 0.7744 | 0.7744 | 0.0 | 82.70 Neigh | 0.056268 | 0.056268 | 0.056268 | 0.0 | 6.01 Comm | 0.027524 | 0.027524 | 0.027524 | 0.0 | 2.94 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.08 Other | | 0.0772 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22988 ave 22988 max 22988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22988 Ave neighs/atom = 198.172 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 : 1874042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1874042 -409.59497 -409.59497 61.205582 -213.05215 -87.144033 483.81293 -409.59497 0 1874100 -409.59605 -409.59605 -6.3236672 -4.2913989 -6.3178714 -8.3617313 -409.59605 0 1874200 -409.59606 -409.59606 -6.2184707 -8.9515486 -10.864907 1.1610432 -409.59606 0 1874300 -409.59606 -409.59606 -1.517895 -0.95577112 -1.2255303 -2.3723837 -409.59606 0 1874400 -409.59606 -409.59606 0.91490548 1.219859 1.5140442 0.010813309 -409.59606 0 1874500 -409.59606 -409.59606 -0.09315386 0.054527326 0.047395883 -0.38138479 -409.59606 0 1874600 -409.59606 -409.59606 0.049223362 -0.035386302 0.083683848 0.099372539 -409.59606 0 1874700 -409.59606 -409.59606 0.1367266 0.20263033 0.077559065 0.1299904 -409.59606 0 1874800 -409.59606 -409.59606 -0.00079528112 -0.0022603955 -0.00087141429 0.00074596643 -409.59606 0 1874861 -409.59606 -409.59606 4.9588023e-05 -0.00031384883 -0.0002650686 0.0007276815 -409.59606 0 Loop time of 1.06534 on 1 procs for 819 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.594968793 -409.596063124 -409.596063124 Force two-norm initial, final = 0.480634 1.71342e-06 Force max component initial, final = 0.414932 6.24012e-07 Final line search alpha, max atom move = 1 6.24012e-07 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88101 | 0.88101 | 0.88101 | 0.0 | 82.70 Neigh | 0.062498 | 0.062498 | 0.062498 | 0.0 | 5.87 Comm | 0.031917 | 0.031917 | 0.031917 | 0.0 | 3.00 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.08 Other | | 0.08883 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22980 ave 22980 max 22980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22980 Ave neighs/atom = 198.103 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 : 1874861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1874861 -409.56661 -409.56661 42.896646 -137.46886 -69.553522 335.71232 -409.56661 0 1874900 -409.56712 -409.56712 -0.97148669 2.1389157 -2.8569145 -2.1964613 -409.56712 0 1875000 -409.56714 -409.56714 -0.038128358 -0.51565497 0.25573728 0.14553262 -409.56714 0 1875100 -409.56714 -409.56714 -0.5539684 -0.62938172 -0.76515671 -0.26736675 -409.56714 0 1875200 -409.56714 -409.56714 -0.035012105 -0.06587931 0.0046164577 -0.043773462 -409.56714 0 1875300 -409.56714 -409.56714 0.0035141241 0.0044134767 0.0029235152 0.0032053803 -409.56714 0 1875357 -409.56714 -409.56714 -0.0075407149 -0.0068442786 -0.0074593831 -0.008318483 -409.56714 0 Loop time of 0.640709 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 = -409.566608407 -409.567136533 -409.567136533 Force two-norm initial, final = 0.331542 1.1577e-05 Force max component initial, final = 0.287941 7.13424e-06 Final line search alpha, max atom move = 1 7.13424e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54694 | 0.54694 | 0.54694 | 0.0 | 85.36 Neigh | 0.019806 | 0.019806 | 0.019806 | 0.0 | 3.09 Comm | 0.018292 | 0.018292 | 0.018292 | 0.0 | 2.85 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.09 Other | | 0.055 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23156 ave 23156 max 23156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23156 Ave neighs/atom = 199.621 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 : 1875357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1875357 -409.55103 -409.55103 23.596347 -60.241991 -53.361869 184.3929 -409.55103 0 1875400 -409.55118 -409.55118 -0.45619411 6.829303 -3.8692931 -4.3285922 -409.55118 0 1875500 -409.55119 -409.55119 -1.3474822 -1.5070116 -1.597304 -0.93813091 -409.55119 0 1875600 -409.55119 -409.55119 -0.34717331 -0.3161465 -0.34035143 -0.38502199 -409.55119 0 1875700 -409.55119 -409.55119 -0.012726122 -0.0055477419 -0.014173189 -0.018457436 -409.55119 0 1875789 -409.55119 -409.55119 -4.1813982e-07 8.3361381e-05 -6.8824949e-06 -7.7733305e-05 -409.55119 0 Loop time of 0.549241 on 1 procs for 432 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.551025523 -409.551189841 -409.551189841 Force two-norm initial, final = 0.18095 1.97539e-07 Force max component initial, final = 0.158163 7.15075e-08 Final line search alpha, max atom move = 1 7.15075e-08 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46871 | 0.46871 | 0.46871 | 0.0 | 85.34 Neigh | 0.016518 | 0.016518 | 0.016518 | 0.0 | 3.01 Comm | 0.01614 | 0.01614 | 0.01614 | 0.0 | 2.94 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.08 Other | | 0.04733 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23188 ave 23188 max 23188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23188 Ave neighs/atom = 199.897 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1875789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1875789 -409.54833 -409.54833 4.3770942 17.905062 -37.954141 33.180362 -409.54833 0 1875800 -409.54834 -409.54834 -1.6644247 -0.94437839 -2.4632282 -1.5856675 -409.54834 0 1875900 -409.54834 -409.54834 0.79023562 0.19922711 1.2805941 0.89088562 -409.54834 0 1876000 -409.54834 -409.54834 -0.023014379 -0.035578323 -0.031346393 -0.0021184212 -409.54834 0 1876100 -409.54834 -409.54834 -0.0061683537 -0.0042107533 -0.0067038962 -0.0075904115 -409.54834 0 1876200 -409.54834 -409.54834 -0.00066926543 -0.0016107251 1.6281049e-05 -0.0004133522 -409.54834 0 1876300 -409.54834 -409.54834 -5.2183901e-07 -7.8097925e-07 -2.2434958e-06 1.458958e-06 -409.54834 0 1876317 -409.54834 -409.54834 4.3578286e-08 6.5379762e-08 9.1891725e-09 5.6165924e-08 -409.54834 0 Loop time of 0.675237 on 1 procs for 528 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.54832536 -409.548337848 -409.548337848 Force two-norm initial, final = 0.048272 8.4631e-11 Force max component initial, final = 0.0325563 5.60807e-11 Final line search alpha, max atom move = 1 5.60807e-11 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59008 | 0.59008 | 0.59008 | 0.0 | 87.39 Neigh | 0.0045621 | 0.0045621 | 0.0045621 | 0.0 | 0.68 Comm | 0.018543 | 0.018543 | 0.018543 | 0.0 | 2.75 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.09 Other | | 0.06128 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23188 ave 23188 max 23188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23188 Ave neighs/atom = 199.897 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1876317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1876317 -409.55856 -409.55856 -13.846716 96.387893 -22.803 -115.12504 -409.55856 0 1876400 -409.55863 -409.55863 -0.36209499 -0.61654969 -0.07541229 -0.39432299 -409.55863 0 1876500 -409.55863 -409.55863 -0.05920517 -0.40701997 -0.37546497 0.60486943 -409.55863 0 1876600 -409.55863 -409.55863 -0.0048034495 0.04941843 0.099738431 -0.16356721 -409.55863 0 1876700 -409.55863 -409.55863 -0.001387804 0.0069864426 -0.0045941531 -0.0065557014 -409.55863 0 1876800 -409.55863 -409.55863 -1.1290914e-05 -1.6125512e-05 5.1353733e-05 -6.9100963e-05 -409.55863 0 1876900 -409.55863 -409.55863 -2.7403385e-06 -3.337151e-06 -1.284885e-06 -3.5989795e-06 -409.55863 0 1877000 -409.55863 -409.55863 -1.2684955e-06 -7.3586485e-07 -2.096411e-06 -9.7321073e-07 -409.55863 0 1877100 -409.55863 -409.55863 1.2258026e-08 2.2107034e-08 1.0098431e-08 4.5686118e-09 -409.55863 0 1877189 -409.55863 -409.55863 -4.1968021e-09 -3.3606378e-10 -2.500404e-09 -9.7539384e-09 -409.55863 0 Loop time of 1.06999 on 1 procs for 872 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.558557134 -409.558630034 -409.558630034 Force two-norm initial, final = 0.134973 9.70209e-12 Force max component initial, final = 0.0987527 8.36703e-12 Final line search alpha, max atom move = 1 8.36703e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94081 | 0.94081 | 0.94081 | 0.0 | 87.93 Neigh | 0.0040228 | 0.0040228 | 0.0040228 | 0.0 | 0.38 Comm | 0.02914 | 0.02914 | 0.02914 | 0.0 | 2.72 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 0.09 Other | | 0.09487 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23188 ave 23188 max 23188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23188 Ave neighs/atom = 199.897 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1877189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1877189 -409.58172 -409.58172 -30.157772 174.75846 -7.3693795 -257.8624 -409.58172 0 1877200 -409.58202 -409.58202 6.5415221 8.222978 34.491817 -23.090229 -409.58202 0 1877300 -409.58205 -409.58205 0.45085942 1.8316288 2.8687994 -3.3478499 -409.58205 0 1877400 -409.58205 -409.58205 -2.1050074 -1.9825313 -2.0834928 -2.2489981 -409.58205 0 1877500 -409.58206 -409.58206 0.4858672 0.27901169 0.26091946 0.91767046 -409.58206 0 1877587 -409.58206 -409.58206 -0.043047072 0.01265645 -0.070252784 -0.071544884 -409.58206 0 Loop time of 0.51845 on 1 procs for 398 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.581716971 -409.582055329 -409.582055329 Force two-norm initial, final = 0.277878 0.000118096 Force max component initial, final = 0.221187 6.13728e-05 Final line search alpha, max atom move = 1 6.13728e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4026 | 0.4026 | 0.4026 | 0.0 | 77.65 Neigh | 0.058347 | 0.058347 | 0.058347 | 0.0 | 11.25 Comm | 0.016857 | 0.016857 | 0.016857 | 0.0 | 3.25 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.08 Other | | 0.04017 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23188 ave 23188 max 23188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23188 Ave neighs/atom = 199.897 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 : 1877587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1877587 -409.61773 -409.61773 -43.643394 252.64135 8.8266225 -392.39815 -409.61773 0 1877600 -409.61844 -409.61844 -33.361832 -31.969207 -54.779769 -13.33652 -409.61844 0 1877700 -409.61852 -409.61852 -13.739568 -18.133922 -17.779466 -5.3053151 -409.61852 0 1877800 -409.61853 -409.61853 -2.9799136 -4.7863522 -5.7791593 1.6257706 -409.61853 0 1877900 -409.61853 -409.61853 0.36594251 -0.19622952 -0.31522173 1.6092788 -409.61853 0 1878000 -409.61853 -409.61853 0.61083598 0.36689251 0.31382154 1.1517939 -409.61853 0 1878100 -409.61853 -409.61853 0.16473947 0.05072981 0.047568731 0.39591988 -409.61853 0 1878200 -409.61853 -409.61853 0.071699048 -0.020076268 0.08101318 0.15416023 -409.61853 0 1878222 -409.61853 -409.61853 -0.025900681 -0.020041582 -0.03450429 -0.023156172 -409.61853 0 Loop time of 0.873878 on 1 procs for 635 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.617734329 -409.61852712 -409.61852712 Force two-norm initial, final = 0.416796 5.06373e-05 Force max component initial, final = 0.336572 2.95951e-05 Final line search alpha, max atom move = 1 2.95951e-05 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65675 | 0.65675 | 0.65675 | 0.0 | 75.15 Neigh | 0.11979 | 0.11979 | 0.11979 | 0.0 | 13.71 Comm | 0.029051 | 0.029051 | 0.029051 | 0.0 | 3.32 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.08 Other | | 0.06745 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23196 ave 23196 max 23196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23196 Ave neighs/atom = 199.966 Neighbor list builds = 220 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1878222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1878222 -409.66643 -409.66643 -53.08938 329.61567 26.565518 -515.44933 -409.66643 0 1878300 -409.66784 -409.66784 -26.984966 -13.604854 -38.846281 -28.503762 -409.66784 0 1878400 -409.66785 -409.66785 -2.4395514 0.074844423 -4.1610628 -3.2324359 -409.66785 0 1878500 -409.66785 -409.66785 -1.782762 -1.5131716 -1.8325061 -2.0026084 -409.66785 0 1878600 -409.66785 -409.66785 -0.02465573 -0.082434509 0.041679298 -0.03321198 -409.66785 0 1878700 -409.66785 -409.66785 -0.0030104102 0.030482245 -0.0010201964 -0.03849328 -409.66785 0 1878800 -409.66785 -409.66785 -0.00024307924 0.00026948204 -0.00022467383 -0.00077404592 -409.66785 0 1878900 -409.66785 -409.66785 -7.2362783e-05 -0.00011615994 1.5735092e-05 -0.0001166635 -409.66785 0 Loop time of 0.858315 on 1 procs for 678 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.666431794 -409.667846652 -409.667846652 Force two-norm initial, final = 0.547263 1.44289e-07 Force max component initial, final = 0.442086 1.00072e-07 Final line search alpha, max atom move = 1 1.00072e-07 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72337 | 0.72337 | 0.72337 | 0.0 | 84.28 Neigh | 0.034979 | 0.034979 | 0.034979 | 0.0 | 4.08 Comm | 0.02566 | 0.02566 | 0.02566 | 0.0 | 2.99 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.09 Other | | 0.07339 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23036 ave 23036 max 23036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23036 Ave neighs/atom = 198.586 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 : 1878900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1878900 -409.72748 -409.72748 -57.24575 405.44652 46.438185 -623.62195 -409.72748 0 1879000 -409.72963 -409.72963 -13.769831 -5.8225551 -17.574149 -17.912789 -409.72963 0 1879100 -409.72964 -409.72964 0.85396116 1.5724169 1.8437834 -0.85431681 -409.72964 0 1879200 -409.72964 -409.72964 -0.096321414 -0.3664923 -0.44052029 0.51804834 -409.72964 0 1879300 -409.72964 -409.72964 -0.30361662 -0.49148445 -0.54532371 0.1259583 -409.72964 0 1879400 -409.72964 -409.72964 0.003766831 0.00093765648 -0.0028460255 0.013208862 -409.72964 0 1879500 -409.72964 -409.72964 4.1177127e-06 -0.0010582635 0.00056017708 0.00051043958 -409.72964 0 1879600 -409.72964 -409.72964 -1.2450951e-06 -7.4083529e-07 -3.738584e-06 7.4413405e-07 -409.72964 0 1879700 -409.72964 -409.72964 3.7413463e-08 7.6288307e-08 -5.5560385e-08 9.1512467e-08 -409.72964 0 1879800 -409.72964 -409.72964 6.3071046e-11 -2.3427083e-10 5.7730817e-09 -5.3495978e-09 -409.72964 0 1879900 -409.72964 -409.72964 -3.8711019e-09 -7.7048293e-09 -2.4170438e-09 -1.4914324e-09 -409.72964 0 1879953 -409.72964 -409.72964 8.6002082e-10 1.1074561e-09 9.0617296e-10 5.6643345e-10 -409.72964 0 Loop time of 1.36831 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 = -409.727479518 -409.729641842 -409.729641842 Force two-norm initial, final = 0.666377 1.77178e-12 Force max component initial, final = 0.534814 9.49403e-13 Final line search alpha, max atom move = 1 9.49403e-13 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1372 | 1.1372 | 1.1372 | 0.0 | 83.11 Neigh | 0.073089 | 0.073089 | 0.073089 | 0.0 | 5.34 Comm | 0.040522 | 0.040522 | 0.040522 | 0.0 | 2.96 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.02 Modify | 0.0011754 | 0.0011754 | 0.0011754 | 0.0 | 0.09 Other | | 0.1161 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23032 ave 23032 max 23032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23032 Ave neighs/atom = 198.552 Neighbor list builds = 130 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1879953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1879953 -409.80029 -409.80029 -62.744112 468.16998 68.213295 -724.61562 -409.80029 0 1880000 -409.80315 -409.80315 -43.383896 0.52314814 -25.831255 -104.84358 -409.80315 0 1880100 -409.80326 -409.80326 -8.6822017 -4.3914234 2.95791 -24.613092 -409.80326 0 1880200 -409.80327 -409.80327 -5.6596176 -5.1549224 -5.2712014 -6.5527289 -409.80327 0 1880300 -409.80327 -409.80327 0.19862044 0.51256721 0.55457686 -0.47128277 -409.80327 0 1880400 -409.80327 -409.80327 -0.70030594 -0.19214799 -1.1272147 -0.7815551 -409.80327 0 1880500 -409.80327 -409.80327 -0.0083043387 0.0073747151 -0.011499912 -0.020787819 -409.80327 0 1880550 -409.80327 -409.80327 0.0034466027 0.0013751242 0.0053452698 0.003619414 -409.80327 0 Loop time of 0.877475 on 1 procs for 597 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.800290124 -409.803271526 -409.803271526 Force two-norm initial, final = 0.774071 5.75973e-06 Force max component initial, final = 0.621359 4.58347e-06 Final line search alpha, max atom move = 1 4.58347e-06 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63884 | 0.63884 | 0.63884 | 0.0 | 72.80 Neigh | 0.14143 | 0.14143 | 0.14143 | 0.0 | 16.12 Comm | 0.030169 | 0.030169 | 0.030169 | 0.0 | 3.44 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.07 Other | | 0.06626 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 Neighbor list builds = 271 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1880550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1880550 -409.88301 -409.88301 -124.69871 434.11574 85.921702 -894.13358 -409.88301 0 1880600 -409.88712 -409.88712 -16.360107 -28.622389 -6.5592331 -13.898699 -409.88712 0 1880700 -409.88722 -409.88722 0.3645954 1.1985801 -0.16189786 0.057103959 -409.88722 0 1880800 -409.88722 -409.88722 -0.40263144 -0.38233927 -0.34651817 -0.47903687 -409.88722 0 1880900 -409.88722 -409.88722 0.011852047 0.013215412 0.058762379 -0.03642165 -409.88722 0 1881000 -409.88722 -409.88722 0.0038840483 0.015580387 -0.0075757868 0.0036475445 -409.88722 0 1881100 -409.88722 -409.88722 0.00087657795 0.0028764219 0.00044084425 -0.00068753226 -409.88722 0 1881200 -409.88722 -409.88722 -0.00017960563 0.00036909383 -0.00056742625 -0.00034048447 -409.88722 0 1881249 -409.88722 -409.88722 0.00030051285 0.00023215936 8.7403228e-05 0.00058197597 -409.88722 0 Loop time of 0.832327 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 = -409.883010211 -409.8872216 -409.8872216 Force two-norm initial, final = 0.892046 6.50286e-07 Force max component initial, final = 0.766633 4.99108e-07 Final line search alpha, max atom move = 1 4.99108e-07 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70872 | 0.70872 | 0.70872 | 0.0 | 85.15 Neigh | 0.027256 | 0.027256 | 0.027256 | 0.0 | 3.27 Comm | 0.023898 | 0.023898 | 0.023898 | 0.0 | 2.87 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.09 Other | | 0.07158 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22773 ave 22773 max 22773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22773 Ave neighs/atom = 196.319 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 : 1881249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881249 -409.97356 -409.97356 -178.30018 390.8406 108.91023 -1034.6514 -409.97356 0 1881300 -409.9787 -409.9787 -18.263521 -21.561047 -15.133066 -18.096451 -409.9787 0 1881400 -409.97882 -409.97882 1.380224 -15.014619 5.7276221 13.427669 -409.97882 0 1881500 -409.97883 -409.97883 -0.11606577 -1.1915982 1.5614019 -0.71800102 -409.97883 0 1881600 -409.97883 -409.97883 1.2606317 0.74802752 1.0238621 2.0100054 -409.97883 0 1881700 -409.97883 -409.97883 -0.041622785 -0.14734568 -0.1844113 0.20688862 -409.97883 0 1881800 -409.97883 -409.97883 -0.032359331 -0.049148699 -0.044152945 -0.0037763492 -409.97883 0 1881900 -409.97883 -409.97883 -0.013044283 -0.0092162558 -0.011598163 -0.018318431 -409.97883 0 1882000 -409.97883 -409.97883 -1.3626748e-05 -5.9328534e-05 -0.00046970748 0.00048815577 -409.97883 0 1882100 -409.97883 -409.97883 1.3124299e-05 1.1282894e-05 1.1295207e-05 1.6794795e-05 -409.97883 0 1882200 -409.97883 -409.97883 -1.7424379e-08 -1.2758716e-09 7.1619581e-08 -1.2261685e-07 -409.97883 0 1882300 -409.97883 -409.97883 -1.2469669e-09 -5.0090095e-08 5.5790521e-09 4.0770142e-08 -409.97883 0 1882400 -409.97883 -409.97883 -4.5833006e-10 6.5680236e-09 -6.093132e-09 -1.8498818e-09 -409.97883 0 1882453 -409.97883 -409.97883 -2.7617436e-10 7.7674459e-10 -3.9038921e-11 -1.5662287e-09 -409.97883 0 Loop time of 1.46269 on 1 procs for 1204 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.973559335 -409.97882937 -409.97882937 Force two-norm initial, final = 0.992896 2.57788e-12 Force max component initial, final = 0.886961 1.343e-12 Final line search alpha, max atom move = 1 1.343e-12 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2455 | 1.2455 | 1.2455 | 0.0 | 85.15 Neigh | 0.047753 | 0.047753 | 0.047753 | 0.0 | 3.26 Comm | 0.04228 | 0.04228 | 0.04228 | 0.0 | 2.89 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.02 Modify | 0.0012434 | 0.0012434 | 0.0012434 | 0.0 | 0.09 Other | | 0.1257 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 Neighbor list builds = 86 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1882453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1882453 -410.06955 -410.06955 -280.59995 249.37729 129.48187 -1220.659 -410.06955 0 1882500 -410.07588 -410.07588 -42.705226 -107.82262 -54.210849 33.917792 -410.07588 0 1882600 -410.07631 -410.07631 -11.120088 -18.104459 -8.8605282 -6.3952754 -410.07631 0 1882700 -410.07632 -410.07632 5.6486234 14.345911 6.9822016 -4.3822429 -410.07632 0 1882800 -410.07632 -410.07632 -0.083026998 -0.14029739 -0.022232039 -0.086551571 -410.07632 0 1882900 -410.07632 -410.07632 0.023506136 0.0063247039 -0.020980889 0.085174594 -410.07632 0 1883000 -410.07632 -410.07632 -0.0013679588 -0.010388751 0.024237865 -0.017952991 -410.07632 0 1883100 -410.07632 -410.07632 -0.0015472359 -0.0016360734 0.0061611367 -0.0091667711 -410.07632 0 1883200 -410.07632 -410.07632 0.00031652386 0.00021910137 0.00013833817 0.00059213205 -410.07632 0 1883300 -410.07632 -410.07632 2.3527847e-05 1.6470194e-05 3.0835753e-05 2.3277596e-05 -410.07632 0 1883400 -410.07632 -410.07632 7.2442215e-09 -3.8279476e-09 -4.8177437e-08 7.3738049e-08 -410.07632 0 1883411 -410.07632 -410.07632 -5.9260098e-09 -1.1539758e-08 -4.4081144e-09 -1.8301571e-09 -410.07632 0 Loop time of 1.22499 on 1 procs for 958 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.069552621 -410.076321254 -410.076321254 Force two-norm initial, final = 1.11585 2.51676e-11 Force max component initial, final = 1.0462 9.88507e-12 Final line search alpha, max atom move = 1 9.88507e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0153 | 1.0153 | 1.0153 | 0.0 | 82.88 Neigh | 0.068178 | 0.068178 | 0.068178 | 0.0 | 5.57 Comm | 0.03655 | 0.03655 | 0.03655 | 0.0 | 2.98 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.02 Modify | 0.0010912 | 0.0010912 | 0.0010912 | 0.0 | 0.09 Other | | 0.1036 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 196.517 Neighbor list builds = 129 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 : 1883411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1883411 -410.17087 -410.17087 -430.19553 -66.01908 125.10364 -1349.6711 -410.17087 0 1883500 -410.17889 -410.17889 -7.5907295 7.0113073 -7.8386502 -21.944846 -410.17889 0 1883600 -410.17892 -410.17892 1.5237859 -1.4254969 3.4051006 2.5917542 -410.17892 0 1883700 -410.17892 -410.17892 -1.9130656 -0.42961179 -0.94549527 -4.3640897 -410.17892 0 1883800 -410.17892 -410.17892 -0.1609505 -0.68842209 0.14337521 0.062195385 -410.17892 0 1883900 -410.17892 -410.17892 0.0027334653 0.0060792852 -0.0025292301 0.0046503407 -410.17892 0 1884000 -410.17892 -410.17892 -0.0005487081 -0.0010278674 2.1893124e-05 -0.00064015 -410.17892 0 1884100 -410.17892 -410.17892 -3.9155703e-06 -3.8484462e-05 4.0987086e-05 -1.4249335e-05 -410.17892 0 1884114 -410.17892 -410.17892 -1.2246133e-05 -1.0406138e-05 -1.4815864e-05 -1.1516397e-05 -410.17892 0 Loop time of 0.887758 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 = -410.170871783 -410.178924885 -410.178924885 Force two-norm initial, final = 1.20767 1.95489e-08 Force max component initial, final = 1.15643 1.26881e-08 Final line search alpha, max atom move = 1 1.26881e-08 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74837 | 0.74837 | 0.74837 | 0.0 | 84.30 Neigh | 0.034334 | 0.034334 | 0.034334 | 0.0 | 3.87 Comm | 0.026332 | 0.026332 | 0.026332 | 0.0 | 2.97 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.09 Other | | 0.07775 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22804 ave 22804 max 22804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22804 Ave neighs/atom = 196.586 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 : 1884114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1884114 -410.27561 -410.27561 -478.63699 -283.87725 154.18836 -1306.2221 -410.27561 0 1884200 -410.28341 -410.28341 90.746065 88.624356 74.616906 108.99693 -410.28341 0 1884300 -410.28351 -410.28351 -4.3826355 -5.4450706 -0.20721528 -7.4956207 -410.28351 0 1884400 -410.28351 -410.28351 1.8140625 3.8295221 -1.0416199 2.6542853 -410.28351 0 1884500 -410.28351 -410.28351 0.39883739 0.17361588 0.65652801 0.36636827 -410.28351 0 1884600 -410.28351 -410.28351 -0.015863619 -0.15598586 0.22695325 -0.11855825 -410.28351 0 1884700 -410.28351 -410.28351 -0.0093571003 -0.025682774 -0.0036804486 0.0012919221 -410.28351 0 1884800 -410.28351 -410.28351 -1.3319686e-06 -0.00012792777 0.00063011082 -0.00050617896 -410.28351 0 1884900 -410.28351 -410.28351 -4.6361029e-07 -5.5762133e-07 -4.7001668e-07 -3.6319285e-07 -410.28351 0 1885000 -410.28351 -410.28351 2.3355765e-08 2.5437021e-08 1.7873011e-08 2.6757262e-08 -410.28351 0 1885049 -410.28351 -410.28351 1.9602422e-10 5.5215091e-09 -4.6141782e-09 -3.1925824e-10 -410.28351 0 Loop time of 1.15329 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 = -410.275614603 -410.283513439 -410.283513439 Force two-norm initial, final = 1.19813 6.38259e-12 Force max component initial, final = 1.11873 4.72712e-12 Final line search alpha, max atom move = 1 4.72712e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95605 | 0.95605 | 0.95605 | 0.0 | 82.90 Neigh | 0.062995 | 0.062995 | 0.062995 | 0.0 | 5.46 Comm | 0.03526 | 0.03526 | 0.03526 | 0.0 | 3.06 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00099564 | 0.00099564 | 0.00099564 | 0.0 | 0.09 Other | | 0.0978 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 196.448 Neighbor list builds = 126 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1885049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1885049 -410.37616 -410.37616 -405.0414 -262.10334 213.32341 -1166.3443 -410.37616 0 1885100 -410.38241 -410.38241 -24.316091 16.889404 -112.27151 22.433837 -410.38241 0 1885200 -410.38258 -410.38258 -0.15448455 -2.8554098 -0.49426762 2.8862238 -410.38258 0 1885300 -410.38258 -410.38258 -0.050050874 -0.052520404 0.060569304 -0.15820152 -410.38258 0 1885400 -410.38258 -410.38258 -0.022233474 -0.035004514 0.030646002 -0.06234191 -410.38258 0 1885500 -410.38258 -410.38258 -3.833182e-05 0.001434381 0.0002249576 -0.0017743341 -410.38258 0 1885600 -410.38258 -410.38258 -5.551513e-06 -5.764886e-06 -6.4166879e-06 -4.4729651e-06 -410.38258 0 1885700 -410.38258 -410.38258 3.9106576e-09 1.8770438e-08 5.0627647e-08 -5.7666112e-08 -410.38258 0 1885730 -410.38258 -410.38258 -6.7984419e-09 5.1612656e-09 -7.4870049e-09 -1.8069586e-08 -410.38258 0 Loop time of 0.85596 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 = -410.376163769 -410.382583046 -410.382583046 Force two-norm initial, final = 1.0822 2.84471e-11 Force max component initial, final = 0.998515 1.54725e-11 Final line search alpha, max atom move = 1 1.54725e-11 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72633 | 0.72633 | 0.72633 | 0.0 | 84.86 Neigh | 0.029185 | 0.029185 | 0.029185 | 0.0 | 3.41 Comm | 0.024838 | 0.024838 | 0.024838 | 0.0 | 2.90 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.09 Other | | 0.0747 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22820 ave 22820 max 22820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22820 Ave neighs/atom = 196.724 Neighbor list builds = 53 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1885730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1885730 -410.46303 -410.46303 -320.04458 -274.90719 277.97183 -963.19836 -410.46303 0 1885800 -410.46745 -410.46745 -69.313716 -83.365872 -70.820051 -53.755225 -410.46745 0 1885900 -410.46751 -410.46751 -0.4704383 -0.38099525 0.094456107 -1.1247758 -410.46751 0 1886000 -410.46752 -410.46752 -1.0125059 -2.4910337 0.955919 -1.5024031 -410.46752 0 1886100 -410.46752 -410.46752 0.22798769 0.76569302 -0.33833395 0.25660399 -410.46752 0 1886200 -410.46752 -410.46752 -1.2660895 -0.69189172 -1.1367975 -1.9695794 -410.46752 0 1886249 -410.46752 -410.46752 0.024725962 0.050791186 -0.011420222 0.034806922 -410.46752 0 Loop time of 0.712876 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 = -410.463027796 -410.46751665 -410.46751665 Force two-norm initial, final = 0.925156 7.10339e-05 Force max component initial, final = 0.824346 4.34623e-05 Final line search alpha, max atom move = 1 4.34623e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55269 | 0.55269 | 0.55269 | 0.0 | 77.53 Neigh | 0.07922 | 0.07922 | 0.07922 | 0.0 | 11.11 Comm | 0.023043 | 0.023043 | 0.023043 | 0.0 | 3.23 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.08 Other | | 0.05724 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 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 : 1886249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1886249 -410.52864 -410.52864 -220.62137 -301.94034 344.96914 -704.89293 -410.52864 0 1886300 -410.53102 -410.53102 53.143921 65.709833 89.174729 4.5472003 -410.53102 0 1886400 -410.53115 -410.53115 14.835123 16.757543 24.454428 3.2933987 -410.53115 0 1886500 -410.53118 -410.53118 11.151727 12.656795 19.431028 1.3673595 -410.53118 0 1886600 -410.53119 -410.53119 -1.5289865 -1.8191719 -2.8646769 0.096889386 -410.53119 0 1886700 -410.53119 -410.53119 -0.83718999 -1.144533 -2.0219852 0.65494821 -410.53119 0 1886800 -410.53119 -410.53119 -0.72400782 -0.8147819 -1.187425 -0.16981656 -410.53119 0 1886900 -410.53119 -410.53119 -0.47005904 -0.63547587 -1.0976716 0.32297033 -410.53119 0 1887000 -410.53119 -410.53119 0.018691736 -0.003922516 -0.044920339 0.10491806 -410.53119 0 1887100 -410.53119 -410.53119 0.041642979 0.076544945 -0.028543959 0.076927952 -410.53119 0 1887200 -410.53119 -410.53119 0.0052481749 0.0043994708 0.0082349067 0.0031101471 -410.53119 0 1887300 -410.53119 -410.53119 4.6823217e-06 -2.840002e-05 -6.3587426e-05 0.00010603441 -410.53119 0 1887400 -410.53119 -410.53119 4.4879473e-07 2.7438037e-07 6.0951091e-07 4.6249291e-07 -410.53119 0 1887500 -410.53119 -410.53119 6.175538e-09 -3.6591805e-09 1.1948527e-08 1.0237268e-08 -410.53119 0 1887600 -410.53119 -410.53119 2.2116962e-09 -8.7524123e-10 1.5265788e-09 5.983751e-09 -410.53119 0 1887680 -410.53119 -410.53119 -3.4565393e-09 -6.8067777e-09 -2.1832601e-10 -3.3445141e-09 -410.53119 0 Loop time of 2.0199 on 1 procs for 1431 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.528640429 -410.531194809 -410.531194809 Force two-norm initial, final = 0.743992 6.64609e-12 Force max component initial, final = 0.603145 5.82404e-12 Final line search alpha, max atom move = 1 5.82404e-12 Iterations, force evaluations = 1431 2862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5038 | 1.5038 | 1.5038 | 0.0 | 74.45 Neigh | 0.2895 | 0.2895 | 0.2895 | 0.0 | 14.33 Comm | 0.068118 | 0.068118 | 0.068118 | 0.0 | 3.37 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.02 Modify | 0.0016391 | 0.0016391 | 0.0016391 | 0.0 | 0.08 Other | | 0.1565 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22636 ave 22636 max 22636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22636 Ave neighs/atom = 195.138 Neighbor list builds = 526 Dangerous builds = 477 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1887680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1887680 -410.56842 -410.56842 -118.35029 -328.13299 406.32603 -433.24391 -410.56842 0 1887700 -410.56934 -410.56934 -6.9811897 -7.386299 -24.982487 11.425217 -410.56934 0 1887800 -410.56945 -410.56945 -12.714623 -9.1652356 -17.913966 -11.064668 -410.56945 0 1887900 -410.56945 -410.56945 5.2019263 6.7792289 1.6330418 7.1935083 -410.56945 0 1888000 -410.56946 -410.56946 -1.1556042 -2.02479 -1.8184204 0.3763979 -410.56946 0 1888100 -410.56946 -410.56946 0.016758438 0.70179613 0.2650335 -0.91655431 -410.56946 0 1888200 -410.56946 -410.56946 -0.013720857 -0.056738451 -0.033205032 0.048780911 -410.56946 0 1888300 -410.56946 -410.56946 0.016905823 0.019468109 0.01542809 0.015821269 -410.56946 0 1888400 -410.56946 -410.56946 -0.0012735289 -0.0023018648 -0.00025183932 -0.0012668827 -410.56946 0 1888500 -410.56946 -410.56946 -0.00077510755 0.00042446076 -0.0049137832 0.0021639998 -410.56946 0 1888600 -410.56946 -410.56946 -6.1572871e-05 -0.000175883 -2.4840553e-05 1.600494e-05 -410.56946 0 1888700 -410.56946 -410.56946 -6.9320922e-05 -6.6524055e-05 0.00012663244 -0.00026807116 -410.56946 0 1888800 -410.56946 -410.56946 -1.150592e-05 -4.8890845e-05 3.5813496e-05 -2.1440411e-05 -410.56946 0 1888829 -410.56946 -410.56946 5.4810679e-07 5.9439213e-07 4.8941782e-07 5.6051043e-07 -410.56946 0 Loop time of 1.43815 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 = -410.5684186 -410.569455439 -410.569455439 Force two-norm initial, final = 0.591825 1.17443e-09 Force max component initial, final = 0.370647 5.08558e-10 Final line search alpha, max atom move = 1 5.08558e-10 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2274 | 1.2274 | 1.2274 | 0.0 | 85.34 Neigh | 0.039428 | 0.039428 | 0.039428 | 0.0 | 2.74 Comm | 0.041585 | 0.041585 | 0.041585 | 0.0 | 2.89 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.02 Modify | 0.0013041 | 0.0013041 | 0.0013041 | 0.0 | 0.09 Other | | 0.1282 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22636 ave 22636 max 22636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22636 Ave neighs/atom = 195.138 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1888829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1888829 -410.58198 -410.58198 -41.294538 -359.0497 379.26415 -144.09807 -410.58198 0 1888900 -410.58221 -410.58221 4.4221183 5.5479894 5.2561144 2.462251 -410.58221 0 1889000 -410.58221 -410.58221 1.3521108 0.28986718 1.3146687 2.4517966 -410.58221 0 1889100 -410.58221 -410.58221 0.043723194 0.14351406 0.10038732 -0.1127318 -410.58221 0 1889200 -410.58221 -410.58221 0.0032366327 -0.054415586 0.033364129 0.030761356 -410.58221 0 1889300 -410.58221 -410.58221 -0.023406613 -0.038631421 -0.0066873992 -0.02490102 -410.58221 0 1889330 -410.58221 -410.58221 -0.010687784 0.0087225212 -0.019027792 -0.021758083 -410.58221 0 Loop time of 0.624768 on 1 procs for 501 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.58198018 -410.582213065 -410.582213065 Force two-norm initial, final = 0.465476 2.66177e-05 Force max component initial, final = 0.32443 1.86133e-05 Final line search alpha, max atom move = 1 1.86133e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54062 | 0.54062 | 0.54062 | 0.0 | 86.53 Neigh | 0.0095422 | 0.0095422 | 0.0095422 | 0.0 | 1.53 Comm | 0.017579 | 0.017579 | 0.017579 | 0.0 | 2.81 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.09 Other | | 0.05633 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22620 ave 22620 max 22620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22620 Ave neighs/atom = 195 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 : 1889330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1889330 -410.57306 -410.57306 10.84318 -443.88237 379.32961 97.082299 -410.57306 0 1889400 -410.57325 -410.57325 -1.0519602 -1.5172858 -2.3087934 0.67019855 -410.57325 0 1889500 -410.57325 -410.57325 0.18651765 0.26352406 -0.016242963 0.31227186 -410.57325 0 1889600 -410.57325 -410.57325 0.10909985 0.18043848 0.09269391 0.054167178 -410.57325 0 1889700 -410.57325 -410.57325 0.020971038 0.032450491 0.018905458 0.011557167 -410.57325 0 1889750 -410.57325 -410.57325 0.0060293784 0.016561772 0.0013239923 0.00020237068 -410.57325 0 Loop time of 0.525792 on 1 procs for 420 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.573064657 -410.573253956 -410.573253956 Force two-norm initial, final = 0.507194 1.50034e-05 Force max component initial, final = 0.379697 1.41725e-05 Final line search alpha, max atom move = 1 1.41725e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45434 | 0.45434 | 0.45434 | 0.0 | 86.41 Neigh | 0.0089052 | 0.0089052 | 0.0089052 | 0.0 | 1.69 Comm | 0.014798 | 0.014798 | 0.014798 | 0.0 | 2.81 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.08 Other | | 0.04722 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22660 ave 22660 max 22660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22660 Ave neighs/atom = 195.345 Neighbor list builds = 16 Dangerous builds = 8 All done Total wall time: 0:41:55 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.615 3.615 3.615 Created orthogonal box = (0 0 0) to (4.42745 2.55619 121.053) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.90327 5.11238 6.26137 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 2 1 29 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.384 | 4.384 | 4.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -409.52669 -409.52669 3094.9077 -1505.1544 -1505.1544 12295.032 -409.52669 0 100 -410.11607 -410.11607 -5.1694967 11.28153 -68.152582 41.362562 -410.11607 0 200 -410.12097 -410.12097 29.213605 14.342781 47.761485 25.53655 -410.12097 0 300 -410.1211 -410.1211 -0.17002115 -3.3884878 6.2045542 -3.3261298 -410.1211 0 400 -410.24201 -410.24201 -625.97285 -651.15354 -1254.3574 27.592397 -410.24201 0 500 -410.50859 -410.50859 140.16397 129.88132 121.67853 168.93207 -410.50859 0 600 -410.55814 -410.55814 -49.562919 312.17715 -456.14316 -4.7227468 -410.55814 0 700 -410.56546 -410.56546 4.656516 -33.849969 153.29342 -105.4739 -410.56546 0 800 -410.57034 -410.57034 64.633128 90.160995 105.46536 -1.7269711 -410.57034 0 900 -410.57605 -410.57605 256.65374 345.2417 345.33101 79.388528 -410.57605 0 1000 -410.58299 -410.58299 302.36187 355.84139 425.20741 126.03681 -410.58299 0 1100 -410.58558 -410.58558 -31.895544 -24.180382 -44.486042 -27.020207 -410.58558 0 1200 -410.58759 -410.58759 -56.008391 50.971132 2.03086 -221.02716 -410.58759 0 1300 -410.58847 -410.58847 -6.5897065 -36.980948 -27.138017 44.349846 -410.58847 0 1400 -410.5886 -410.5886 -57.419305 -44.530168 -52.324593 -75.403154 -410.5886 0 1500 -410.58898 -410.58898 -2.5643595 -3.6189672 -1.3073187 -2.7667927 -410.58898 0 1600 -410.58911 -410.58911 -3.8700396 8.9732886 14.278502 -34.86191 -410.58911 0 1700 -410.58931 -410.58931 67.54989 53.44382 113.00337 36.202482 -410.58931 0 1800 -410.58933 -410.58933 6.1146572 4.5126945 5.5153848 8.3158924 -410.58933 0 1900 -410.58933 -410.58933 2.7180559 0.54119263 2.2164716 5.3965035 -410.58933 0 2000 -410.58933 -410.58933 1.6988627 0.67392672 1.4772588 2.9454027 -410.58933 0 2100 -410.58934 -410.58934 1.7538082 0.66511716 1.564416 3.0318915 -410.58934 0 2200 -410.58934 -410.58934 2.1761183 0.19750773 1.9325262 4.3983208 -410.58934 0 2300 -410.58934 -410.58934 4.5288049 0.27621152 3.9626117 9.3475914 -410.58934 0 2400 -410.58934 -410.58934 -1.8535927 -4.6488969 -2.1986935 1.2868125 -410.58934 0 2500 -410.58934 -410.58934 0.00032253529 0.33169862 0.19320913 -0.52394014 -410.58934 0 2600 -410.58934 -410.58934 -1.8255668 -2.2417559 -1.8173783 -1.4175661 -410.58934 0 2700 -410.58934 -410.58934 -0.049537354 -0.0015105211 -0.040329241 -0.1067723 -410.58934 0 2800 -410.58934 -410.58934 -0.85222352 -0.52665113 -1.1611904 -0.86882909 -410.58934 0 2900 -410.58934 -410.58934 -0.003114764 0.030765708 -0.0054127638 -0.034697236 -410.58934 0 3000 -410.58934 -410.58934 0.68438069 1.3319198 0.371852 0.34937025 -410.58934 0 3100 -410.58934 -410.58934 -0.031499904 0.0089688035 -0.037731752 -0.065736764 -410.58934 0 3200 -410.58934 -410.58934 -0.12322428 -0.048081306 -0.2540358 -0.067555736 -410.58934 0 3300 -410.58934 -410.58934 0.089409881 0.083387103 0.07562403 0.10921851 -410.58934 0 3400 -410.58934 -410.58934 0.0048897409 0.013502235 0.0043152388 -0.0031482511 -410.58934 0 3500 -410.58934 -410.58934 -0.0039803099 -0.0064757054 -0.0029943538 -0.0024708704 -410.58934 0 3600 -410.58934 -410.58934 0.015216298 0.0099449583 -0.02391927 0.059623207 -410.58934 0 3700 -410.58934 -410.58934 0.014380819 0.02446938 -0.0040801778 0.022753255 -410.58934 0 3800 -410.58934 -410.58934 -0.026421192 -0.0065841051 -0.040635319 -0.032044151 -410.58934 0 3801 -410.58934 -410.58934 0.0060132812 0.0240046 -0.0037616028 -0.0022031536 -410.58934 0 Loop time of 4.88282 on 1 procs for 3801 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 = -409.526686171 -410.589342104 -410.589342104 Force two-norm initial, final = 11.7686 2.14595e-05 Force max component initial, final = 10.5134 2.05854e-05 Final line search alpha, max atom move = 1 2.05854e-05 Iterations, force evaluations = 3801 7600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5434 | 3.5434 | 3.5434 | 0.0 | 72.57 Neigh | 0.80228 | 0.80228 | 0.80228 | 0.0 | 16.43 Comm | 0.17371 | 0.17371 | 0.17371 | 0.0 | 3.56 Output | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3626 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22498 ave 22498 max 22498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22498 Ave neighs/atom = 193.948 Neighbor list builds = 1576 Dangerous builds = 1159 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3801 -409.55265 -409.55265 2851.0603 1776.6243 -4688.7644 11465.321 -409.55265 0 3900 -410.328 -410.328 -18.240283 279.05558 369.00702 -702.78344 -410.328 0 4000 -410.48379 -410.48379 -1386.4315 -1641.9365 -2200.296 -317.06201 -410.48379 0 4100 -410.57584 -410.57584 200.68851 363.10955 47.703195 191.25277 -410.57584 0 4200 -410.57925 -410.57925 -3.4151851 44.869009 11.860357 -66.974921 -410.57925 0 4300 -410.58114 -410.58114 83.466482 160.67187 77.804039 11.923534 -410.58114 0 4400 -410.58156 -410.58156 56.645719 48.973494 65.007501 55.956162 -410.58156 0 4500 -410.58169 -410.58169 -8.3004602 -0.50881957 4.1674523 -28.560013 -410.58169 0 4600 -410.58217 -410.58217 1.2850539 -33.160839 -13.206092 50.222093 -410.58217 0 4700 -410.58223 -410.58223 7.794956 14.746612 21.773216 -13.13496 -410.58223 0 4800 -410.58225 -410.58225 2.0174776 2.9280464 2.0728736 1.0515128 -410.58225 0 4900 -410.58225 -410.58225 2.7087064 0.42775913 7.2073871 0.49097292 -410.58225 0 5000 -410.58225 -410.58225 -0.43005771 -0.51471257 1.7898229 -2.5652834 -410.58225 0 5100 -410.58225 -410.58225 -0.34252199 -1.2937406 -1.8609029 2.1270775 -410.58225 0 5200 -410.58225 -410.58225 0.71279152 -0.9688154 -1.1744816 4.2816715 -410.58225 0 5300 -410.58225 -410.58225 0.092816961 0.18907569 0.049844209 0.039530985 -410.58225 0 5400 -410.58225 -410.58225 0.12558489 -0.058895784 0.42623775 0.0094126992 -410.58225 0 5500 -410.58225 -410.58225 -0.23589944 -0.20025163 -0.15742331 -0.35002337 -410.58225 0 5600 -410.58225 -410.58225 0.018279558 -0.045156063 0.032633015 0.067361722 -410.58225 0 5700 -410.58225 -410.58225 -0.09838083 0.090372073 -0.12590486 -0.2596097 -410.58225 0 5800 -410.58225 -410.58225 -0.17364619 -0.26144184 -0.10935274 -0.150144 -410.58225 0 5900 -410.58225 -410.58225 -0.044814979 0.026477854 -0.14305648 -0.017866314 -410.58225 0 6000 -410.58225 -410.58225 -0.018766229 0.004035211 -0.01869002 -0.041643878 -410.58225 0 6100 -410.58225 -410.58225 -0.001320217 0.0022713149 0.00075609513 -0.0069880609 -410.58225 0 6115 -410.58225 -410.58225 0.00054439781 0.00013435176 0.00038087332 0.0011179683 -410.58225 0 Loop time of 2.84982 on 1 procs for 2314 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 = -409.552653374 -410.582254728 -410.582254728 Force two-norm initial, final = 11.6387 2.46455e-06 Force max component initial, final = 9.80695 9.56224e-07 Final line search alpha, max atom move = 1 9.56224e-07 Iterations, force evaluations = 2314 4622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.239 | 2.239 | 2.239 | 0.0 | 78.57 Neigh | 0.29763 | 0.29763 | 0.29763 | 0.0 | 10.44 Comm | 0.091159 | 0.091159 | 0.091159 | 0.0 | 3.20 Output | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2215 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22612 ave 22612 max 22612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22612 Ave neighs/atom = 194.931 Neighbor list builds = 591 Dangerous builds = 341 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6115 -410.58196 -410.58196 -0.73351186 -68.789149 63.693486 2.8951271 -410.58196 0 6200 -410.58196 -410.58196 -0.18517511 0.075795503 -0.23026723 -0.40105361 -410.58196 0 6285 -410.58196 -410.58196 -0.0087508551 0.00041403964 -0.0073085252 -0.01935808 -410.58196 0 Loop time of 0.189398 on 1 procs for 170 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 = -410.581959989 -410.581963847 -410.581963847 Force two-norm initial, final = 0.0802774 2.22845e-05 Force max component initial, final = 0.0588423 1.65589e-05 Final line search alpha, max atom move = 1 1.65589e-05 Iterations, force evaluations = 170 340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16701 | 0.16701 | 0.16701 | 0.0 | 88.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0051885 | 0.0051885 | 0.0051885 | 0.0 | 2.74 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.01 Modify | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.08 Other | | 0.01703 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22629 ave 22629 max 22629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22629 Ave neighs/atom = 195.078 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6285 -410.5811 -410.5811 -0.39038349 -70.746915 60.826431 8.7493335 -410.5811 0 6300 -410.58111 -410.58111 -0.55380833 -0.38214343 -0.47475165 -0.8045299 -410.58111 0 6400 -410.58111 -410.58111 0.044132683 0.39247682 0.12802009 -0.38809886 -410.58111 0 6488 -410.58111 -410.58111 -0.0034155837 -0.0035164583 -0.010788681 0.0040583886 -410.58111 0 Loop time of 0.215613 on 1 procs for 203 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.581102899 -410.581107016 -410.581107016 Force two-norm initial, final = 0.0802339 1.07342e-05 Force max component initial, final = 0.0605169 9.22813e-06 Final line search alpha, max atom move = 1 9.22813e-06 Iterations, force evaluations = 203 406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1909 | 0.1909 | 0.1909 | 0.0 | 88.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0060122 | 0.0060122 | 0.0060122 | 0.0 | 2.79 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.02 Modify | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.09 Other | | 0.01848 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22629 ave 22629 max 22629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22629 Ave neighs/atom = 195.078 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6488 -410.5797 -410.5797 2.3711802 -69.549306 61.4576 15.205247 -410.5797 0 6500 -410.57971 -410.57971 -1.33825 -3.5031866 -0.42346923 -0.088094044 -410.57971 0 6600 -410.57971 -410.57971 -0.11636496 -0.0082574396 -0.071981881 -0.26885557 -410.57971 0 6700 -410.57971 -410.57971 0.012017912 0.019618657 0.01195893 0.0044761504 -410.57971 0 6800 -410.57971 -410.57971 0.0033945649 -0.0012441681 0.010193528 0.001234335 -410.57971 0 6821 -410.57971 -410.57971 -0.024300981 -0.013749709 -0.040225032 -0.018928202 -410.57971 0 Loop time of 0.367829 on 1 procs for 333 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.579704308 -410.579709079 -410.579709079 Force two-norm initial, final = 0.0805845 4.1297e-05 Force max component initial, final = 0.0594925 3.44067e-05 Final line search alpha, max atom move = 1 3.44067e-05 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32285 | 0.32285 | 0.32285 | 0.0 | 87.77 Neigh | 0.0019529 | 0.0019529 | 0.0019529 | 0.0 | 0.53 Comm | 0.010351 | 0.010351 | 0.010351 | 0.0 | 2.81 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.09 Other | | 0.03228 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22645 ave 22645 max 22645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22645 Ave neighs/atom = 195.216 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 : 6821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6821 -410.5778 -410.5778 3.8576456 -71.331646 61.955707 20.948875 -410.5778 0 6900 -410.5778 -410.5778 -0.027310794 0.15790257 -0.074297973 -0.16553698 -410.5778 0 7000 -410.5778 -410.5778 0.00036672531 -0.018151119 -0.020994574 0.040245869 -410.5778 0 7100 -410.5778 -410.5778 0.00094585901 -0.0019249793 0.0014060942 0.0033564621 -410.5778 0 7200 -410.5778 -410.5778 -6.3649007e-06 -1.4729458e-05 -1.710541e-05 1.2740165e-05 -410.5778 0 7300 -410.5778 -410.5778 4.1773985e-10 2.2042543e-08 -2.9999377e-08 9.2100531e-09 -410.5778 0 7400 -410.5778 -410.5778 4.4849817e-08 9.8380639e-08 1.7815776e-08 1.8353036e-08 -410.5778 0 7458 -410.5778 -410.5778 1.5081088e-09 5.9642698e-10 4.0075701e-10 3.5271426e-09 -410.5778 0 Loop time of 0.683203 on 1 procs for 637 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.577797827 -410.577803655 -410.577803655 Force two-norm initial, final = 0.0829961 4.02628e-12 Force max component initial, final = 0.0610172 3.0171e-12 Final line search alpha, max atom move = 1 3.0171e-12 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60258 | 0.60258 | 0.60258 | 0.0 | 88.20 Neigh | 0.00172 | 0.00172 | 0.00172 | 0.0 | 0.25 Comm | 0.018791 | 0.018791 | 0.018791 | 0.0 | 2.75 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.08 Other | | 0.0594 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22653 ave 22653 max 22653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22653 Ave neighs/atom = 195.284 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 : 7458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7458 -410.57539 -410.57539 2.472243 -80.524269 62.422051 25.518947 -410.57539 0 7500 -410.57539 -410.57539 -0.7128192 -1.3801257 1.7804503 -2.5387823 -410.57539 0 7600 -410.57539 -410.57539 0.14074166 0.18522989 0.081613576 0.15538152 -410.57539 0 7619 -410.57539 -410.57539 -0.014696517 0.010908293 -0.050758439 -0.0042394057 -410.57539 0 Loop time of 0.176743 on 1 procs for 161 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.575387349 -410.57539475 -410.57539475 Force two-norm initial, final = 0.0901248 5.29415e-05 Force max component initial, final = 0.0688808 4.34166e-05 Final line search alpha, max atom move = 1 4.34166e-05 Iterations, force evaluations = 161 322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15472 | 0.15472 | 0.15472 | 0.0 | 87.54 Neigh | 0.0021379 | 0.0021379 | 0.0021379 | 0.0 | 1.21 Comm | 0.0049562 | 0.0049562 | 0.0049562 | 0.0 | 2.80 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.02 Modify | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.10 Other | | 0.01472 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22661 ave 22661 max 22661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22661 Ave neighs/atom = 195.353 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 : 7619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7619 -410.5725 -410.5725 4.6739368 -79.683987 62.705276 31.000521 -410.5725 0 7700 -410.5725 -410.5725 -2.0528982 -0.66696942 -2.8179415 -2.6737838 -410.5725 0 7800 -410.5725 -410.5725 -0.035622525 -0.011877404 -0.10777141 0.012781235 -410.5725 0 7900 -410.5725 -410.5725 0.00027217525 3.0941313e-05 0.0010440502 -0.00025846573 -410.5725 0 8000 -410.5725 -410.5725 -7.2689826e-06 -1.0841704e-05 -3.3191186e-06 -7.646125e-06 -410.5725 0 8100 -410.5725 -410.5725 2.9180133e-08 1.1851385e-08 6.6941495e-08 8.7475197e-09 -410.5725 0 8200 -410.5725 -410.5725 9.8580178e-10 1.6837096e-09 -1.7566406e-09 3.0303364e-09 -410.5725 0 8224 -410.5725 -410.5725 -7.6341153e-10 7.7000916e-11 -9.0980218e-10 -1.4574333e-09 -410.5725 0 Loop time of 0.703264 on 1 procs for 605 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.572495905 -410.572504659 -410.572504659 Force two-norm initial, final = 0.091085 2.12638e-12 Force max component initial, final = 0.0681621 1.24668e-12 Final line search alpha, max atom move = 1 1.24668e-12 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61958 | 0.61958 | 0.61958 | 0.0 | 88.10 Neigh | 0.0016983 | 0.0016983 | 0.0016983 | 0.0 | 0.24 Comm | 0.019406 | 0.019406 | 0.019406 | 0.0 | 2.76 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.09 Other | | 0.06183 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22661 ave 22661 max 22661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22661 Ave neighs/atom = 195.353 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 : 8224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8224 -410.56915 -410.56915 6.857888 -78.738024 62.991832 36.319855 -410.56915 0 8300 -410.56916 -410.56916 0.30686901 0.34044494 1.9510925 -1.3709304 -410.56916 0 8400 -410.56916 -410.56916 -0.10580297 -0.14688059 -0.073154473 -0.09737384 -410.56916 0 8500 -410.56916 -410.56916 -0.097233744 -0.19874278 -0.011369876 -0.081588579 -410.56916 0 8600 -410.56916 -410.56916 -0.044845788 -0.12493585 0.030096651 -0.039698169 -410.56916 0 8700 -410.56916 -410.56916 0.00031929102 0.0014202691 -0.013206544 0.012744148 -410.56916 0 8800 -410.56916 -410.56916 0.00027632843 0.00024412828 0.00029892785 0.00028592914 -410.56916 0 8866 -410.56916 -410.56916 -8.4882964e-05 -9.6005743e-05 -2.1588081e-05 -0.00013705507 -410.56916 0 Loop time of 0.782539 on 1 procs for 642 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.569152382 -410.569162626 -410.569162626 Force two-norm initial, final = 0.0921827 1.47977e-07 Force max component initial, final = 0.0673532 1.17236e-07 Final line search alpha, max atom move = 1 1.17236e-07 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68746 | 0.68746 | 0.68746 | 0.0 | 87.85 Neigh | 0.002244 | 0.002244 | 0.002244 | 0.0 | 0.29 Comm | 0.021983 | 0.021983 | 0.021983 | 0.0 | 2.81 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.09 Other | | 0.07002 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22893 ave 22893 max 22893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22893 Ave neighs/atom = 197.353 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 : 8866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8866 -410.56539 -410.56539 6.5702824 -77.666789 63.135944 34.241692 -410.56539 0 8900 -410.5654 -410.5654 4.4800779 1.4731055 1.0975561 10.869572 -410.5654 0 9000 -410.5654 -410.5654 0.30379129 0.46317921 0.52040516 -0.072210494 -410.5654 0 9100 -410.5654 -410.5654 -0.090879252 -0.085717145 -0.1075605 -0.079360111 -410.5654 0 9200 -410.5654 -410.5654 -0.017956104 -0.024499593 -0.026407285 -0.0029614331 -410.5654 0 9300 -410.5654 -410.5654 0.0029839263 0.015253432 0.0028209518 -0.0091226052 -410.5654 0 9400 -410.5654 -410.5654 0.0011517537 0.0010302366 0.001465167 0.00095985739 -410.5654 0 9441 -410.5654 -410.5654 -3.809304e-05 -3.6712979e-05 4.0189679e-05 -0.00011775582 -410.5654 0 Loop time of 0.697241 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 = -410.565386132 -410.565396726 -410.565396726 Force two-norm initial, final = 0.0911009 1.83688e-07 Force max component initial, final = 0.0664371 1.00728e-07 Final line search alpha, max atom move = 1 1.00728e-07 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61163 | 0.61163 | 0.61163 | 0.0 | 87.72 Neigh | 0.0035262 | 0.0035262 | 0.0035262 | 0.0 | 0.51 Comm | 0.019621 | 0.019621 | 0.019621 | 0.0 | 2.81 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.09 Other | | 0.06168 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22909 ave 22909 max 22909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22909 Ave neighs/atom = 197.491 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9441 -410.56123 -410.56123 10.994408 -76.473784 63.201403 46.255605 -410.56123 0 9500 -410.56124 -410.56124 0.3682542 1.0640515 0.52492464 -0.4842135 -410.56124 0 9600 -410.56124 -410.56124 -0.40042292 -0.29526399 -0.59842633 -0.30757844 -410.56124 0 9700 -410.56124 -410.56124 -0.097563996 -0.14682399 0.039773873 -0.18564187 -410.56124 0 9800 -410.56124 -410.56124 -0.017137806 -0.015146043 -0.020656801 -0.015610574 -410.56124 0 9900 -410.56124 -410.56124 -0.0080853351 -0.014376014 0.0027523467 -0.012632337 -410.56124 0 10000 -410.56124 -410.56124 -0.0044529446 -0.0090779843 7.1190529e-05 -0.0043520401 -410.56124 0 10100 -410.56124 -410.56124 -0.0015063177 9.8555425e-05 -0.0020331253 -0.0025843833 -410.56124 0 10164 -410.56124 -410.56124 1.346889e-05 8.2260967e-05 -7.699791e-05 3.5143612e-05 -410.56124 0 Loop time of 0.899414 on 1 procs for 723 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.561225186 -410.561238948 -410.561238948 Force two-norm initial, final = 0.094391 2.70896e-07 Force max component initial, final = 0.0654169 7.03727e-08 Final line search alpha, max atom move = 1 7.03727e-08 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78859 | 0.78859 | 0.78859 | 0.0 | 87.68 Neigh | 0.0036247 | 0.0036247 | 0.0036247 | 0.0 | 0.40 Comm | 0.025313 | 0.025313 | 0.025313 | 0.0 | 2.81 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.09 Other | | 0.08091 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22909 ave 22909 max 22909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22909 Ave neighs/atom = 197.491 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 : 10164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10164 -410.55671 -410.55671 12.841675 -75.142165 63.15574 50.511452 -410.55671 0 10200 -410.55672 -410.55672 0.5730969 1.2369564 0.84566268 -0.36332834 -410.55672 0 10300 -410.55672 -410.55672 -0.08654436 -0.15489049 -0.11414742 0.0094048251 -410.55672 0 10400 -410.55672 -410.55672 -0.047947564 -0.06296406 -0.0059660219 -0.074912609 -410.55672 0 10478 -410.55672 -410.55672 0.011672474 0.049141936 -0.036656815 0.022532301 -410.55672 0 Loop time of 0.397569 on 1 procs for 314 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.55670517 -410.556720628 -410.556720628 Force two-norm initial, final = 0.0953121 5.8084e-05 Force max component initial, final = 0.0642784 4.20404e-05 Final line search alpha, max atom move = 1 4.20404e-05 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34912 | 0.34912 | 0.34912 | 0.0 | 87.81 Neigh | 0.0013571 | 0.0013571 | 0.0013571 | 0.0 | 0.34 Comm | 0.010942 | 0.010942 | 0.010942 | 0.0 | 2.75 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.10 Other | | 0.0357 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22909 ave 22909 max 22909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22909 Ave neighs/atom = 197.491 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 : 10478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10478 -410.55186 -410.55186 14.622006 -73.643822 62.98832 54.52152 -410.55186 0 10500 -410.55187 -410.55187 6.4771737 12.426111 4.1750116 2.8303985 -410.55187 0 10600 -410.55187 -410.55187 -0.016556995 0.059953316 0.086275154 -0.19589945 -410.55187 0 10700 -410.55187 -410.55187 -0.080519102 -0.030003743 -0.088340542 -0.12321302 -410.55187 0 10800 -410.55187 -410.55187 -0.01518529 -0.035045502 0.0039840211 -0.014494389 -410.55187 0 10900 -410.55187 -410.55187 0.00052988861 0.0025287757 0.0010290878 -0.0019681976 -410.55187 0 11000 -410.55187 -410.55187 0.00010702547 0.0001227997 0.00015808711 4.0189611e-05 -410.55187 0 11100 -410.55187 -410.55187 2.2895009e-06 2.6335806e-06 2.1857648e-06 2.0491572e-06 -410.55187 0 11200 -410.55187 -410.55187 -2.2447795e-09 -1.1974672e-09 -5.0919169e-09 -4.449545e-10 -410.55187 0 11300 -410.55187 -410.55187 -9.3400063e-09 6.8995847e-10 -2.6815305e-08 -1.8946725e-09 -410.55187 0 11400 -410.55187 -410.55187 9.8546426e-10 1.982243e-12 -3.1300581e-10 3.2674163e-09 -410.55187 0 11437 -410.55187 -410.55187 -4.226245e-09 -5.6570299e-09 -3.4794195e-09 -3.5422856e-09 -410.55187 0 Loop time of 1.15909 on 1 procs for 959 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.551855507 -410.55187265 -410.55187265 Force two-norm initial, final = 0.0961204 6.68747e-12 Force max component initial, final = 0.0629973 4.83958e-12 Final line search alpha, max atom move = 1 4.83958e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0193 | 1.0193 | 1.0193 | 0.0 | 87.94 Neigh | 0.0035985 | 0.0035985 | 0.0035985 | 0.0 | 0.31 Comm | 0.03221 | 0.03221 | 0.03221 | 0.0 | 2.78 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.02 Modify | 0.0010989 | 0.0010989 | 0.0010989 | 0.0 | 0.09 Other | | 0.1027 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22909 ave 22909 max 22909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22909 Ave neighs/atom = 197.491 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 : 11437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11437 -410.54671 -410.54671 16.301191 -72.129145 62.812501 58.220219 -410.54671 0 11500 -410.54673 -410.54673 1.387671 -0.62768915 -0.085029867 4.8757319 -410.54673 0 11600 -410.54673 -410.54673 -0.74535522 -1.0732824 -1.4451684 0.28238512 -410.54673 0 11700 -410.54673 -410.54673 0.033813422 0.060544722 0.025237386 0.015658159 -410.54673 0 11800 -410.54673 -410.54673 0.045784135 0.035372548 0.033121845 0.068858013 -410.54673 0 11900 -410.54673 -410.54673 4.9777248e-07 6.0107534e-05 -3.7133028e-05 -2.1481188e-05 -410.54673 0 12000 -410.54673 -410.54673 1.4322253e-08 9.164031e-07 -8.4307496e-07 -3.0361381e-08 -410.54673 0 12100 -410.54673 -410.54673 -4.20248e-08 -1.2146313e-07 8.0258738e-08 -8.4870009e-08 -410.54673 0 12200 -410.54673 -410.54673 -5.895204e-09 -2.6610635e-08 1.3762044e-08 -4.837021e-09 -410.54673 0 12265 -410.54673 -410.54673 5.2402131e-09 3.1372993e-09 1.6684461e-09 1.0914894e-08 -410.54673 0 Loop time of 0.984332 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 = -410.546707058 -410.54672588 -410.54672588 Force two-norm initial, final = 0.0969073 1.00237e-11 Force max component initial, final = 0.0617022 9.33687e-12 Final line search alpha, max atom move = 1 9.33687e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86749 | 0.86749 | 0.86749 | 0.0 | 88.13 Neigh | 0.0022531 | 0.0022531 | 0.0022531 | 0.0 | 0.23 Comm | 0.027099 | 0.027099 | 0.027099 | 0.0 | 2.75 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.09 Other | | 0.08647 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22909 ave 22909 max 22909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22909 Ave neighs/atom = 197.491 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 : 12265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12265 -410.54129 -410.54129 17.060423 -70.454576 62.52194 59.113905 -410.54129 0 12300 -410.54131 -410.54131 0.72002432 -1.5286085 0.085966278 3.6027151 -410.54131 0 12400 -410.54131 -410.54131 0.28041713 0.11309497 0.08186891 0.64628752 -410.54131 0 12500 -410.54131 -410.54131 0.080987087 0.17033169 0.27504746 -0.20241788 -410.54131 0 12600 -410.54131 -410.54131 -0.13241951 -0.1633446 -0.17704643 -0.056867493 -410.54131 0 12700 -410.54131 -410.54131 -0.031443491 -0.014362526 -0.0011395112 -0.078828435 -410.54131 0 12800 -410.54131 -410.54131 0.001818494 0.00097929305 0.00095437797 0.003521811 -410.54131 0 12900 -410.54131 -410.54131 -0.00027379035 -0.00022932674 -0.00023369374 -0.00035835059 -410.54131 0 13000 -410.54131 -410.54131 3.3356368e-05 2.9448656e-05 3.1927384e-05 3.8693064e-05 -410.54131 0 13100 -410.54131 -410.54131 -1.9760351e-09 2.8746332e-09 -1.1131448e-08 2.3287094e-09 -410.54131 0 13139 -410.54131 -410.54131 2.9453791e-08 2.7003279e-08 1.4301421e-08 4.7056674e-08 -410.54131 0 Loop time of 1.0252 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 = -410.541290545 -410.541309502 -410.541309502 Force two-norm initial, final = 0.0963693 4.81793e-11 Force max component initial, final = 0.0602705 4.0254e-11 Final line search alpha, max atom move = 1 4.0254e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90137 | 0.90137 | 0.90137 | 0.0 | 87.92 Neigh | 0.004678 | 0.004678 | 0.004678 | 0.0 | 0.46 Comm | 0.028349 | 0.028349 | 0.028349 | 0.0 | 2.77 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00091577 | 0.00091577 | 0.00091577 | 0.0 | 0.09 Other | | 0.0897 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22909 ave 22909 max 22909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22909 Ave neighs/atom = 197.491 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13139 -410.53563 -410.53563 19.515524 -68.695534 62.179405 65.062702 -410.53563 0 13200 -410.53565 -410.53565 0.70805164 0.13226693 1.0902957 0.90159225 -410.53565 0 13272 -410.53565 -410.53565 -0.052782031 -0.087319504 -0.073750442 0.0027238522 -410.53565 0 Loop time of 0.164009 on 1 procs for 133 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.535632539 -410.535654584 -410.535654584 Force two-norm initial, final = 0.0981934 0.000150236 Force max component initial, final = 0.0587664 7.47043e-05 Final line search alpha, max atom move = 1 7.47043e-05 Iterations, force evaluations = 133 266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14041 | 0.14041 | 0.14041 | 0.0 | 85.61 Neigh | 0.0045209 | 0.0045209 | 0.0045209 | 0.0 | 2.76 Comm | 0.0047424 | 0.0047424 | 0.0047424 | 0.0 | 2.89 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.09 Other | | 0.01417 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22909 ave 22909 max 22909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22909 Ave neighs/atom = 197.491 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13272 -410.52977 -410.52977 20.866037 -66.892505 61.667519 67.823096 -410.52977 0 13300 -410.52979 -410.52979 1.0441621 2.3592948 1.6130716 -0.83987987 -410.52979 0 13400 -410.52979 -410.52979 0.65332339 1.1442501 -0.15017138 0.96589148 -410.52979 0 13500 -410.52979 -410.52979 0.030442746 -0.012648379 0.077817083 0.026159535 -410.52979 0 13600 -410.52979 -410.52979 0.031740572 0.036190003 0.021904702 0.03712701 -410.52979 0 13700 -410.52979 -410.52979 8.9218344e-07 8.6357015e-07 6.6255724e-07 1.1504229e-06 -410.52979 0 13772 -410.52979 -410.52979 3.5479204e-07 3.4816847e-07 3.2612081e-07 3.9008685e-07 -410.52979 0 Loop time of 0.61631 on 1 procs for 500 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.529768598 -410.529792064 -410.529792064 Force two-norm initial, final = 0.0985183 5.38335e-10 Force max component initial, final = 0.0580209 3.33702e-10 Final line search alpha, max atom move = 1 3.33702e-10 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53817 | 0.53817 | 0.53817 | 0.0 | 87.32 Neigh | 0.0041685 | 0.0041685 | 0.0041685 | 0.0 | 0.68 Comm | 0.017431 | 0.017431 | 0.017431 | 0.0 | 2.83 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.10 Other | | 0.0558 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22909 ave 22909 max 22909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22909 Ave neighs/atom = 197.491 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13772 -410.52373 -410.52373 21.669881 -64.819175 61.237253 68.591566 -410.52373 0 13800 -410.52375 -410.52375 3.4498927 2.0682985 2.5628504 5.7185291 -410.52375 0 13900 -410.52375 -410.52375 0.031434329 -0.066030764 0.060136801 0.10019695 -410.52375 0 14000 -410.52375 -410.52375 0.058537204 0.10279819 -0.079844655 0.15265808 -410.52375 0 14100 -410.52375 -410.52375 0.0033975367 0.0050429549 0.0010909708 0.0040586844 -410.52375 0 14164 -410.52375 -410.52375 -2.1510072e-05 -0.00015211379 -1.5663435e-05 0.00010324701 -410.52375 0 Loop time of 0.463725 on 1 procs for 392 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.523726581 -410.523749815 -410.523749815 Force two-norm initial, final = 0.0977694 1.96509e-07 Force max component initial, final = 0.0586793 1.30141e-07 Final line search alpha, max atom move = 1 1.30141e-07 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40382 | 0.40382 | 0.40382 | 0.0 | 87.08 Neigh | 0.0053842 | 0.0053842 | 0.0053842 | 0.0 | 1.16 Comm | 0.013219 | 0.013219 | 0.013219 | 0.0 | 2.85 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.09 Other | | 0.04081 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22909 ave 22909 max 22909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22909 Ave neighs/atom = 197.491 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 : 14164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14164 -410.51753 -410.51753 22.455766 -62.760869 60.689615 69.438553 -410.51753 0 14200 -410.51755 -410.51755 -0.79911719 0.46662869 -2.4032925 -0.46068778 -410.51755 0 14300 -410.51755 -410.51755 0.65994659 0.35597027 0.88876436 0.73510514 -410.51755 0 14400 -410.51755 -410.51755 -0.079817418 0.00089506619 -0.15571845 -0.084628868 -410.51755 0 14500 -410.51755 -410.51755 -0.0048434031 -0.011824541 -0.00039210302 -0.0023135658 -410.51755 0 14600 -410.51755 -410.51755 -1.1056277e-07 -1.4235747e-06 -1.9018273e-06 2.9937137e-06 -410.51755 0 14621 -410.51755 -410.51755 9.8545668e-07 -1.3043713e-06 5.969089e-06 -1.7083476e-06 -410.51755 0 Loop time of 0.534799 on 1 procs for 457 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.517530384 -410.517554347 -410.517554347 Force two-norm initial, final = 0.0970407 7.86478e-09 Force max component initial, final = 0.0594047 5.10644e-09 Final line search alpha, max atom move = 1 5.10644e-09 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46913 | 0.46913 | 0.46913 | 0.0 | 87.72 Neigh | 0.002588 | 0.002588 | 0.002588 | 0.0 | 0.48 Comm | 0.015097 | 0.015097 | 0.015097 | 0.0 | 2.82 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.09 Other | | 0.04738 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22909 ave 22909 max 22909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22909 Ave neighs/atom = 197.491 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14621 -410.51121 -410.51121 23.583373 -60.61081 60.086538 71.274391 -410.51121 0 14700 -410.51123 -410.51123 0.15706015 -1.3044388 1.518753 0.25686626 -410.51123 0 14800 -410.51123 -410.51123 -0.32816327 -0.5086663 -0.17992916 -0.29589436 -410.51123 0 14900 -410.51123 -410.51123 -0.025797602 0.0288674 -0.069233839 -0.037026367 -410.51123 0 15000 -410.51123 -410.51123 0.020727929 -0.0041469557 0.08622047 -0.019889727 -410.51123 0 15100 -410.51123 -410.51123 -0.020981769 -0.02394576 -0.04867719 0.0096776421 -410.51123 0 15200 -410.51123 -410.51123 -4.835844e-05 0.00046015168 -0.00022417747 -0.00038104954 -410.51123 0 15300 -410.51123 -410.51123 4.946796e-05 5.4291088e-05 4.9374118e-05 4.4738674e-05 -410.51123 0 15400 -410.51123 -410.51123 1.4773186e-09 7.086677e-08 -1.5644869e-07 9.0013878e-08 -410.51123 0 15500 -410.51123 -410.51123 -4.5761549e-09 -2.0630187e-08 -1.3953248e-09 8.2970472e-09 -410.51123 0 15519 -410.51123 -410.51123 1.9733927e-09 -6.5310943e-09 7.5867073e-09 4.8645652e-09 -410.51123 0 Loop time of 1.10424 on 1 procs for 898 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.511208555 -410.511233332 -410.511233332 Force two-norm initial, final = 0.0968058 1.02341e-11 Force max component initial, final = 0.0609762 6.49039e-12 Final line search alpha, max atom move = 1 6.49039e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96794 | 0.96794 | 0.96794 | 0.0 | 87.66 Neigh | 0.0034463 | 0.0034463 | 0.0034463 | 0.0 | 0.31 Comm | 0.031194 | 0.031194 | 0.031194 | 0.0 | 2.82 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.02 Modify | 0.0011528 | 0.0011528 | 0.0011528 | 0.0 | 0.10 Other | | 0.1003 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22909 ave 22909 max 22909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22909 Ave neighs/atom = 197.491 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15519 -410.50479 -410.50479 24.63326 -58.374229 59.429511 72.844497 -410.50479 0 15600 -410.50481 -410.50481 4.860284 4.0850759 4.903985 5.5917911 -410.50481 0 15684 -410.50481 -410.50481 0.10037608 0.065531778 0.2207314 0.014865064 -410.50481 0 Loop time of 0.205286 on 1 procs for 165 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 = -410.504788251 -410.504813671 -410.504813671 Force two-norm initial, final = 0.0964109 0.000230319 Force max component initial, final = 0.0623205 0.000188838 Final line search alpha, max atom move = 1 0.000188838 Iterations, force evaluations = 165 330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.178 | 0.178 | 0.178 | 0.0 | 86.71 Neigh | 0.0030746 | 0.0030746 | 0.0030746 | 0.0 | 1.50 Comm | 0.0057404 | 0.0057404 | 0.0057404 | 0.0 | 2.80 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.01 Modify | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.09 Other | | 0.01826 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22909 ave 22909 max 22909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22909 Ave neighs/atom = 197.491 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15684 -410.4983 -410.4983 25.708733 -55.989594 58.943248 74.172547 -410.4983 0 15700 -410.49832 -410.49832 -0.16731556 1.4335688 -0.36337891 -1.5721365 -410.49832 0 15800 -410.49832 -410.49832 -0.085388305 -0.19357602 -0.04741526 -0.015173641 -410.49832 0 15900 -410.49832 -410.49832 -0.03942615 0.0054500748 -0.059624322 -0.064104203 -410.49832 0 16000 -410.49832 -410.49832 -0.0031650689 0.0002088297 -0.0044001282 -0.0053039083 -410.49832 0 16100 -410.49832 -410.49832 -0.0002394329 -0.00051800043 -5.3366297e-05 -0.00014693197 -410.49832 0 16200 -410.49832 -410.49832 -7.9032306e-06 -2.4265889e-06 -1.8067715e-05 -3.2153877e-06 -410.49832 0 16300 -410.49832 -410.49832 -5.7524993e-09 -1.2859959e-08 -2.6950868e-08 2.255333e-08 -410.49832 0 16320 -410.49832 -410.49832 -2.7524991e-08 -5.5413541e-09 -4.8833843e-08 -2.8199777e-08 -410.49832 0 Loop time of 0.803192 on 1 procs for 636 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.498295546 -410.498321463 -410.498321463 Force two-norm initial, final = 0.095935 4.93745e-11 Force max component initial, final = 0.0634578 4.17787e-11 Final line search alpha, max atom move = 1 4.17787e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69867 | 0.69867 | 0.69867 | 0.0 | 86.99 Neigh | 0.007791 | 0.007791 | 0.007791 | 0.0 | 0.97 Comm | 0.023189 | 0.023189 | 0.023189 | 0.0 | 2.89 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.09 Other | | 0.07263 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22909 ave 22909 max 22909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22909 Ave neighs/atom = 197.491 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 : 16320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16320 -410.49176 -410.49176 26.525179 -53.656521 57.970159 75.261899 -410.49176 0 16400 -410.49178 -410.49178 4.2636534 2.9491402 3.1857689 6.6560511 -410.49178 0 16500 -410.49178 -410.49178 0.40138426 -0.058425344 0.68384961 0.57872851 -410.49178 0 16600 -410.49178 -410.49178 0.0099610756 0.0013132508 0.037492707 -0.0089227308 -410.49178 0 16644 -410.49178 -410.49178 -0.0004892764 0.0036934195 -0.00063064548 -0.0045306032 -410.49178 0 Loop time of 0.401703 on 1 procs for 324 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.491755646 -410.491781671 -410.491781671 Force two-norm initial, final = 0.0951729 1.01662e-05 Force max component initial, final = 0.0643909 3.87613e-06 Final line search alpha, max atom move = 1 3.87613e-06 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34731 | 0.34731 | 0.34731 | 0.0 | 86.46 Neigh | 0.007344 | 0.007344 | 0.007344 | 0.0 | 1.83 Comm | 0.011402 | 0.011402 | 0.011402 | 0.0 | 2.84 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.09 Other | | 0.03523 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22909 ave 22909 max 22909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22909 Ave neighs/atom = 197.491 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 : 16644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16644 -410.48519 -410.48519 26.548517 -51.190533 57.181792 73.654291 -410.48519 0 16700 -410.48522 -410.48522 -1.7592823 -5.2642098 1.7130286 -1.7266658 -410.48522 0 16800 -410.48522 -410.48522 -0.32539295 -0.58734124 0.1918375 -0.58067512 -410.48522 0 16900 -410.48522 -410.48522 -0.70028841 -1.119696 -1.0395669 0.058397645 -410.48522 0 17000 -410.48522 -410.48522 -1.7924717 -3.0408042 0.28345435 -2.6200653 -410.48522 0 17100 -410.48522 -410.48522 0.10178844 0.1103553 0.090548203 0.10446183 -410.48522 0 17200 -410.48522 -410.48522 0.0039919855 0.00087254561 0.015657918 -0.0045545074 -410.48522 0 17277 -410.48522 -410.48522 -0.00098265638 0.00062859591 -0.0010628341 -0.0025137309 -410.48522 0 Loop time of 0.794599 on 1 procs for 633 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.485191371 -410.485216248 -410.485216248 Force two-norm initial, final = 0.0928796 2.47081e-06 Force max component initial, final = 0.0630167 2.15065e-06 Final line search alpha, max atom move = 1 2.15065e-06 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69775 | 0.69775 | 0.69775 | 0.0 | 87.81 Neigh | 0.0017128 | 0.0017128 | 0.0017128 | 0.0 | 0.22 Comm | 0.022013 | 0.022013 | 0.022013 | 0.0 | 2.77 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.09 Other | | 0.07224 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22909 ave 22909 max 22909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22909 Ave neighs/atom = 197.491 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17277 -410.47862 -410.47862 27.268747 -48.671258 56.365436 74.112061 -410.47862 0 17300 -410.47865 -410.47865 0.50590235 -0.79590076 0.5338251 1.7797827 -410.47865 0 17400 -410.47865 -410.47865 -0.034003821 -0.037223498 -0.016335687 -0.048452277 -410.47865 0 17476 -410.47865 -410.47865 0.025076289 0.037403863 0.002340224 0.035484781 -410.47865 0 Loop time of 0.241692 on 1 procs for 199 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 = -410.478622899 -410.478647732 -410.478647732 Force two-norm initial, final = 0.0917842 4.42498e-05 Force max component initial, final = 0.0634094 3.20043e-05 Final line search alpha, max atom move = 1 3.20043e-05 Iterations, force evaluations = 199 398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20921 | 0.20921 | 0.20921 | 0.0 | 86.56 Neigh | 0.0043199 | 0.0043199 | 0.0043199 | 0.0 | 1.79 Comm | 0.0069296 | 0.0069296 | 0.0069296 | 0.0 | 2.87 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.02 Modify | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.08 Other | | 0.02101 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22909 ave 22909 max 22909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22909 Ave neighs/atom = 197.491 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17476 -410.47207 -410.47207 27.956363 -46.043685 55.517505 74.395268 -410.47207 0 17500 -410.4721 -410.4721 1.5656542 14.033278 -2.6632754 -6.6730401 -410.4721 0 17600 -410.4721 -410.4721 0.011206218 0.029041581 -0.040487539 0.045064613 -410.4721 0 17700 -410.4721 -410.4721 0.012378384 0.0037512389 0.011110341 0.02227357 -410.4721 0 17800 -410.4721 -410.4721 -0.00022792249 -0.00038841621 -0.00041027973 0.00011492848 -410.4721 0 17900 -410.4721 -410.4721 2.534951e-06 4.32965e-06 1.1775411e-06 2.0976618e-06 -410.4721 0 18000 -410.4721 -410.4721 1.7555319e-08 6.1537539e-09 2.2872213e-08 2.363999e-08 -410.4721 0 18002 -410.4721 -410.4721 1.4989706e-08 7.7279808e-08 6.2182852e-08 -9.4493543e-08 -410.4721 0 Loop time of 0.631195 on 1 procs for 526 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.472073688 -410.47209832 -410.47209832 Force two-norm initial, final = 0.0905614 1.29478e-10 Force max component initial, final = 0.0636529 8.08481e-11 Final line search alpha, max atom move = 1 8.08481e-11 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54843 | 0.54843 | 0.54843 | 0.0 | 86.89 Neigh | 0.0086949 | 0.0086949 | 0.0086949 | 0.0 | 1.38 Comm | 0.01797 | 0.01797 | 0.01797 | 0.0 | 2.85 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.10 Other | | 0.05538 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22909 ave 22909 max 22909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22909 Ave neighs/atom = 197.491 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 : 18002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18002 -410.46556 -410.46556 28.534716 -43.425085 54.632124 74.397111 -410.46556 0 18100 -410.46559 -410.46559 -0.7256114 -1.7232926 -1.5280876 1.0745459 -410.46559 0 18200 -410.46559 -410.46559 -0.12305744 -0.13504176 -0.36133052 0.12719996 -410.46559 0 18300 -410.46559 -410.46559 -0.044296315 0.053441642 -0.16638918 -0.019941404 -410.46559 0 18400 -410.46559 -410.46559 0.0099627774 0.0052894205 0.019282603 0.005316309 -410.46559 0 18500 -410.46559 -410.46559 0.0012908003 0.00087481495 -0.00080186625 0.0037994523 -410.46559 0 18510 -410.46559 -410.46559 -0.0063711852 -0.006858777 -0.010452545 -0.0018022335 -410.46559 0 Loop time of 0.585994 on 1 procs for 508 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.465564966 -410.465589273 -410.465589273 Force two-norm initial, final = 0.0891876 1.0974e-05 Force max component initial, final = 0.0636556 8.94331e-06 Final line search alpha, max atom move = 1 8.94331e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51439 | 0.51439 | 0.51439 | 0.0 | 87.78 Neigh | 0.003587 | 0.003587 | 0.003587 | 0.0 | 0.61 Comm | 0.016435 | 0.016435 | 0.016435 | 0.0 | 2.80 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.10 Other | | 0.05088 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22909 ave 22909 max 22909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22909 Ave neighs/atom = 197.491 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18510 -410.45912 -410.45912 29.077228 -40.713613 53.710047 74.235251 -410.45912 0 18600 -410.45914 -410.45914 -0.66153767 0.03690266 -1.8092507 -0.21226497 -410.45914 0 18688 -410.45914 -410.45914 -0.095781512 -0.18784332 -0.024439348 -0.075061866 -410.45914 0 Loop time of 0.210627 on 1 procs for 178 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 = -410.459117061 -410.459140912 -410.459140912 Force two-norm initial, final = 0.0876946 0.000184822 Force max component initial, final = 0.0635183 0.000160735 Final line search alpha, max atom move = 1 0.000160735 Iterations, force evaluations = 178 356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18384 | 0.18384 | 0.18384 | 0.0 | 87.28 Neigh | 0.0022769 | 0.0022769 | 0.0022769 | 0.0 | 1.08 Comm | 0.0059335 | 0.0059335 | 0.0059335 | 0.0 | 2.82 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Modify | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.09 Other | | 0.01837 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22909 ave 22909 max 22909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22909 Ave neighs/atom = 197.491 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18688 -410.45275 -410.45275 29.485031 -38.117151 52.758415 73.813831 -410.45275 0 18700 -410.45277 -410.45277 2.459422 0.36790043 4.4220573 2.5883082 -410.45277 0 18800 -410.45277 -410.45277 0.02404293 0.099378229 -0.060750864 0.033501424 -410.45277 0 18900 -410.45277 -410.45277 -0.0017359633 -0.013576289 -0.0027802567 0.011148656 -410.45277 0 19000 -410.45277 -410.45277 -0.00019296722 0.011996725 -0.0092502892 -0.0033253375 -410.45277 0 19100 -410.45277 -410.45277 -8.5848961e-07 -9.5532546e-05 -0.00010410826 0.00019706534 -410.45277 0 19199 -410.45277 -410.45277 -8.9235918e-09 -3.4879809e-08 4.3490999e-08 -3.5381966e-08 -410.45277 0 Loop time of 0.606595 on 1 procs for 511 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.452749368 -410.452772626 -410.452772626 Force two-norm initial, final = 0.086097 2.79728e-10 Force max component initial, final = 0.063159 6.25112e-11 Final line search alpha, max atom move = 1 6.25112e-11 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53179 | 0.53179 | 0.53179 | 0.0 | 87.67 Neigh | 0.0035422 | 0.0035422 | 0.0035422 | 0.0 | 0.58 Comm | 0.016865 | 0.016865 | 0.016865 | 0.0 | 2.78 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.09 Other | | 0.05376 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22909 ave 22909 max 22909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22909 Ave neighs/atom = 197.491 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19199 -410.44648 -410.44648 30.030357 -35.095765 51.822961 73.363874 -410.44648 0 19200 -410.44648 -410.44648 -30.031046 -53.891227 -14.381596 -21.820314 -410.44648 0 19300 -410.4465 -410.4465 0.0038410616 1.1632804 -0.82703874 -0.32471851 -410.4465 0 19400 -410.4465 -410.4465 0.034332587 0.03331682 0.042670811 0.027010131 -410.4465 0 19500 -410.4465 -410.4465 -0.00090450666 -0.0011729574 -0.00052014748 -0.0010204151 -410.4465 0 19524 -410.4465 -410.4465 5.2846234e-05 0.00021545306 -0.00035526868 0.00029835432 -410.4465 0 Loop time of 0.382054 on 1 procs for 325 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.446480256 -410.446502864 -410.446502864 Force two-norm initial, final = 0.0843834 4.88852e-07 Force max component initial, final = 0.0627752 3.03991e-07 Final line search alpha, max atom move = 1 3.03991e-07 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33218 | 0.33218 | 0.33218 | 0.0 | 86.95 Neigh | 0.0053675 | 0.0053675 | 0.0053675 | 0.0 | 1.40 Comm | 0.01084 | 0.01084 | 0.01084 | 0.0 | 2.84 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.09 Other | | 0.03325 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22909 ave 22909 max 22909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22909 Ave neighs/atom = 197.491 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 : 19524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19524 -410.44033 -410.44033 30.435972 -32.207619 50.843132 72.672402 -410.44033 0 19600 -410.44035 -410.44035 -0.040334765 -0.066354116 -0.15209304 0.097442861 -410.44035 0 19700 -410.44035 -410.44035 0.15880147 -0.031811347 0.28321194 0.22500382 -410.44035 0 19800 -410.44035 -410.44035 0.017122476 0.035611627 0.0048476151 0.010908187 -410.44035 0 19900 -410.44035 -410.44035 -0.042984091 -0.054293058 -0.042182396 -0.032476819 -410.44035 0 20000 -410.44035 -410.44035 -0.00096477787 0.0015766571 -0.004761929 0.00029093829 -410.44035 0 20039 -410.44035 -410.44035 0.00074378095 0.00016140341 0.0022901118 -0.00022017234 -410.44035 0 Loop time of 0.649043 on 1 procs for 515 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.440327318 -410.440349159 -410.440349159 Force two-norm initial, final = 0.0825791 2.11014e-06 Force max component initial, final = 0.0621848 1.95961e-06 Final line search alpha, max atom move = 1 1.95961e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56906 | 0.56906 | 0.56906 | 0.0 | 87.68 Neigh | 0.0029581 | 0.0029581 | 0.0029581 | 0.0 | 0.46 Comm | 0.018187 | 0.018187 | 0.018187 | 0.0 | 2.80 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.09 Other | | 0.05814 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22909 ave 22909 max 22909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22909 Ave neighs/atom = 197.491 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20039 -410.43431 -410.43431 30.801263 -29.268514 49.849144 71.823158 -410.43431 0 20100 -410.43433 -410.43433 3.5331569 5.3483965 1.9187076 3.3323666 -410.43433 0 20200 -410.43433 -410.43433 -0.31919144 0.18687172 -0.051132926 -1.0933131 -410.43433 0 20300 -410.43433 -410.43433 0.025231727 0.079416125 0.0072708196 -0.010991762 -410.43433 0 20400 -410.43433 -410.43433 0.0073493491 -0.018852797 0.006667782 0.034233062 -410.43433 0 20500 -410.43433 -410.43433 -5.9699286e-05 -0.00076841604 0.0033617159 -0.0027723977 -410.43433 0 20575 -410.43433 -410.43433 -0.00020155658 0.0010694784 -0.0020752229 0.00040107482 -410.43433 0 Loop time of 0.679232 on 1 procs for 536 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.434307141 -410.434328136 -410.434328136 Force two-norm initial, final = 0.0806922 2.1069e-06 Force max component initial, final = 0.0614594 1.77577e-06 Final line search alpha, max atom move = 1 1.77577e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5926 | 0.5926 | 0.5926 | 0.0 | 87.25 Neigh | 0.0049541 | 0.0049541 | 0.0049541 | 0.0 | 0.73 Comm | 0.018886 | 0.018886 | 0.018886 | 0.0 | 2.78 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.09 Other | | 0.06205 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22909 ave 22909 max 22909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22909 Ave neighs/atom = 197.491 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20575 -410.42844 -410.42844 31.127555 -26.279385 48.833722 70.828329 -410.42844 0 20600 -410.42845 -410.42845 0.75249389 0.78894702 0.8133732 0.65516145 -410.42845 0 20700 -410.42846 -410.42846 0.46860735 -0.36830214 0.71096932 1.0631549 -410.42846 0 20800 -410.42846 -410.42846 0.040687405 0.053489318 0.0074058241 0.061167074 -410.42846 0 20900 -410.42846 -410.42846 0.011728151 0.023438413 0.024515721 -0.012769679 -410.42846 0 21000 -410.42846 -410.42846 -6.4533663e-06 -5.2978215e-06 -2.6862571e-06 -1.137602e-05 -410.42846 0 21100 -410.42846 -410.42846 -9.2159053e-07 -7.869528e-07 -8.6829302e-07 -1.1095258e-06 -410.42846 0 21141 -410.42846 -410.42846 1.1612436e-08 2.4541757e-08 3.1370899e-08 -2.1075349e-08 -410.42846 0 Loop time of 0.709 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 = -410.428435448 -410.428455527 -410.428455527 Force two-norm initial, final = 0.0787313 4.96122e-11 Force max component initial, final = 0.0606094 2.68448e-11 Final line search alpha, max atom move = 1 2.68448e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61993 | 0.61993 | 0.61993 | 0.0 | 87.44 Neigh | 0.0050306 | 0.0050306 | 0.0050306 | 0.0 | 0.71 Comm | 0.019791 | 0.019791 | 0.019791 | 0.0 | 2.79 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.09 Other | | 0.06344 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22909 ave 22909 max 22909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22909 Ave neighs/atom = 197.491 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21141 -410.42273 -410.42273 31.421319 -23.245035 47.813022 69.695969 -410.42273 0 21200 -410.42275 -410.42275 0.78548731 1.0694641 -0.3355263 1.6225242 -410.42275 0 21300 -410.42275 -410.42275 0.1081728 0.087470959 0.30723098 -0.070183545 -410.42275 0 21400 -410.42275 -410.42275 -0.015018798 -0.035343876 -0.0013711383 -0.0083413791 -410.42275 0 21500 -410.42275 -410.42275 0.00052607793 0.00050043057 0.00051323149 0.00056457174 -410.42275 0 21600 -410.42275 -410.42275 7.8740159e-07 -6.3004061e-07 2.2549952e-06 7.3725021e-07 -410.42275 0 21664 -410.42275 -410.42275 4.7631797e-09 1.9399951e-08 -1.2304099e-09 -3.8800023e-09 -410.42275 0 Loop time of 0.610414 on 1 procs for 523 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.422727086 -410.422746193 -410.422746193 Force two-norm initial, final = 0.0767149 1.73438e-11 Force max component initial, final = 0.0596417 1.66021e-11 Final line search alpha, max atom move = 1 1.66021e-11 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53557 | 0.53557 | 0.53557 | 0.0 | 87.74 Neigh | 0.0039921 | 0.0039921 | 0.0039921 | 0.0 | 0.65 Comm | 0.016945 | 0.016945 | 0.016945 | 0.0 | 2.78 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.09 Other | | 0.05328 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22901 ave 22901 max 22901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22901 Ave neighs/atom = 197.422 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21664 -410.4172 -410.4172 31.684531 -20.164561 46.780843 68.437311 -410.4172 0 21700 -410.41721 -410.41721 1.4475395 0.63310084 -0.43805327 4.1475711 -410.41721 0 21800 -410.41721 -410.41721 0.17232577 0.26120243 0.22024127 0.035533596 -410.41721 0 21900 -410.41721 -410.41721 -0.0075974751 0.0029448781 -0.087029375 0.061292071 -410.41721 0 22000 -410.41721 -410.41721 -0.00041826638 -0.00057122967 0.00034548642 -0.0010290559 -410.41721 0 22100 -410.41721 -410.41721 -3.208699e-05 -0.00010342611 4.3847715e-05 -3.6682573e-05 -410.41721 0 22200 -410.41721 -410.41721 -3.9485252e-06 -6.8653401e-06 6.8886622e-07 -5.6691017e-06 -410.41721 0 22300 -410.41721 -410.41721 -3.7266955e-06 -2.6331648e-05 -1.2391248e-05 2.7542809e-05 -410.41721 0 22400 -410.41721 -410.41721 -6.4368598e-07 1.0835325e-07 -1.3858117e-06 -6.5359945e-07 -410.41721 0 22500 -410.41721 -410.41721 -1.3042088e-08 -1.1385792e-08 -1.7803884e-08 -9.9365897e-09 -410.41721 0 22599 -410.41721 -410.41721 2.4340162e-08 3.8048818e-08 5.5465722e-08 -2.0494056e-08 -410.41721 0 Loop time of 1.13482 on 1 procs for 935 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.417196052 -410.417214141 -410.417214141 Force two-norm initial, final = 0.0746531 6.28797e-11 Force max component initial, final = 0.0585659 4.74655e-11 Final line search alpha, max atom move = 1 4.74655e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9972 | 0.9972 | 0.9972 | 0.0 | 87.87 Neigh | 0.003521 | 0.003521 | 0.003521 | 0.0 | 0.31 Comm | 0.031716 | 0.031716 | 0.031716 | 0.0 | 2.79 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.02 Modify | 0.0010545 | 0.0010545 | 0.0010545 | 0.0 | 0.09 Other | | 0.1011 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22901 ave 22901 max 22901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22901 Ave neighs/atom = 197.422 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22599 -410.41186 -410.41186 31.920566 -17.040937 45.741337 67.061298 -410.41186 0 22600 -410.41186 -410.41186 -20.907537 -43.701495 -9.4346469 -9.5864703 -410.41186 0 22700 -410.41187 -410.41187 0.082964357 0.24670741 0.037486825 -0.035301164 -410.41187 0 22800 -410.41187 -410.41187 -4.9452551e-05 0.028324611 0.043547958 -0.072020927 -410.41187 0 22900 -410.41187 -410.41187 0.039778428 0.021569339 0.039635747 0.058130198 -410.41187 0 23000 -410.41187 -410.41187 0.0023119308 0.0026529482 0.0039727956 0.00031004864 -410.41187 0 23100 -410.41187 -410.41187 0.0024136514 0.0017601198 0.0037830751 0.0016977593 -410.41187 0 23200 -410.41187 -410.41187 0.0010437819 0.00090140406 0.00058939441 0.0016405473 -410.41187 0 23300 -410.41187 -410.41187 0.00080994477 0.00032906757 0.0015807609 0.00052000578 -410.41187 0 23302 -410.41187 -410.41187 0.00020656798 0.0010029395 -0.0014008408 0.0010176052 -410.41187 0 Loop time of 0.868376 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 = -410.411855509 -410.411872547 -410.411872547 Force two-norm initial, final = 0.0725611 1.97214e-06 Force max component initial, final = 0.0573896 1.19881e-06 Final line search alpha, max atom move = 1 1.19881e-06 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76184 | 0.76184 | 0.76184 | 0.0 | 87.73 Neigh | 0.0037129 | 0.0037129 | 0.0037129 | 0.0 | 0.43 Comm | 0.024454 | 0.024454 | 0.024454 | 0.0 | 2.82 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.09 Other | | 0.07739 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22901 ave 22901 max 22901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22901 Ave neighs/atom = 197.422 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23302 -410.40672 -410.40672 32.133163 -13.874763 44.695536 65.578715 -410.40672 0 23400 -410.40673 -410.40673 -0.38680127 -1.5410741 -0.32247938 0.70314966 -410.40673 0 23500 -410.40673 -410.40673 0.0313684 0.0093785775 0.011919414 0.072807209 -410.40673 0 23600 -410.40673 -410.40673 0.027551521 0.040937849 -0.026349745 0.06806646 -410.40673 0 23700 -410.40673 -410.40673 -0.016756229 -0.0078645917 -0.040879176 -0.0015249198 -410.40673 0 23800 -410.40673 -410.40673 -0.0009232875 -0.0011345319 0.00052849144 -0.002163822 -410.40673 0 23900 -410.40673 -410.40673 -0.0022280155 0.0022457696 -0.00540626 -0.003523556 -410.40673 0 24000 -410.40673 -410.40673 -0.0005061951 -0.0010357933 -0.00039087219 -9.1919834e-05 -410.40673 0 24100 -410.40673 -410.40673 6.1687859e-06 3.6301995e-05 -2.0777208e-05 2.981571e-06 -410.40673 0 24200 -410.40673 -410.40673 6.4651589e-07 1.0703261e-06 -7.1872249e-08 9.410938e-07 -410.40673 0 24300 -410.40673 -410.40673 -7.1215599e-09 4.0586108e-09 -7.6612817e-09 -1.7762009e-08 -410.40673 0 24348 -410.40673 -410.40673 1.4105641e-09 -7.8186196e-09 7.3327328e-09 4.7175792e-09 -410.40673 0 Loop time of 1.25946 on 1 procs for 1046 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.406717812 -410.406733778 -410.406733778 Force two-norm initial, final = 0.0704552 1.01643e-11 Force max component initial, final = 0.0561221 6.69144e-12 Final line search alpha, max atom move = 1 6.69144e-12 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1072 | 1.1072 | 1.1072 | 0.0 | 87.91 Neigh | 0.0048676 | 0.0048676 | 0.0048676 | 0.0 | 0.39 Comm | 0.035327 | 0.035327 | 0.035327 | 0.0 | 2.80 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.0011635 | 0.0011635 | 0.0011635 | 0.0 | 0.09 Other | | 0.1107 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22869 ave 22869 max 22869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22869 Ave neighs/atom = 197.147 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24348 -410.40179 -410.40179 32.324903 -10.670619 43.649507 63.995821 -410.40179 0 24400 -410.40181 -410.40181 0.054257236 1.341541 0.078057275 -1.2568265 -410.40181 0 24500 -410.40181 -410.40181 0.10282415 -0.24977563 0.03112831 0.52711977 -410.40181 0 24600 -410.40181 -410.40181 -0.062029828 -0.031234317 -0.055808858 -0.09904631 -410.40181 0 24700 -410.40181 -410.40181 0.0024509791 0.088313942 -0.077366503 -0.0035945016 -410.40181 0 24800 -410.40181 -410.40181 0.0088179976 0.0050143492 0.019149443 0.002290201 -410.40181 0 24900 -410.40181 -410.40181 0.0072801115 0.017066207 0.0057247237 -0.00095059616 -410.40181 0 25000 -410.40181 -410.40181 0.00079495542 0.00064117355 0.0011405937 0.00060309904 -410.40181 0 25040 -410.40181 -410.40181 0.00069321784 0.00031699911 0.0021156457 -0.00035299133 -410.40181 0 Loop time of 0.871379 on 1 procs for 692 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.401794534 -410.401809414 -410.401809414 Force two-norm initial, final = 0.0683525 1.87526e-06 Force max component initial, final = 0.0547687 1.81062e-06 Final line search alpha, max atom move = 1 1.81062e-06 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76262 | 0.76262 | 0.76262 | 0.0 | 87.52 Neigh | 0.0057187 | 0.0057187 | 0.0057187 | 0.0 | 0.66 Comm | 0.02458 | 0.02458 | 0.02458 | 0.0 | 2.82 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.09 Other | | 0.07752 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22869 ave 22869 max 22869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22869 Ave neighs/atom = 197.147 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25040 -410.3971 -410.3971 32.500428 -7.4265564 42.603175 62.324667 -410.3971 0 25100 -410.39711 -410.39711 -0.7764045 -0.99601633 -1.54141 0.20821283 -410.39711 0 25200 -410.39711 -410.39711 -0.32041448 -0.46225543 -0.14732781 -0.35166021 -410.39711 0 25300 -410.39711 -410.39711 -0.015322504 -0.043767863 0.0073011457 -0.0095007956 -410.39711 0 25347 -410.39711 -410.39711 0.035993225 0.055524309 0.0070664951 0.045388871 -410.39711 0 Loop time of 0.363439 on 1 procs for 307 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.39709648 -410.397110273 -410.397110273 Force two-norm initial, final = 0.0662721 6.19245e-05 Force max component initial, final = 0.0533398 4.75215e-05 Final line search alpha, max atom move = 1 4.75215e-05 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31965 | 0.31965 | 0.31965 | 0.0 | 87.95 Neigh | 0.0017347 | 0.0017347 | 0.0017347 | 0.0 | 0.48 Comm | 0.010201 | 0.010201 | 0.010201 | 0.0 | 2.81 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.09 Other | | 0.03147 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22869 ave 22869 max 22869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22869 Ave neighs/atom = 197.147 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25347 -410.39263 -410.39263 32.696571 -4.0903508 41.560616 60.619447 -410.39263 0 25400 -410.39265 -410.39265 -0.52716505 -0.15841947 0.49680159 -1.9198773 -410.39265 0 25500 -410.39265 -410.39265 -0.25627819 -0.67293745 0.16548268 -0.2613798 -410.39265 0 25600 -410.39265 -410.39265 -0.14234826 0.013690633 -0.31643405 -0.12430137 -410.39265 0 25700 -410.39265 -410.39265 0.00099647137 0.0034044898 0.012301372 -0.012716448 -410.39265 0 25800 -410.39265 -410.39265 -0.00021881496 0.00011123761 -0.00036461987 -0.00040306262 -410.39265 0 25900 -410.39265 -410.39265 -8.8842498e-07 8.1833822e-07 -3.7509183e-06 2.6730511e-07 -410.39265 0 25985 -410.39265 -410.39265 8.7939557e-09 2.0773367e-08 -1.4253374e-09 7.0338373e-09 -410.39265 0 Loop time of 0.775415 on 1 procs for 638 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.392633719 -410.392646434 -410.392646434 Force two-norm initial, final = 0.0642638 2.88569e-11 Force max component initial, final = 0.0518816 1.77797e-11 Final line search alpha, max atom move = 1 1.77797e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68265 | 0.68265 | 0.68265 | 0.0 | 88.04 Neigh | 0.0021789 | 0.0021789 | 0.0021789 | 0.0 | 0.28 Comm | 0.021468 | 0.021468 | 0.021468 | 0.0 | 2.77 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.09 Other | | 0.0683 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22869 ave 22869 max 22869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22869 Ave neighs/atom = 197.147 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25985 -410.38842 -410.38842 32.81077 -0.8286451 40.508877 58.752078 -410.38842 0 26000 -410.38843 -410.38843 -23.924092 -19.668237 -29.62608 -22.477958 -410.38843 0 26100 -410.38843 -410.38843 -0.032011005 -0.048419374 0.028672097 -0.076285737 -410.38843 0 26200 -410.38843 -410.38843 0.06767704 0.079250159 0.079520179 0.044260783 -410.38843 0 26300 -410.38843 -410.38843 -0.010344268 -0.017985836 -0.012368813 -0.00067815487 -410.38843 0 26384 -410.38843 -410.38843 -0.0010355147 -0.0047885675 0.003640123 -0.0019580995 -410.38843 0 Loop time of 0.475692 on 1 procs for 399 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.388415602 -410.388427255 -410.388427255 Force two-norm initial, final = 0.0622552 6.62524e-06 Force max component initial, final = 0.0502845 4.09856e-06 Final line search alpha, max atom move = 1 4.09856e-06 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41783 | 0.41783 | 0.41783 | 0.0 | 87.84 Neigh | 0.0022278 | 0.0022278 | 0.0022278 | 0.0 | 0.47 Comm | 0.013158 | 0.013158 | 0.013158 | 0.0 | 2.77 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.02 Modify | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.09 Other | | 0.04196 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22869 ave 22869 max 22869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22869 Ave neighs/atom = 197.147 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26384 -410.38445 -410.38445 32.952441 2.5191425 39.472408 56.865773 -410.38445 0 26400 -410.38446 -410.38446 -1.390068 -0.92207469 -3.0845953 -0.16353404 -410.38446 0 26500 -410.38446 -410.38446 0.063944749 0.010020549 0.090101124 0.091712575 -410.38446 0 26526 -410.38446 -410.38446 0.023306187 0.009255777 0.027361011 0.033301773 -410.38446 0 Loop time of 0.175232 on 1 procs for 142 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.384450785 -410.384461395 -410.384461395 Force two-norm initial, final = 0.0603653 8.06702e-05 Force max component initial, final = 0.0486712 2.8503e-05 Final line search alpha, max atom move = 1 2.8503e-05 Iterations, force evaluations = 142 284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15311 | 0.15311 | 0.15311 | 0.0 | 87.37 Neigh | 0.0018778 | 0.0018778 | 0.0018778 | 0.0 | 1.07 Comm | 0.0048702 | 0.0048702 | 0.0048702 | 0.0 | 2.78 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.02 Modify | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.09 Other | | 0.01517 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22869 ave 22869 max 22869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22869 Ave neighs/atom = 197.147 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26526 -410.38075 -410.38075 33.114854 5.9198722 38.461965 54.962725 -410.38075 0 26600 -410.38076 -410.38076 0.42858077 0.2581403 1.0393849 -0.011782888 -410.38076 0 26700 -410.38076 -410.38076 0.013384667 0.0083580188 0.016187546 0.015608436 -410.38076 0 26800 -410.38076 -410.38076 0.0023040344 -3.2881941e-05 0.0028468141 0.0040981711 -410.38076 0 26840 -410.38076 -410.38076 0.0014571296 0.0028646532 -0.00079479243 0.002301528 -410.38076 0 Loop time of 0.381375 on 1 procs for 314 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.380747267 -410.380756855 -410.380756855 Force two-norm initial, final = 0.058623 3.53156e-06 Force max component initial, final = 0.0470435 2.45198e-06 Final line search alpha, max atom move = 1 2.45198e-06 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33347 | 0.33347 | 0.33347 | 0.0 | 87.44 Neigh | 0.0031657 | 0.0031657 | 0.0031657 | 0.0 | 0.83 Comm | 0.01078 | 0.01078 | 0.01078 | 0.0 | 2.83 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.09 Other | | 0.03356 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22869 ave 22869 max 22869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22869 Ave neighs/atom = 197.147 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26840 -410.37731 -410.37731 33.229699 9.3334216 37.407609 52.948068 -410.37731 0 26900 -410.37732 -410.37732 -1.0210927 -0.4790808 0.33380032 -2.9179977 -410.37732 0 27000 -410.37732 -410.37732 0.0031228248 -0.0045683781 0.023298133 -0.00936128 -410.37732 0 27100 -410.37732 -410.37732 -0.024955934 -0.040196801 -0.014352466 -0.020318535 -410.37732 0 27200 -410.37732 -410.37732 0.030043804 0.058971834 0.016712545 0.014447032 -410.37732 0 27212 -410.37732 -410.37732 0.0042666941 0.0036893165 0.00954677 -0.00043600414 -410.37732 0 Loop time of 0.450548 on 1 procs for 372 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.377312305 -410.377320959 -410.377320959 Force two-norm initial, final = 0.0569452 9.61985e-06 Force max component initial, final = 0.0453202 8.17156e-06 Final line search alpha, max atom move = 1 8.17156e-06 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39545 | 0.39545 | 0.39545 | 0.0 | 87.77 Neigh | 0.0023303 | 0.0023303 | 0.0023303 | 0.0 | 0.52 Comm | 0.012464 | 0.012464 | 0.012464 | 0.0 | 2.77 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.09 Other | | 0.03979 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22885 ave 22885 max 22885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22885 Ave neighs/atom = 197.284 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27212 -410.37415 -410.37415 33.370707 12.787129 36.401031 50.923961 -410.37415 0 27300 -410.37416 -410.37416 0.87897315 1.5546148 -0.51542334 1.597728 -410.37416 0 27400 -410.37416 -410.37416 0.19072491 -0.14906907 0.45514022 0.26610359 -410.37416 0 27500 -410.37416 -410.37416 0.021502698 -0.0098575544 0.05080764 0.023558007 -410.37416 0 27600 -410.37416 -410.37416 -0.011953105 -0.012125223 -0.022215499 -0.0015185919 -410.37416 0 27700 -410.37416 -410.37416 -0.00034285196 -0.00048911417 -0.0013858181 0.00084637639 -410.37416 0 27800 -410.37416 -410.37416 -1.427285e-05 -3.2593748e-05 -1.3370025e-05 3.1452218e-06 -410.37416 0 27900 -410.37416 -410.37416 -4.6566536e-07 -1.2169636e-08 -4.1229359e-07 -9.7253287e-07 -410.37416 0 27934 -410.37416 -410.37416 -6.3961621e-07 -7.5828381e-07 -4.4855954e-07 -7.1200527e-07 -410.37416 0 Loop time of 0.860032 on 1 procs for 722 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.374152672 -410.374160415 -410.374160415 Force two-norm initial, final = 0.0554705 1.42668e-09 Force max component initial, final = 0.0435888 6.49075e-10 Final line search alpha, max atom move = 1 6.49075e-10 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75424 | 0.75424 | 0.75424 | 0.0 | 87.70 Neigh | 0.0056384 | 0.0056384 | 0.0056384 | 0.0 | 0.66 Comm | 0.023775 | 0.023775 | 0.023775 | 0.0 | 2.76 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.09 Other | | 0.07545 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22885 ave 22885 max 22885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22885 Ave neighs/atom = 197.284 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 : 27934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27934 -410.37129 -410.37129 25.350626 3.7982564 26.235762 46.01786 -410.37129 0 28000 -410.3713 -410.3713 -1.39368 -0.59571486 -2.2497405 -1.3355848 -410.3713 0 28100 -410.3713 -410.3713 0.00019145309 0.12076986 0.11038266 -0.23057816 -410.3713 0 28200 -410.3713 -410.3713 -0.023135699 -0.045900183 -0.0048429365 -0.018663977 -410.3713 0 28300 -410.3713 -410.3713 -0.0026514601 -0.027345629 0.0008200295 0.018571219 -410.3713 0 28400 -410.3713 -410.3713 -1.4250208e-05 -1.6001336e-05 -0.00017146587 0.00014471658 -410.3713 0 28500 -410.3713 -410.3713 -1.7814676e-06 4.833925e-05 -1.5195801e-05 -3.8487852e-05 -410.3713 0 28600 -410.3713 -410.3713 -3.1349038e-08 -2.2120397e-07 1.4056793e-08 1.1310007e-07 -410.3713 0 28700 -410.3713 -410.3713 2.2693308e-09 -1.0999162e-07 1.9975592e-08 9.6824015e-08 -410.3713 0 28800 -410.3713 -410.3713 4.8642259e-10 3.6962527e-10 1.4452605e-09 -3.5561795e-10 -410.3713 0 28827 -410.3713 -410.3713 -9.4321149e-10 2.048142e-09 -1.410809e-09 -3.4669675e-09 -410.3713 0 Loop time of 1.09809 on 1 procs for 893 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.371289151 -410.37129516 -410.37129516 Force two-norm initial, final = 0.0461533 4.15276e-12 Force max component initial, final = 0.0393903 2.96766e-12 Final line search alpha, max atom move = 1 2.96766e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96489 | 0.96489 | 0.96489 | 0.0 | 87.87 Neigh | 0.0037301 | 0.0037301 | 0.0037301 | 0.0 | 0.34 Comm | 0.030169 | 0.030169 | 0.030169 | 0.0 | 2.75 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.0010397 | 0.0010397 | 0.0010397 | 0.0 | 0.09 Other | | 0.09806 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22885 ave 22885 max 22885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22885 Ave neighs/atom = 197.284 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28827 -410.36875 -410.36875 26.845395 9.44028 26.697256 44.39865 -410.36875 0 28900 -410.36875 -410.36875 0.4988775 0.30358136 0.43060403 0.76244709 -410.36875 0 29000 -410.36875 -410.36875 0.46665808 -0.09220449 0.89617477 0.59600395 -410.36875 0 29100 -410.36875 -410.36875 0.23072461 0.12353589 0.50516774 0.063470203 -410.36875 0 29200 -410.36875 -410.36875 0.029236997 0.13700226 -0.071050565 0.021759294 -410.36875 0 29300 -410.36875 -410.36875 -0.011211727 -0.0028091058 -0.015442057 -0.015384018 -410.36875 0 29345 -410.36875 -410.36875 0.0027757988 0.0014520132 0.0037464201 0.003128963 -410.36875 0 Loop time of 0.637673 on 1 procs for 518 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.368749123 -410.368754492 -410.368754492 Force two-norm initial, final = 0.0456775 4.51085e-06 Force max component initial, final = 0.038005 3.20696e-06 Final line search alpha, max atom move = 1 3.20696e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55969 | 0.55969 | 0.55969 | 0.0 | 87.77 Neigh | 0.0028701 | 0.0028701 | 0.0028701 | 0.0 | 0.45 Comm | 0.017731 | 0.017731 | 0.017731 | 0.0 | 2.78 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.09 Other | | 0.05669 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22861 ave 22861 max 22861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22861 Ave neighs/atom = 197.078 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 : 29345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29345 -410.36652 -410.36652 27.194735 13.335979 25.881291 42.366935 -410.36652 0 29400 -410.36653 -410.36653 0.50605922 -0.33709435 1.2858471 0.56942494 -410.36653 0 29500 -410.36653 -410.36653 0.27292184 -0.049457718 0.14160577 0.72661746 -410.36653 0 29600 -410.36653 -410.36653 0.17153142 0.11196193 0.24131004 0.1613223 -410.36653 0 29678 -410.36653 -410.36653 0.099542975 0.088147055 0.096416389 0.11406548 -410.36653 0 Loop time of 0.439063 on 1 procs for 333 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.366524454 -410.366529134 -410.366529134 Force two-norm initial, final = 0.0445142 0.000182194 Force max component initial, final = 0.0362666 9.7642e-05 Final line search alpha, max atom move = 1 9.7642e-05 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38337 | 0.38337 | 0.38337 | 0.0 | 87.32 Neigh | 0.0030737 | 0.0030737 | 0.0030737 | 0.0 | 0.70 Comm | 0.012297 | 0.012297 | 0.012297 | 0.0 | 2.80 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.09 Other | | 0.03984 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4747 ave 4747 max 4747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22861 ave 22861 max 22861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22861 Ave neighs/atom = 197.078 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29678 -410.36463 -410.36463 23.035996 10.282541 20.000969 38.824478 -410.36463 0 29700 -410.36463 -410.36463 -1.2409193 -4.3554219 0.18571724 0.44694677 -410.36463 0 29800 -410.36463 -410.36463 0.095884547 0.092294273 0.17169044 0.023668929 -410.36463 0 29900 -410.36463 -410.36463 0.028248837 0.057068133 0.019467935 0.0082104424 -410.36463 0 30000 -410.36463 -410.36463 0.00029432653 0.00080835522 -3.0491427e-05 0.00010511578 -410.36463 0 30063 -410.36463 -410.36463 0.001455002 0.0010909867 0.00063595433 0.002638065 -410.36463 0 Loop time of 0.473668 on 1 procs for 385 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.364627612 -410.364631147 -410.364631147 Force two-norm initial, final = 0.0388026 2.51889e-06 Force max component initial, final = 0.0332349 2.25827e-06 Final line search alpha, max atom move = 1 2.25827e-06 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41424 | 0.41424 | 0.41424 | 0.0 | 87.45 Neigh | 0.0041759 | 0.0041759 | 0.0041759 | 0.0 | 0.88 Comm | 0.013159 | 0.013159 | 0.013159 | 0.0 | 2.78 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.09 Other | | 0.04157 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22861 ave 22861 max 22861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22861 Ave neighs/atom = 197.078 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30063 -410.36309 -410.36309 18.262953 6.487124 13.411077 34.890657 -410.36309 0 30100 -410.36309 -410.36309 -0.32808184 -1.0426422 -0.02102442 0.079421075 -410.36309 0 30200 -410.36309 -410.36309 -0.017225601 -0.029479525 -0.0087460135 -0.013451265 -410.36309 0 30300 -410.36309 -410.36309 -0.0049832047 -0.012683904 0.0011163731 -0.0033820831 -410.36309 0 30400 -410.36309 -410.36309 -0.0016334851 -0.003409265 -0.00017322365 -0.0013179666 -410.36309 0 30436 -410.36309 -410.36309 -1.9094468e-05 -6.9573069e-05 3.1436465e-05 -1.91468e-05 -410.36309 0 Loop time of 0.486465 on 1 procs for 373 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.363091133 -410.363093708 -410.363093708 Force two-norm initial, final = 0.0327654 9.82332e-08 Force max component initial, final = 0.0298679 5.95583e-08 Final line search alpha, max atom move = 1 5.95583e-08 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42605 | 0.42605 | 0.42605 | 0.0 | 87.58 Neigh | 0.002063 | 0.002063 | 0.002063 | 0.0 | 0.42 Comm | 0.01365 | 0.01365 | 0.01365 | 0.0 | 2.81 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.09 Other | | 0.04417 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22861 ave 22861 max 22861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22861 Ave neighs/atom = 197.078 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30436 -410.36191 -410.36191 23.324564 17.659379 17.837357 34.476956 -410.36191 0 30500 -410.36191 -410.36191 0.068155122 0.17181767 -0.12385597 0.15650367 -410.36191 0 30600 -410.36191 -410.36191 0.019308189 -0.0046565516 0.018741204 0.043839915 -410.36191 0 30700 -410.36191 -410.36191 0.0001129227 0.00043573905 0.00031631673 -0.00041328769 -410.36191 0 30767 -410.36191 -410.36191 9.3623302e-05 0.00018452411 0.00018870445 -9.235865e-05 -410.36191 0 Loop time of 0.407054 on 1 procs for 331 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 = -410.361911205 -410.361913731 -410.361913731 Force two-norm initial, final = 0.0367535 3.68681e-07 Force max component initial, final = 0.0295142 1.61544e-07 Final line search alpha, max atom move = 1 1.61544e-07 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35648 | 0.35648 | 0.35648 | 0.0 | 87.57 Neigh | 0.0031338 | 0.0031338 | 0.0031338 | 0.0 | 0.77 Comm | 0.011378 | 0.011378 | 0.011378 | 0.0 | 2.80 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.10 Other | | 0.0356 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22877 ave 22877 max 22877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22877 Ave neighs/atom = 197.216 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30767 -410.36109 -410.36109 22.188145 19.366059 15.296764 31.901611 -410.36109 0 30800 -410.36109 -410.36109 0.090361437 -0.60430655 0.41467252 0.46071834 -410.36109 0 30900 -410.36109 -410.36109 0.016066301 -0.012500697 0.019659629 0.041039972 -410.36109 0 31000 -410.36109 -410.36109 -0.0027342088 -0.022351451 -0.0069031832 0.021052008 -410.36109 0 31019 -410.36109 -410.36109 0.0011055335 -0.0032059413 0.0056157955 0.00090674631 -410.36109 0 Loop time of 0.310575 on 1 procs for 252 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 = -410.361088352 -410.361090367 -410.361090367 Force two-norm initial, final = 0.0347087 1.23754e-05 Force max component initial, final = 0.02731 4.80759e-06 Final line search alpha, max atom move = 1 4.80759e-06 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27256 | 0.27256 | 0.27256 | 0.0 | 87.76 Neigh | 0.0017729 | 0.0017729 | 0.0017729 | 0.0 | 0.57 Comm | 0.0084856 | 0.0084856 | 0.0084856 | 0.0 | 2.73 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.03 Modify | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.09 Other | | 0.02738 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22877 ave 22877 max 22877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22877 Ave neighs/atom = 197.216 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31019 -410.36062 -410.36062 22.76825 23.676719 14.684292 29.943739 -410.36062 0 31100 -410.36063 -410.36063 0.089867817 -0.078081813 0.0088540765 0.33883119 -410.36063 0 31200 -410.36063 -410.36063 0.24536395 0.45654534 0.48372664 -0.20418013 -410.36063 0 31300 -410.36063 -410.36063 0.1809311 0.37052089 0.046241009 0.12603141 -410.36063 0 31400 -410.36063 -410.36063 -0.0024231554 -0.0015709759 -0.00065343458 -0.0050450558 -410.36063 0 31497 -410.36063 -410.36063 -1.1211164e-05 -0.00017572593 2.9660221e-05 0.00011243221 -410.36063 0 Loop time of 0.601465 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 = -410.360624857 -410.360626582 -410.360626582 Force two-norm initial, final = 0.0351515 2.72865e-07 Force max component initial, final = 0.0256343 1.50437e-07 Final line search alpha, max atom move = 1 1.50437e-07 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53028 | 0.53028 | 0.53028 | 0.0 | 88.17 Neigh | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.14 Comm | 0.016284 | 0.016284 | 0.016284 | 0.0 | 2.71 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.10 Other | | 0.05337 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22877 ave 22877 max 22877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22877 Ave neighs/atom = 197.216 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 : 31497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31497 -410.36052 -410.36052 22.613436 26.861239 13.230717 27.748352 -410.36052 0 31500 -410.36052 -410.36052 2.4462198 2.1774186 2.7071176 2.4541232 -410.36052 0 31600 -410.36052 -410.36052 0.33286612 0.11541785 0.22980548 0.65337503 -410.36052 0 31700 -410.36052 -410.36052 0.26130019 0.3925488 0.42345885 -0.032107075 -410.36052 0 31800 -410.36052 -410.36052 0.073484424 0.090110734 -0.0078606808 0.13820322 -410.36052 0 31900 -410.36052 -410.36052 -0.11513584 -0.044927707 -0.17525045 -0.12522936 -410.36052 0 31927 -410.36052 -410.36052 -0.0032078077 -0.01240305 -0.0042192345 0.0069988619 -410.36052 0 Loop time of 0.544827 on 1 procs for 430 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.360517793 -410.360519263 -410.360519263 Force two-norm initial, final = 0.0350606 1.72277e-05 Force max component initial, final = 0.0237553 1.06183e-05 Final line search alpha, max atom move = 1 1.06183e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47942 | 0.47942 | 0.47942 | 0.0 | 87.99 Neigh | 0.0013928 | 0.0013928 | 0.0013928 | 0.0 | 0.26 Comm | 0.015055 | 0.015055 | 0.015055 | 0.0 | 2.76 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.10 Other | | 0.04828 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22877 ave 22877 max 22877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22877 Ave neighs/atom = 197.216 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 : 31927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31927 -410.36078 -410.36078 26.813112 36.672592 16.651335 27.11541 -410.36078 0 32000 -410.36078 -410.36078 0.22384901 0.75983013 -0.1639597 0.075676611 -410.36078 0 32100 -410.36078 -410.36078 0.10324018 0.18211987 0.031165402 0.096435275 -410.36078 0 32200 -410.36078 -410.36078 0.0054798389 -0.0030310751 0.015248179 0.0042224128 -410.36078 0 32300 -410.36078 -410.36078 -1.2044754e-08 2.1319749e-06 -1.6690028e-05 1.4521919e-05 -410.36078 0 32372 -410.36078 -410.36078 4.2881494e-06 4.0052215e-06 3.8483508e-06 5.010876e-06 -410.36078 0 Loop time of 0.546143 on 1 procs for 445 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.360777506 -410.360778975 -410.360778975 Force two-norm initial, final = 0.0416481 6.54857e-09 Force max component initial, final = 0.0313958 4.28993e-09 Final line search alpha, max atom move = 1 4.28993e-09 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48258 | 0.48258 | 0.48258 | 0.0 | 88.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014842 | 0.014842 | 0.014842 | 0.0 | 2.72 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.09 Other | | 0.04814 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22877 ave 22877 max 22877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22877 Ave neighs/atom = 197.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32372 -410.36139 -410.36139 18.188245 26.831837 5.7237556 22.009144 -410.36139 0 32400 -410.36139 -410.36139 1.4300379 -1.3020878 2.0782616 3.5139399 -410.36139 0 32500 -410.36139 -410.36139 0.042051329 -0.12219265 0.17403576 0.074310881 -410.36139 0 32600 -410.36139 -410.36139 -0.034857412 0.094113757 -0.019441169 -0.17924482 -410.36139 0 32700 -410.36139 -410.36139 0.00046541494 0.0013753411 -7.6955362e-05 9.7859121e-05 -410.36139 0 32800 -410.36139 -410.36139 -2.5802266e-07 -1.8987395e-07 -1.8133936e-07 -4.0285468e-07 -410.36139 0 32900 -410.36139 -410.36139 2.0487112e-08 5.1608287e-08 2.3932648e-08 -1.4079599e-08 -410.36139 0 32918 -410.36139 -410.36139 1.3778928e-09 3.9063336e-09 3.3456355e-09 -3.1182908e-09 -410.36139 0 Loop time of 0.677764 on 1 procs for 546 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.36139118 -410.361392316 -410.361392316 Force two-norm initial, final = 0.0302759 7.96305e-12 Force max component initial, final = 0.0229715 3.34432e-12 Final line search alpha, max atom move = 1 3.34432e-12 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5984 | 0.5984 | 0.5984 | 0.0 | 88.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018514 | 0.018514 | 0.018514 | 0.0 | 2.73 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.09 Other | | 0.06011 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22877 ave 22877 max 22877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22877 Ave neighs/atom = 197.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32918 -410.36233 -410.36233 15.968189 26.727407 1.9777121 19.199449 -410.36233 0 33000 -410.36233 -410.36233 -0.0047152326 -0.011235975 0.014139862 -0.017049585 -410.36233 0 33100 -410.36233 -410.36233 -0.022307959 -0.0036470339 -0.040301284 -0.02297556 -410.36233 0 33200 -410.36233 -410.36233 -0.018768607 -0.02795703 -0.0096484509 -0.018700339 -410.36233 0 33300 -410.36233 -410.36233 0.00039218726 -0.0041526728 0.0043988825 0.00093035216 -410.36233 0 33400 -410.36233 -410.36233 -7.4365457e-06 5.7316286e-05 -6.8064583e-05 -1.156134e-05 -410.36233 0 33500 -410.36233 -410.36233 1.7918754e-05 -5.8694847e-06 -0.00010541705 0.0001650428 -410.36233 0 33533 -410.36233 -410.36233 -3.0196145e-05 -9.1153161e-06 -4.2883161e-05 -3.8589958e-05 -410.36233 0 Loop time of 0.761913 on 1 procs for 615 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.362331467 -410.362332545 -410.362332545 Force two-norm initial, final = 0.0284474 6.6954e-08 Force max component initial, final = 0.0228824 3.67147e-08 Final line search alpha, max atom move = 1 3.67147e-08 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6716 | 0.6716 | 0.6716 | 0.0 | 88.15 Neigh | 0.0014141 | 0.0014141 | 0.0014141 | 0.0 | 0.19 Comm | 0.020894 | 0.020894 | 0.020894 | 0.0 | 2.74 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.09 Other | | 0.06715 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22877 ave 22877 max 22877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22877 Ave neighs/atom = 197.216 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 : 33533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33533 -410.3636 -410.3636 21.288357 38.094074 6.6867784 19.08422 -410.3636 0 33600 -410.3636 -410.3636 -0.32197165 -0.28309322 -0.28437517 -0.39844656 -410.3636 0 33700 -410.3636 -410.3636 -0.15863993 -0.084329056 -0.21888353 -0.17270721 -410.3636 0 33800 -410.3636 -410.3636 -0.11697003 -0.13822848 -0.022188871 -0.19049273 -410.3636 0 33900 -410.3636 -410.3636 -0.041121493 -0.11096062 0.11725778 -0.12966165 -410.3636 0 34000 -410.3636 -410.3636 -0.00080718949 0.025373122 0.023638145 -0.051432836 -410.3636 0 34100 -410.3636 -410.3636 -0.00038038047 -0.00043494715 0.00030097716 -0.0010071714 -410.3636 0 34200 -410.3636 -410.3636 7.7298431e-08 -6.7502366e-06 8.5844288e-06 -1.6022969e-06 -410.3636 0 34245 -410.3636 -410.3636 -5.80573e-08 1.3126798e-08 2.0524337e-09 -1.8935113e-07 -410.3636 0 Loop time of 0.905051 on 1 procs for 712 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.3635959 -410.363597246 -410.363597246 Force two-norm initial, final = 0.037134 1.37966e-09 Force max component initial, final = 0.0326143 4.34124e-10 Final line search alpha, max atom move = 1 4.34124e-10 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79825 | 0.79825 | 0.79825 | 0.0 | 88.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024572 | 0.024572 | 0.024572 | 0.0 | 2.71 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.09 Other | | 0.0812 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22877 ave 22877 max 22877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22877 Ave neighs/atom = 197.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34245 -410.36519 -410.36519 17.056543 34.840948 0.66074691 15.667935 -410.36519 0 34300 -410.36519 -410.36519 -0.11898729 -0.25312881 0.011998421 -0.11583147 -410.36519 0 34400 -410.36519 -410.36519 -0.078886724 -0.087285593 -0.081701003 -0.067673576 -410.36519 0 34500 -410.36519 -410.36519 -0.083297218 -0.066468919 -0.078305556 -0.10511718 -410.36519 0 34564 -410.36519 -410.36519 -0.041827497 -0.050572081 -0.024693078 -0.050217331 -410.36519 0 Loop time of 0.366646 on 1 procs for 319 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.365191217 -410.365192549 -410.365192549 Force two-norm initial, final = 0.0330231 6.93995e-05 Force max component initial, final = 0.0298296 4.32977e-05 Final line search alpha, max atom move = 1 4.32977e-05 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32446 | 0.32446 | 0.32446 | 0.0 | 88.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010084 | 0.010084 | 0.010084 | 0.0 | 2.75 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.09 Other | | 0.0317 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22877 ave 22877 max 22877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22877 Ave neighs/atom = 197.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34564 -410.36707 -410.36707 10.565883 28.709358 -6.7749611 9.7632512 -410.36707 0 34600 -410.36708 -410.36708 -1.2216634 -1.1334001 -1.0911343 -1.4404556 -410.36708 0 34700 -410.36708 -410.36708 -0.018897432 -0.0073540248 -0.039704342 -0.0096339286 -410.36708 0 34784 -410.36708 -410.36708 -0.0016451311 -0.0021041145 -0.00086950648 -0.0019617723 -410.36708 0 Loop time of 0.275539 on 1 procs for 220 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.367074325 -410.367075838 -410.367075838 Force two-norm initial, final = 0.0271566 3.33275e-06 Force max component initial, final = 0.0245802 1.80147e-06 Final line search alpha, max atom move = 1 1.80147e-06 Iterations, force evaluations = 220 440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24105 | 0.24105 | 0.24105 | 0.0 | 87.48 Neigh | 0.0025141 | 0.0025141 | 0.0025141 | 0.0 | 0.91 Comm | 0.0076833 | 0.0076833 | 0.0076833 | 0.0 | 2.79 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.02 Modify | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.10 Other | | 0.02398 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22893 ave 22893 max 22893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22893 Ave neighs/atom = 197.353 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34784 -410.36925 -410.36925 17.532647 39.825584 -4.3345505 17.106909 -410.36925 0 34800 -410.36925 -410.36925 -2.2876267 -0.090378265 0.74162288 -7.5141247 -410.36925 0 34900 -410.36925 -410.36925 0.10253637 -0.036590625 0.33435973 0.0098399959 -410.36925 0 35000 -410.36925 -410.36925 0.029472027 0.086812096 -0.041390594 0.04299458 -410.36925 0 35100 -410.36925 -410.36925 0.0014237397 -0.00095794839 0.0034433733 0.0017857941 -410.36925 0 35200 -410.36925 -410.36925 -7.1053152e-05 -6.6190201e-05 -5.7320073e-05 -8.9649181e-05 -410.36925 0 35300 -410.36925 -410.36925 2.1098329e-07 2.3052373e-07 1.6559853e-07 2.3682761e-07 -410.36925 0 35337 -410.36925 -410.36925 -1.0783064e-08 -2.9075974e-09 4.301232e-09 -3.3742828e-08 -410.36925 0 Loop time of 0.744154 on 1 procs for 553 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.369252276 -410.369254291 -410.369254291 Force two-norm initial, final = 0.0377408 3.91171e-11 Force max component initial, final = 0.0340979 2.88902e-11 Final line search alpha, max atom move = 1 2.88902e-11 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65407 | 0.65407 | 0.65407 | 0.0 | 87.89 Neigh | 0.0014038 | 0.0014038 | 0.0014038 | 0.0 | 0.19 Comm | 0.020363 | 0.020363 | 0.020363 | 0.0 | 2.74 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.09 Other | | 0.06752 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22893 ave 22893 max 22893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22893 Ave neighs/atom = 197.353 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 : 35337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35337 -410.37171 -410.37171 5.7929842 29.623423 -11.200571 -1.0438995 -410.37171 0 35400 -410.37172 -410.37172 -0.1483407 -0.16755727 -0.18604419 -0.09142064 -410.37172 0 35500 -410.37172 -410.37172 -0.0046198898 1.7707605e-05 -0.01711425 0.0032368725 -410.37172 0 35600 -410.37172 -410.37172 0.0015788166 -0.0093197322 -0.012295711 0.026351893 -410.37172 0 35700 -410.37172 -410.37172 -0.034061606 -0.056234699 -0.0081174217 -0.037832697 -410.37172 0 35714 -410.37172 -410.37172 -0.0059466736 -0.012095178 0.0024031262 -0.0081479691 -410.37172 0 Loop time of 0.495352 on 1 procs for 377 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.371713213 -410.371715769 -410.371715769 Force two-norm initial, final = 0.0280397 1.31471e-05 Force max component initial, final = 0.0253633 1.03556e-05 Final line search alpha, max atom move = 1 1.03556e-05 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43612 | 0.43612 | 0.43612 | 0.0 | 88.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013583 | 0.013583 | 0.013583 | 0.0 | 2.74 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.09 Other | | 0.04509 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22893 ave 22893 max 22893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22893 Ave neighs/atom = 197.353 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35714 -410.37441 -410.37441 1.0278655 27.208538 -14.574098 -9.5508432 -410.37441 0 35800 -410.37441 -410.37441 0.70988829 1.1452494 -0.016432213 1.0008477 -410.37441 0 35900 -410.37441 -410.37441 -0.062124781 -0.18960432 -0.046633452 0.04986343 -410.37441 0 36000 -410.37441 -410.37441 -0.015167716 -0.050864065 0.023490426 -0.01812951 -410.37441 0 36100 -410.37441 -410.37441 0.0010898084 -0.0056174107 0.013669784 -0.0047829486 -410.37441 0 36200 -410.37441 -410.37441 0.0013060323 -0.00067462105 0.0015565658 0.003036152 -410.37441 0 36266 -410.37441 -410.37441 0.0022931833 0.0032592042 0.0017007037 0.0019196419 -410.37441 0 Loop time of 0.686504 on 1 procs for 552 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.374407594 -410.37441137 -410.37441137 Force two-norm initial, final = 0.0288487 3.57544e-06 Force max component initial, final = 0.0232958 2.79047e-06 Final line search alpha, max atom move = 1 2.79047e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60398 | 0.60398 | 0.60398 | 0.0 | 87.98 Neigh | 0.001739 | 0.001739 | 0.001739 | 0.0 | 0.25 Comm | 0.018974 | 0.018974 | 0.018974 | 0.0 | 2.76 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.09 Other | | 0.06111 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22893 ave 22893 max 22893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22893 Ave neighs/atom = 197.353 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 : 36266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36266 -410.37733 -410.37733 1.1807769 30.361177 -15.519896 -11.298951 -410.37733 0 36300 -410.37733 -410.37733 -1.9124544 -3.810593 -2.1302653 0.20349505 -410.37733 0 36400 -410.37733 -410.37733 -0.059596192 -0.0061613633 -0.02277731 -0.1498499 -410.37733 0 36500 -410.37733 -410.37733 -0.016005505 -0.023120193 -0.014278332 -0.010617991 -410.37733 0 36600 -410.37733 -410.37733 1.4927707e-05 0.00081931868 0.0019766623 -0.0027511978 -410.37733 0 36700 -410.37733 -410.37733 -1.3435824e-05 8.2296504e-05 3.4290055e-05 -0.00015689403 -410.37733 0 36800 -410.37733 -410.37733 -6.765124e-06 -1.349759e-06 -1.3313819e-05 -5.631794e-06 -410.37733 0 36900 -410.37733 -410.37733 -2.5852226e-08 -1.9208905e-08 -2.7958747e-08 -3.0389027e-08 -410.37733 0 36973 -410.37733 -410.37733 -1.5361714e-09 -2.3239846e-09 -8.7212077e-09 6.4366781e-09 -410.37733 0 Loop time of 0.867725 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 = -410.377327669 -410.37733203 -410.37733203 Force two-norm initial, final = 0.031987 1.45098e-11 Force max component initial, final = 0.0259951 7.46717e-12 Final line search alpha, max atom move = 1 7.46717e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76404 | 0.76404 | 0.76404 | 0.0 | 88.05 Neigh | 0.0027711 | 0.0027711 | 0.0027711 | 0.0 | 0.32 Comm | 0.023867 | 0.023867 | 0.023867 | 0.0 | 2.75 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.09 Other | | 0.07612 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22893 ave 22893 max 22893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22893 Ave neighs/atom = 197.353 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 : 36973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36973 -410.38047 -410.38047 1.3519598 33.477474 -16.455352 -12.966242 -410.38047 0 37000 -410.38047 -410.38047 -0.11684868 -0.18733523 0.48124144 -0.64445224 -410.38047 0 37100 -410.38047 -410.38047 0.20787914 0.10110767 0.11702735 0.4055024 -410.38047 0 37200 -410.38047 -410.38047 0.16894559 0.081238613 0.19632011 0.22927805 -410.38047 0 37300 -410.38047 -410.38047 0.084024468 0.089069208 0.067121335 0.095882862 -410.38047 0 37400 -410.38047 -410.38047 -0.08378331 -0.054572021 -0.077885906 -0.118892 -410.38047 0 37500 -410.38047 -410.38047 -0.012453588 -0.014438932 -0.0096959089 -0.013225923 -410.38047 0 37600 -410.38047 -410.38047 -0.0025054293 -0.00069075065 -0.0011983561 -0.0056271812 -410.38047 0 37700 -410.38047 -410.38047 -0.0013194761 -0.001268873 -0.0013525072 -0.0013370482 -410.38047 0 37800 -410.38047 -410.38047 -4.3586106e-07 6.3584947e-06 -4.6394198e-06 -3.0266581e-06 -410.38047 0 37900 -410.38047 -410.38047 -1.2458828e-08 -1.018629e-08 -1.3975825e-08 -1.3214368e-08 -410.38047 0 38000 -410.38047 -410.38047 -6.431437e-09 -3.8704639e-09 -1.0307035e-08 -5.1168125e-09 -410.38047 0 38032 -410.38047 -410.38047 6.0094897e-10 -5.7178381e-09 2.3918912e-09 5.1287939e-09 -410.38047 0 Loop time of 1.30367 on 1 procs for 1059 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.380465553 -410.38047053 -410.38047053 Force two-norm initial, final = 0.0350892 7.02964e-12 Force max component initial, final = 0.0286633 4.89549e-12 Final line search alpha, max atom move = 1 4.89549e-12 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1506 | 1.1506 | 1.1506 | 0.0 | 88.26 Neigh | 0.0017982 | 0.0017982 | 0.0017982 | 0.0 | 0.14 Comm | 0.035705 | 0.035705 | 0.035705 | 0.0 | 2.74 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.02 Modify | 0.0011864 | 0.0011864 | 0.0011864 | 0.0 | 0.09 Other | | 0.1141 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22893 ave 22893 max 22893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22893 Ave neighs/atom = 197.353 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 : 38032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38032 -410.38381 -410.38381 1.5570697 36.578521 -17.376234 -14.531077 -410.38381 0 38100 -410.38382 -410.38382 -0.38428285 -1.2161312 -0.32849839 0.39178106 -410.38382 0 38200 -410.38382 -410.38382 0.0058191202 0.040712617 0.042011919 -0.065267175 -410.38382 0 38300 -410.38382 -410.38382 0.034197182 0.021706472 0.04284189 0.038043185 -410.38382 0 38323 -410.38382 -410.38382 -0.0029829109 -0.037687741 0.0035541623 0.025184846 -410.38382 0 Loop time of 0.351971 on 1 procs for 291 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.383813426 -410.383819041 -410.383819041 Force two-norm initial, final = 0.0381552 3.94238e-05 Force max component initial, final = 0.0313184 3.22674e-05 Final line search alpha, max atom move = 1 3.22674e-05 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30841 | 0.30841 | 0.30841 | 0.0 | 87.62 Neigh | 0.002707 | 0.002707 | 0.002707 | 0.0 | 0.77 Comm | 0.0097303 | 0.0097303 | 0.0097303 | 0.0 | 2.76 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.09 Other | | 0.03075 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22893 ave 22893 max 22893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22893 Ave neighs/atom = 197.353 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 : 38323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38323 -410.38736 -410.38736 0.11211332 37.71645 -19.11693 -18.26318 -410.38736 0 38400 -410.38736 -410.38736 -0.73207659 -1.533207 0.89334561 -1.5563684 -410.38736 0 38500 -410.38736 -410.38736 -0.025146236 -0.10841295 -0.0074090598 0.040383307 -410.38736 0 38600 -410.38736 -410.38736 -0.10606386 -0.2425838 -0.046077145 -0.029530647 -410.38736 0 38700 -410.38736 -410.38736 0.001625772 0.014361677 -0.0069864462 -0.0024979146 -410.38736 0 38800 -410.38736 -410.38736 0.0027350149 0.0027313717 0.0014007396 0.0040729334 -410.38736 0 38900 -410.38736 -410.38736 -8.9707731e-05 -0.00024139684 -4.4617991e-05 1.6891641e-05 -410.38736 0 39000 -410.38736 -410.38736 -7.2468929e-05 -6.0435389e-05 -9.9131756e-05 -5.7839643e-05 -410.38736 0 39100 -410.38736 -410.38736 3.2916668e-08 2.764709e-08 3.7820014e-08 3.3282901e-08 -410.38736 0 39200 -410.38736 -410.38736 7.4354897e-10 -2.0917803e-10 6.283996e-09 -3.8441711e-09 -410.38736 0 39300 -410.38736 -410.38736 1.5188514e-09 -1.1843401e-10 1.3480699e-09 3.3269183e-09 -410.38736 0 39347 -410.38736 -410.38736 -4.2562389e-09 -4.4290003e-09 -1.9048355e-09 -6.4348808e-09 -410.38736 0 Loop time of 1.23848 on 1 procs for 1024 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.387355699 -410.387362061 -410.387362061 Force two-norm initial, final = 0.0408283 7.1134e-12 Force max component initial, final = 0.0322928 5.50959e-12 Final line search alpha, max atom move = 1 5.50959e-12 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0946 | 1.0946 | 1.0946 | 0.0 | 88.38 Neigh | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.07 Comm | 0.033647 | 0.033647 | 0.033647 | 0.0 | 2.72 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.02 Modify | 0.0011795 | 0.0011795 | 0.0011795 | 0.0 | 0.10 Other | | 0.1079 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22909 ave 22909 max 22909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22909 Ave neighs/atom = 197.491 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 : 39347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39347 -410.3911 -410.3911 6.9306231 48.248823 -16.757569 -10.699384 -410.3911 0 39400 -410.39111 -410.39111 0.32315588 0.74714017 0.15351419 0.068813276 -410.39111 0 39500 -410.39111 -410.39111 -1.0085038 -0.4504684 -1.6028261 -0.97221696 -410.39111 0 39600 -410.39111 -410.39111 -0.061428076 -0.10478049 -0.019001536 -0.060502199 -410.39111 0 39601 -410.39111 -410.39111 0.0090582894 -0.0091027961 0.019605107 0.016672557 -410.39111 0 Loop time of 0.328633 on 1 procs for 254 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.391100229 -410.391107097 -410.391107097 Force two-norm initial, final = 0.0459663 2.94127e-05 Force max component initial, final = 0.0413106 1.67863e-05 Final line search alpha, max atom move = 1 1.67863e-05 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2904 | 0.2904 | 0.2904 | 0.0 | 88.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089245 | 0.0089245 | 0.0089245 | 0.0 | 2.72 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.09 Other | | 0.02895 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22917 ave 22917 max 22917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22917 Ave neighs/atom = 197.56 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39601 -410.39503 -410.39503 -4.4683877 37.90143 -23.435054 -27.871539 -410.39503 0 39700 -410.39504 -410.39504 0.061885962 0.092323937 0.026600362 0.066733586 -410.39504 0 39800 -410.39504 -410.39504 0.015153861 0.027877145 0.0077953609 0.0097890762 -410.39504 0 39900 -410.39504 -410.39504 0.0021741915 0.0041956398 -0.0012879905 0.003614925 -410.39504 0 40000 -410.39504 -410.39504 1.0894637e-05 0.00023876539 -0.00023322712 2.7145648e-05 -410.39504 0 40100 -410.39504 -410.39504 4.6506727e-09 -5.2444747e-09 -1.0836546e-08 3.0033038e-08 -410.39504 0 40200 -410.39504 -410.39504 2.6372872e-09 -2.8981458e-09 9.6576642e-09 1.1523433e-09 -410.39504 0 40219 -410.39504 -410.39504 -6.8594136e-09 -2.5860218e-08 -2.760708e-09 8.0426849e-09 -410.39504 0 Loop time of 0.780581 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 = -410.395030356 -410.395038636 -410.395038636 Force two-norm initial, final = 0.0465487 2.34023e-11 Force max component initial, final = 0.0324513 2.21409e-11 Final line search alpha, max atom move = 1 2.21409e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68628 | 0.68628 | 0.68628 | 0.0 | 87.92 Neigh | 0.0027831 | 0.0027831 | 0.0027831 | 0.0 | 0.36 Comm | 0.021516 | 0.021516 | 0.021516 | 0.0 | 2.76 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.09 Other | | 0.0691 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22917 ave 22917 max 22917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22917 Ave neighs/atom = 197.56 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40219 -410.39909 -410.39909 -9.7308584 34.420427 -27.07585 -36.537152 -410.39909 0 40300 -410.3991 -410.3991 0.031965679 0.06253761 -0.0020394786 0.035398907 -410.3991 0 40400 -410.3991 -410.3991 0.042910227 0.021737272 0.06105049 0.045942919 -410.3991 0 40500 -410.3991 -410.3991 0.0060765027 -0.011148614 0.0209713 0.0084068222 -410.3991 0 40600 -410.3991 -410.3991 0.0015313037 0.0016223137 0.0012361118 0.0017354857 -410.3991 0 40700 -410.3991 -410.3991 1.1099995e-06 6.5311622e-07 1.5032947e-06 1.1735875e-06 -410.3991 0 40794 -410.3991 -410.3991 -9.6078733e-09 -4.2663571e-08 7.0128444e-09 6.8271071e-09 -410.3991 0 Loop time of 0.716227 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 = -410.399093092 -410.399103146 -410.399103146 Force two-norm initial, final = 0.0504822 3.79061e-11 Force max component initial, final = 0.0312831 3.65274e-11 Final line search alpha, max atom move = 1 3.65274e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63041 | 0.63041 | 0.63041 | 0.0 | 88.02 Neigh | 0.0017469 | 0.0017469 | 0.0017469 | 0.0 | 0.24 Comm | 0.019547 | 0.019547 | 0.019547 | 0.0 | 2.73 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.10 Other | | 0.06374 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22917 ave 22917 max 22917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22917 Ave neighs/atom = 197.56 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40794 -410.40328 -410.40328 -16.5467 33.365834 -35.776617 -47.229317 -410.40328 0 40800 -410.40329 -410.40329 9.4305226 17.522197 18.379773 -7.6104015 -410.40329 0 40900 -410.40329 -410.40329 -0.07235084 -0.15915979 -0.059378156 0.0014854245 -410.40329 0 41000 -410.40329 -410.40329 -0.082933048 -0.12829461 0.0013304601 -0.12183499 -410.40329 0 41100 -410.40329 -410.40329 -0.04534458 -0.069008658 -0.027836644 -0.039188439 -410.40329 0 41200 -410.40329 -410.40329 0.00047201644 0.0057008549 -0.00023857276 -0.0040462328 -410.40329 0 41300 -410.40329 -410.40329 0.0053625256 0.010510777 0.001971929 0.0036048714 -410.40329 0 41400 -410.40329 -410.40329 0.00030772546 0.00028430623 6.7190362e-05 0.00057167978 -410.40329 0 41500 -410.40329 -410.40329 0.00016025149 0.00015103526 0.00015062137 0.00017909784 -410.40329 0 41600 -410.40329 -410.40329 1.5582175e-09 -1.8178891e-08 -1.3957903e-08 3.6811447e-08 -410.40329 0 41617 -410.40329 -410.40329 3.8148704e-08 1.9834855e-08 2.7419668e-08 6.7191591e-08 -410.40329 0 Loop time of 1.00204 on 1 procs for 823 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.403280282 -410.403293793 -410.403293793 Force two-norm initial, final = 0.0598706 6.50236e-11 Force max component initial, final = 0.0404375 5.75296e-11 Final line search alpha, max atom move = 1 5.75296e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88237 | 0.88237 | 0.88237 | 0.0 | 88.06 Neigh | 0.0034654 | 0.0034654 | 0.0034654 | 0.0 | 0.35 Comm | 0.027401 | 0.027401 | 0.027401 | 0.0 | 2.73 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.10 Other | | 0.08759 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22925 ave 22925 max 22925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22925 Ave neighs/atom = 197.629 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 : 41617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41617 -410.40761 -410.40761 -20.817712 33.699706 -41.714588 -54.438256 -410.40761 0 41700 -410.40763 -410.40763 -0.1642715 -0.2082927 -0.12193188 -0.16258991 -410.40763 0 41800 -410.40763 -410.40763 0.063216983 0.11822979 0.036226732 0.03519443 -410.40763 0 41900 -410.40763 -410.40763 0.010640283 0.025961245 -0.010130671 0.016090275 -410.40763 0 41937 -410.40763 -410.40763 -0.0023010256 -0.0081461854 0.0025839566 -0.001340848 -410.40763 0 Loop time of 0.400867 on 1 procs for 320 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.407609302 -410.40762562 -410.40762562 Force two-norm initial, final = 0.0670956 8.00534e-06 Force max component initial, final = 0.0466092 6.97431e-06 Final line search alpha, max atom move = 1 6.97431e-06 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35084 | 0.35084 | 0.35084 | 0.0 | 87.52 Neigh | 0.0032277 | 0.0032277 | 0.0032277 | 0.0 | 0.81 Comm | 0.011065 | 0.011065 | 0.011065 | 0.0 | 2.76 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.09 Other | | 0.03529 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22909 ave 22909 max 22909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22909 Ave neighs/atom = 197.491 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41937 -410.41207 -410.41207 -15.307734 39.038463 -36.720733 -48.24093 -410.41207 0 42000 -410.41208 -410.41208 -0.14547748 -0.98400778 -0.82816983 1.3757452 -410.41208 0 42100 -410.41208 -410.41208 0.028853414 0.0078801557 0.086631309 -0.0079512238 -410.41208 0 42200 -410.41208 -410.41208 0.0046385509 0.0057188536 0.0024517504 0.0057450486 -410.41208 0 42300 -410.41208 -410.41208 -0.00010596673 -0.0012494693 0.00067953085 0.00025203824 -410.41208 0 42400 -410.41208 -410.41208 3.3992612e-06 3.6680371e-06 5.1138727e-06 1.4158738e-06 -410.41208 0 42500 -410.41208 -410.41208 4.6714613e-09 3.0660295e-09 8.6167118e-10 1.0086683e-08 -410.41208 0 42521 -410.41208 -410.41208 1.9673321e-09 -5.9241114e-09 -4.5378474e-09 1.6363955e-08 -410.41208 0 Loop time of 0.722694 on 1 procs for 584 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.412068573 -410.41208322 -410.41208322 Force two-norm initial, final = 0.063457 1.57801e-11 Force max component initial, final = 0.0413025 1.40105e-11 Final line search alpha, max atom move = 1 1.40105e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6342 | 0.6342 | 0.6342 | 0.0 | 87.76 Neigh | 0.0041826 | 0.0041826 | 0.0041826 | 0.0 | 0.58 Comm | 0.019835 | 0.019835 | 0.019835 | 0.0 | 2.74 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.09 Other | | 0.06366 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22909 ave 22909 max 22909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22909 Ave neighs/atom = 197.491 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42521 -410.41662 -410.41662 -16.825302 40.681051 -39.63921 -51.517749 -410.41662 0 42600 -410.41664 -410.41664 -0.31923521 -0.089672549 0.073182601 -0.94121569 -410.41664 0 42700 -410.41664 -410.41664 -0.12800862 -0.14568038 -0.12410181 -0.11424366 -410.41664 0 42800 -410.41664 -410.41664 -0.11272711 0.0010188385 -0.13241431 -0.20678586 -410.41664 0 42900 -410.41664 -410.41664 -0.11912943 -0.0092557745 0.24783307 -0.59596558 -410.41664 0 43000 -410.41664 -410.41664 0.056237084 0.022018165 0.022019221 0.12467386 -410.41664 0 43100 -410.41664 -410.41664 0.021693662 0.024913324 -0.0060468299 0.046214491 -410.41664 0 43102 -410.41664 -410.41664 0.031676562 0.039612147 0.03804982 0.017367719 -410.41664 0 Loop time of 0.721111 on 1 procs for 581 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.416621309 -410.41663737 -410.41663737 Force two-norm initial, final = 0.06739 5.6954e-05 Force max component initial, final = 0.0441075 3.39128e-05 Final line search alpha, max atom move = 1 3.39128e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63181 | 0.63181 | 0.63181 | 0.0 | 87.62 Neigh | 0.0058188 | 0.0058188 | 0.0058188 | 0.0 | 0.81 Comm | 0.019881 | 0.019881 | 0.019881 | 0.0 | 2.76 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.09 Other | | 0.06277 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22909 ave 22909 max 22909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22909 Ave neighs/atom = 197.491 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 : 43102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43102 -410.42126 -410.42126 -16.382016 43.287787 -40.383362 -52.050474 -410.42126 0 43200 -410.42128 -410.42128 0.58950287 2.3184988 0.29012594 -0.84011612 -410.42128 0 43300 -410.42128 -410.42128 -0.13558485 -0.013951947 -0.13275585 -0.26004677 -410.42128 0 43400 -410.42128 -410.42128 -0.058256879 -0.099136426 -0.07909926 0.0034650493 -410.42128 0 43475 -410.42128 -410.42128 0.069298806 0.059279916 0.077049066 0.071567435 -410.42128 0 Loop time of 0.46476 on 1 procs for 373 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.421262967 -410.421279638 -410.421279638 Force two-norm initial, final = 0.0692424 0.000104867 Force max component initial, final = 0.044563 6.59665e-05 Final line search alpha, max atom move = 1 6.59665e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40574 | 0.40574 | 0.40574 | 0.0 | 87.30 Neigh | 0.0052686 | 0.0052686 | 0.0052686 | 0.0 | 1.13 Comm | 0.012672 | 0.012672 | 0.012672 | 0.0 | 2.73 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.10 Other | | 0.04053 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22909 ave 22909 max 22909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22909 Ave neighs/atom = 197.491 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 : 43475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43475 -410.42598 -410.42598 -15.876651 45.833067 -41.096288 -52.366733 -410.42598 0 43500 -410.42599 -410.42599 -0.20317092 0.46035661 0.85222075 -1.9220901 -410.42599 0 43600 -410.42599 -410.42599 0.044901449 0.015920776 0.099588443 0.019195127 -410.42599 0 43700 -410.42599 -410.42599 -0.052154235 -0.049445564 -0.042324561 -0.064692579 -410.42599 0 43767 -410.42599 -410.42599 0.0041864829 0.004583272 -0.0027010816 0.010677258 -410.42599 0 Loop time of 0.350229 on 1 procs for 292 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.425976621 -410.425993755 -410.425993755 Force two-norm initial, final = 0.0709561 1.12306e-05 Force max component initial, final = 0.0448333 9.14134e-06 Final line search alpha, max atom move = 1 9.14134e-06 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30638 | 0.30638 | 0.30638 | 0.0 | 87.48 Neigh | 0.0038235 | 0.0038235 | 0.0038235 | 0.0 | 1.09 Comm | 0.0097988 | 0.0097988 | 0.0097988 | 0.0 | 2.80 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.09 Other | | 0.02983 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22933 ave 22933 max 22933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22933 Ave neighs/atom = 197.698 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43767 -410.43075 -410.43075 -17.553938 47.1382 -44.286371 -55.513644 -410.43075 0 43800 -410.43076 -410.43076 -1.0817458 -2.4824685 -1.0267336 0.26396455 -410.43076 0 43900 -410.43076 -410.43076 0.078532943 0.036985091 0.1019273 0.096686442 -410.43076 0 44000 -410.43076 -410.43076 -0.0013333934 -0.00081223559 -0.0015343905 -0.0016535542 -410.43076 0 44100 -410.43076 -410.43076 -0.00024012258 0.00050694475 -0.001017846 -0.00020946646 -410.43076 0 44200 -410.43076 -410.43076 -6.7575104e-08 -3.9723339e-06 4.0400119e-06 -2.7040332e-07 -410.43076 0 44281 -410.43076 -410.43076 -2.8397607e-09 -3.5629843e-09 -2.6468375e-09 -2.3094603e-09 -410.43076 0 Loop time of 0.627695 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 = -410.43074556 -410.43076413 -410.43076413 Force two-norm initial, final = 0.0747264 5.68353e-12 Force max component initial, final = 0.0475269 3.05021e-12 Final line search alpha, max atom move = 1 3.05021e-12 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55118 | 0.55118 | 0.55118 | 0.0 | 87.81 Neigh | 0.0037012 | 0.0037012 | 0.0037012 | 0.0 | 0.59 Comm | 0.017565 | 0.017565 | 0.017565 | 0.0 | 2.80 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.09 Other | | 0.0546 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22933 ave 22933 max 22933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22933 Ave neighs/atom = 197.698 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44281 -410.43558 -410.43558 -26.255642 44.786208 -55.390782 -68.162351 -410.43558 0 44300 -410.4356 -410.4356 -10.049041 -10.522852 -7.723393 -11.900878 -410.4356 0 44400 -410.4356 -410.4356 -0.025643387 -0.063206914 -0.14208059 0.12835735 -410.4356 0 44489 -410.4356 -410.4356 -0.0026552331 0.002728018 0.0005589542 -0.011252671 -410.4356 0 Loop time of 0.280936 on 1 procs for 208 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.435577184 -410.435600203 -410.435600203 Force two-norm initial, final = 0.0861287 2.9782e-05 Force max component initial, final = 0.0583551 9.63371e-06 Final line search alpha, max atom move = 1 9.63371e-06 Iterations, force evaluations = 208 416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23766 | 0.23766 | 0.23766 | 0.0 | 84.59 Neigh | 0.011172 | 0.011172 | 0.011172 | 0.0 | 3.98 Comm | 0.0080197 | 0.0080197 | 0.0080197 | 0.0 | 2.85 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.09 Other | | 0.02378 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22929 ave 22929 max 22929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22929 Ave neighs/atom = 197.664 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 : 44489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44489 -410.44047 -410.44047 -25.422738 47.436226 -55.911987 -67.792454 -410.44047 0 44500 -410.44049 -410.44049 -17.42845 -40.793416 -29.645793 18.153859 -410.44049 0 44600 -410.44049 -410.44049 -0.013661906 -0.41390531 0.36908718 0.0038324143 -410.44049 0 44700 -410.44049 -410.44049 0.19311555 0.323054 -0.19391094 0.45020358 -410.44049 0 44800 -410.44049 -410.44049 0.011986117 0.028153042 -0.0087452998 0.016550609 -410.44049 0 44900 -410.44049 -410.44049 -0.0052223982 -0.0031758998 -0.0052479641 -0.0072433309 -410.44049 0 45000 -410.44049 -410.44049 1.6666508e-06 2.5272132e-06 1.891606e-06 5.8113305e-07 -410.44049 0 45100 -410.44049 -410.44049 4.2419997e-08 2.9057512e-08 2.8585613e-08 6.9616865e-08 -410.44049 0 45167 -410.44049 -410.44049 -1.1965322e-09 2.53889e-10 -6.2221822e-10 -3.2212673e-09 -410.44049 0 Loop time of 0.870327 on 1 procs for 678 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.440469674 -410.440492904 -410.440492904 Force two-norm initial, final = 0.0872086 3.12928e-12 Force max component initial, final = 0.0580372 2.75776e-12 Final line search alpha, max atom move = 1 2.75776e-12 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75925 | 0.75925 | 0.75925 | 0.0 | 87.24 Neigh | 0.0097101 | 0.0097101 | 0.0097101 | 0.0 | 1.12 Comm | 0.02394 | 0.02394 | 0.02394 | 0.0 | 2.75 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.09 Other | | 0.07644 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22905 ave 22905 max 22905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22905 Ave neighs/atom = 197.457 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 : 45167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45167 -410.44538 -410.44538 -16.7701 53.982423 -47.676131 -56.616592 -410.44538 0 45200 -410.4454 -410.4454 -0.27106179 -0.62365159 -1.9856499 1.7961161 -410.4454 0 45300 -410.4454 -410.4454 0.21591981 0.087172128 0.45551953 0.10506779 -410.4454 0 45400 -410.4454 -410.4454 0.0020642466 -0.00072718208 0.004979949 0.0019399729 -410.4454 0 45423 -410.4454 -410.4454 -0.005140232 -0.0096470577 0.0034161185 -0.0091897569 -410.4454 0 Loop time of 0.32436 on 1 procs for 256 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.445384633 -410.445404246 -410.445404246 Force two-norm initial, final = 0.0801394 1.18435e-05 Force max component initial, final = 0.0484686 8.2582e-06 Final line search alpha, max atom move = 1 8.2582e-06 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28313 | 0.28313 | 0.28313 | 0.0 | 87.29 Neigh | 0.0034819 | 0.0034819 | 0.0034819 | 0.0 | 1.07 Comm | 0.0090353 | 0.0090353 | 0.0090353 | 0.0 | 2.79 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.09 Other | | 0.02834 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22905 ave 22905 max 22905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22905 Ave neighs/atom = 197.457 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45423 -410.4503 -410.4503 -20.404668 54.07202 -53.250557 -62.035468 -410.4503 0 45500 -410.45032 -410.45032 -0.33258185 0.62295545 -0.63426125 -0.98643975 -410.45032 0 45600 -410.45032 -410.45032 -0.075324103 -0.077416215 -0.025868055 -0.12268804 -410.45032 0 45700 -410.45032 -410.45032 -0.059496349 -0.076503451 -0.062867165 -0.039118432 -410.45032 0 45800 -410.45032 -410.45032 -0.012413883 -0.068889297 0.040404378 -0.0087567289 -410.45032 0 45900 -410.45032 -410.45032 0.00059555802 0.0024367403 -0.0047596682 0.004109602 -410.45032 0 46000 -410.45032 -410.45032 0.0003204355 0.00031821485 0.00036907514 0.00027401651 -410.45032 0 46002 -410.45032 -410.45032 -3.0003172e-05 -6.4996621e-06 1.535688e-05 -9.8866733e-05 -410.45032 0 Loop time of 0.716401 on 1 procs for 579 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.45029669 -410.450318168 -410.450318168 Force two-norm initial, final = 0.0855933 9.68809e-08 Force max component initial, final = 0.0531069 8.46383e-08 Final line search alpha, max atom move = 1 8.46383e-08 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62771 | 0.62771 | 0.62771 | 0.0 | 87.62 Neigh | 0.0055594 | 0.0055594 | 0.0055594 | 0.0 | 0.78 Comm | 0.019746 | 0.019746 | 0.019746 | 0.0 | 2.76 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.09 Other | | 0.0626 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22905 ave 22905 max 22905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22905 Ave neighs/atom = 197.457 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 : 46002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46002 -410.45519 -410.45519 -19.377553 56.551742 -53.705326 -60.979075 -410.45519 0 46100 -410.45521 -410.45521 0.10052027 0.04713029 -0.12010443 0.37453495 -410.45521 0 46200 -410.45521 -410.45521 0.093522573 -0.10494523 0.18587357 0.19963937 -410.45521 0 46300 -410.45521 -410.45521 0.071242805 0.025544415 0.10048176 0.087702243 -410.45521 0 46400 -410.45521 -410.45521 0.0033547873 0.0017819057 0.0053626621 0.0029197941 -410.45521 0 46500 -410.45521 -410.45521 7.3540744e-05 7.8252426e-05 -1.8113128e-05 0.00016048293 -410.45521 0 46600 -410.45521 -410.45521 2.1138942e-05 3.1117659e-05 1.9995547e-05 1.2303621e-05 -410.45521 0 46700 -410.45521 -410.45521 5.254398e-06 6.2494807e-06 1.4007268e-05 -4.4935541e-06 -410.45521 0 46800 -410.45521 -410.45521 -4.7580596e-09 -5.0070079e-09 -2.924631e-09 -6.34254e-09 -410.45521 0 46812 -410.45521 -410.45521 -9.3608682e-10 -3.4541071e-08 4.1880949e-08 -1.0148138e-08 -410.45521 0 Loop time of 1.02877 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 = -410.455192597 -410.455213911 -410.455213911 Force two-norm initial, final = 0.0863947 4.74539e-11 Force max component initial, final = 0.0522017 3.58534e-11 Final line search alpha, max atom move = 1 3.58534e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90231 | 0.90231 | 0.90231 | 0.0 | 87.71 Neigh | 0.0061932 | 0.0061932 | 0.0061932 | 0.0 | 0.60 Comm | 0.028139 | 0.028139 | 0.028139 | 0.0 | 2.74 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.02 Modify | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 0.09 Other | | 0.09095 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22905 ave 22905 max 22905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22905 Ave neighs/atom = 197.457 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 : 46812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46812 -410.46007 -410.46007 -28.496249 42.145379 -54.120937 -73.51319 -410.46007 0 46900 -410.4601 -410.4601 -0.90701913 -2.7215877 0.43055073 -0.43002039 -410.4601 0 47000 -410.4601 -410.4601 -0.17365671 -0.34576175 -0.084402137 -0.090806236 -410.4601 0 47100 -410.4601 -410.4601 -0.0035393547 0.0022287315 -0.0040673013 -0.0087794942 -410.4601 0 47200 -410.4601 -410.4601 0.00036755391 -0.0014297234 0.0011410331 0.001391352 -410.4601 0 47300 -410.4601 -410.4601 -4.2195384e-07 -4.1686754e-07 -4.3889795e-07 -4.1009604e-07 -410.4601 0 47400 -410.4601 -410.4601 6.0205384e-09 -1.6984228e-08 3.3190579e-08 1.8552646e-09 -410.4601 0 47500 -410.4601 -410.4601 -6.0711237e-09 -5.0923532e-09 -8.6381498e-09 -4.4828682e-09 -410.4601 0 47563 -410.4601 -410.4601 -2.4468613e-09 -2.550564e-09 -2.6546549e-09 -2.1353649e-09 -410.4601 0 Loop time of 0.950708 on 1 procs for 751 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.460072333 -410.460097574 -410.460097574 Force two-norm initial, final = 0.0878657 4.08462e-12 Force max component initial, final = 0.0629308 2.27253e-12 Final line search alpha, max atom move = 1 2.27253e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83011 | 0.83011 | 0.83011 | 0.0 | 87.31 Neigh | 0.0098696 | 0.0098696 | 0.0098696 | 0.0 | 1.04 Comm | 0.02616 | 0.02616 | 0.02616 | 0.0 | 2.75 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.09 Other | | 0.0836 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22905 ave 22905 max 22905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22905 Ave neighs/atom = 197.457 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 : 47563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47563 -410.46494 -410.46494 -23.214261 51.406755 -54.532911 -66.516626 -410.46494 0 47600 -410.46496 -410.46496 1.263914 0.87607517 3.6810263 -0.76535964 -410.46496 0 47700 -410.46496 -410.46496 0.34512543 0.35183396 -0.40763878 1.0911811 -410.46496 0 47800 -410.46496 -410.46496 0.03275803 0.025757103 0.025797593 0.046719393 -410.46496 0 47900 -410.46496 -410.46496 0.00023173761 5.1710769e-05 0.00036107986 0.00028242219 -410.46496 0 48000 -410.46496 -410.46496 -1.6976841e-07 -1.0363852e-06 4.8747396e-08 4.7833256e-07 -410.46496 0 48100 -410.46496 -410.46496 -4.5003879e-08 -4.0447141e-08 -4.5420086e-08 -4.914441e-08 -410.46496 0 48108 -410.46496 -410.46496 2.5312591e-09 3.4791127e-08 -2.3504883e-08 -3.6924672e-09 -410.46496 0 Loop time of 0.697569 on 1 procs for 545 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.464937514 -410.464960242 -410.464960242 Force two-norm initial, final = 0.0874459 3.72236e-11 Force max component initial, final = 0.0569401 2.97802e-11 Final line search alpha, max atom move = 1 2.97802e-11 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60959 | 0.60959 | 0.60959 | 0.0 | 87.39 Neigh | 0.006017 | 0.006017 | 0.006017 | 0.0 | 0.86 Comm | 0.019368 | 0.019368 | 0.019368 | 0.0 | 2.78 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.09 Other | | 0.06184 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22905 ave 22905 max 22905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22905 Ave neighs/atom = 197.457 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 : 48108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48108 -410.46974 -410.46974 -22.863499 52.312789 -54.88341 -66.019875 -410.46974 0 48200 -410.46977 -410.46977 0.83158607 0.83299568 0.7284255 0.93333703 -410.46977 0 48300 -410.46977 -410.46977 -0.36832904 -0.41595749 -0.25039076 -0.43863886 -410.46977 0 48400 -410.46977 -410.46977 0.0034933965 -0.008453466 0.0088731033 0.010060552 -410.46977 0 48500 -410.46977 -410.46977 -0.00022812817 -0.00022536369 -0.00043395157 -2.5069253e-05 -410.46977 0 48600 -410.46977 -410.46977 1.2763554e-05 -4.1206916e-06 2.3617634e-06 4.0049589e-05 -410.46977 0 48698 -410.46977 -410.46977 -2.3960472e-06 -3.4540637e-06 -1.3427782e-06 -2.3912997e-06 -410.46977 0 Loop time of 0.741496 on 1 procs for 590 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.469744454 -410.469766823 -410.469766823 Force two-norm initial, final = 0.0876826 3.79437e-09 Force max component initial, final = 0.0565139 2.95653e-09 Final line search alpha, max atom move = 1 2.95653e-09 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64888 | 0.64888 | 0.64888 | 0.0 | 87.51 Neigh | 0.0061185 | 0.0061185 | 0.0061185 | 0.0 | 0.83 Comm | 0.020642 | 0.020642 | 0.020642 | 0.0 | 2.78 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.09 Other | | 0.06506 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22905 ave 22905 max 22905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22905 Ave neighs/atom = 197.457 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 : 48698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48698 -410.47447 -410.47447 -21.409883 54.839007 -55.191601 -63.877056 -410.47447 0 48700 -410.47448 -410.47448 -7.2784466 -6.3453372 -13.896935 -1.5930675 -410.47448 0 48800 -410.47449 -410.47449 0.35660367 -0.20407679 0.2579179 1.0159699 -410.47449 0 48900 -410.47449 -410.47449 0.32976953 0.089637207 0.74287697 0.1567944 -410.47449 0 48995 -410.47449 -410.47449 -0.028162924 -0.021835713 -0.035084477 -0.027568584 -410.47449 0 Loop time of 0.378766 on 1 procs for 297 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.474472941 -410.474494384 -410.474494384 Force two-norm initial, final = 0.0877179 6.87691e-05 Force max component initial, final = 0.0546786 3.00329e-05 Final line search alpha, max atom move = 1 3.00329e-05 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32823 | 0.32823 | 0.32823 | 0.0 | 86.66 Neigh | 0.0064511 | 0.0064511 | 0.0064511 | 0.0 | 1.70 Comm | 0.010477 | 0.010477 | 0.010477 | 0.0 | 2.77 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.09 Other | | 0.03321 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22929 ave 22929 max 22929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22929 Ave neighs/atom = 197.664 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 : 48995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48995 -410.4791 -410.4791 -19.91346 57.249134 -55.484105 -61.505408 -410.4791 0 49000 -410.47911 -410.47911 -23.229481 6.2857262 18.001001 -93.975169 -410.47911 0 49100 -410.47912 -410.47912 1.1226288 0.33084274 0.36672113 2.6703226 -410.47912 0 49200 -410.47912 -410.47912 0.020402279 -0.023589061 0.072693354 0.012102544 -410.47912 0 49300 -410.47912 -410.47912 -3.5342862e-05 0.00054583172 0.00057927864 -0.0012311389 -410.47912 0 49400 -410.47912 -410.47912 2.1249885e-05 4.2603241e-05 -1.4248358e-05 3.5394772e-05 -410.47912 0 49478 -410.47912 -410.47912 -7.7356863e-09 -8.3584103e-09 -5.1194226e-09 -9.729226e-09 -410.47912 0 Loop time of 0.602995 on 1 procs for 483 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.479095682 -410.479116064 -410.479116064 Force two-norm initial, final = 0.0876558 1.49118e-11 Force max component initial, final = 0.0526477 8.32818e-12 Final line search alpha, max atom move = 1 8.32818e-12 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52602 | 0.52602 | 0.52602 | 0.0 | 87.23 Neigh | 0.0072305 | 0.0072305 | 0.0072305 | 0.0 | 1.20 Comm | 0.017001 | 0.017001 | 0.017001 | 0.0 | 2.82 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.09 Other | | 0.05208 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22929 ave 22929 max 22929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22929 Ave neighs/atom = 197.664 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 : 49478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49478 -410.48359 -410.48359 -18.286921 59.605688 -55.6518 -58.81465 -410.48359 0 49500 -410.4836 -410.4836 0.93446285 0.79418347 2.2526547 -0.24344959 -410.4836 0 49600 -410.4836 -410.4836 0.45452089 0.83142582 0.44919858 0.082938249 -410.4836 0 49700 -410.4836 -410.4836 0.049791183 0.053991831 0.07527354 0.020108177 -410.4836 0 49800 -410.4836 -410.4836 -0.0017505253 -0.0013177851 -0.0082580619 0.004324271 -410.4836 0 49900 -410.4836 -410.4836 -1.2376007e-06 2.0251691e-05 -2.4773278e-05 8.0878515e-07 -410.4836 0 50000 -410.4836 -410.4836 -7.7720345e-08 7.4784449e-09 -3.042203e-08 -2.1021745e-07 -410.4836 0 50100 -410.4836 -410.4836 -7.4975869e-10 1.2842224e-08 -2.122725e-08 6.1357493e-09 -410.4836 0 50200 -410.4836 -410.4836 -1.3108773e-08 -1.1336187e-08 -2.4103753e-08 -3.8863803e-09 -410.4836 0 50217 -410.4836 -410.4836 1.2263359e-08 1.1924078e-08 4.1183681e-08 -1.6317682e-08 -410.4836 0 Loop time of 0.947516 on 1 procs for 739 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.483585232 -410.483604436 -410.483604436 Force two-norm initial, final = 0.0874315 3.98142e-11 Force max component initial, final = 0.0510207 3.5253e-11 Final line search alpha, max atom move = 1 3.5253e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83221 | 0.83221 | 0.83221 | 0.0 | 87.83 Neigh | 0.0035412 | 0.0035412 | 0.0035412 | 0.0 | 0.37 Comm | 0.02633 | 0.02633 | 0.02633 | 0.0 | 2.78 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.10 Other | | 0.08434 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22929 ave 22929 max 22929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22929 Ave neighs/atom = 197.664 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50217 -410.48792 -410.48792 -20.164824 55.968523 -55.796041 -60.666955 -410.48792 0 50300 -410.48794 -410.48794 0.97175376 0.56390404 1.1125518 1.2388054 -410.48794 0 50400 -410.48794 -410.48794 0.022272348 0.20329633 0.34147711 -0.4779564 -410.48794 0 50500 -410.48794 -410.48794 0.0016023355 0.0061979154 5.4310323e-05 -0.0014452192 -410.48794 0 50600 -410.48794 -410.48794 -0.0014043872 -0.0023566278 -0.00031234717 -0.0015441866 -410.48794 0 50602 -410.48794 -410.48794 -7.0758118e-06 -1.5274303e-05 -4.0658552e-05 3.470542e-05 -410.48794 0 Loop time of 0.479359 on 1 procs for 385 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.487916457 -410.487935675 -410.487935675 Force two-norm initial, final = 0.0866169 2.54132e-07 Force max component initial, final = 0.0519284 6.21816e-08 Final line search alpha, max atom move = 1 6.21816e-08 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41968 | 0.41968 | 0.41968 | 0.0 | 87.55 Neigh | 0.0045002 | 0.0045002 | 0.0045002 | 0.0 | 0.94 Comm | 0.013085 | 0.013085 | 0.013085 | 0.0 | 2.73 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.09 Other | | 0.04159 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22909 ave 22909 max 22909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22909 Ave neighs/atom = 197.491 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 : 50602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50602 -410.4921 -410.4921 -24.897525 47.464857 -55.894146 -66.263287 -410.4921 0 50700 -410.49212 -410.49212 -0.36448849 2.5392492 2.1887128 -5.8214275 -410.49212 0 50800 -410.49212 -410.49212 0.78774986 0.32485466 0.37064577 1.6677491 -410.49212 0 50900 -410.49212 -410.49212 0.16613972 0.2018534 0.18738876 0.109177 -410.49212 0 51000 -410.49212 -410.49212 -0.00091017501 -0.034123105 0.017209865 0.014182715 -410.49212 0 51083 -410.49212 -410.49212 0.00015836544 -0.00020667826 0.00065348356 2.8291014e-05 -410.49212 0 Loop time of 0.623691 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 = -410.492100248 -410.492120619 -410.492120619 Force two-norm initial, final = 0.0859532 5.95264e-07 Force max component initial, final = 0.0567178 5.59356e-07 Final line search alpha, max atom move = 1 5.59356e-07 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54232 | 0.54232 | 0.54232 | 0.0 | 86.95 Neigh | 0.0081518 | 0.0081518 | 0.0081518 | 0.0 | 1.31 Comm | 0.017311 | 0.017311 | 0.017311 | 0.0 | 2.78 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.09 Other | | 0.05524 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22901 ave 22901 max 22901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22901 Ave neighs/atom = 197.422 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 : 51083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51083 -410.4961 -410.4961 -17.668317 58.513896 -55.947775 -55.571073 -410.4961 0 51100 -410.49612 -410.49612 0.37397271 1.0675906 1.0079998 -0.95367218 -410.49612 0 51200 -410.49612 -410.49612 0.044473036 0.030128542 0.083607915 0.019682651 -410.49612 0 51300 -410.49612 -410.49612 0.00280679 0.02449068 0.0019469092 -0.01801722 -410.49612 0 51400 -410.49612 -410.49612 0.00016623373 2.9664256e-05 0.00038693004 8.2106901e-05 -410.49612 0 51500 -410.49612 -410.49612 -3.2413348e-05 -3.2470615e-05 -3.1352012e-05 -3.3417417e-05 -410.49612 0 51600 -410.49612 -410.49612 2.671813e-08 1.9478147e-08 1.5316687e-08 4.5359556e-08 -410.49612 0 51689 -410.49612 -410.49612 -1.1075792e-09 -2.0813573e-09 8.7372022e-10 -2.1151005e-09 -410.49612 0 Loop time of 0.730402 on 1 procs for 606 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.496104781 -410.496121371 -410.496121371 Force two-norm initial, final = 0.0851807 3.05266e-12 Force max component initial, final = 0.0500837 1.8104e-12 Final line search alpha, max atom move = 1 1.8104e-12 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64437 | 0.64437 | 0.64437 | 0.0 | 88.22 Neigh | 0.0018301 | 0.0018301 | 0.0018301 | 0.0 | 0.25 Comm | 0.020174 | 0.020174 | 0.020174 | 0.0 | 2.76 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.09 Other | | 0.06326 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22901 ave 22901 max 22901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22901 Ave neighs/atom = 197.422 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51689 -410.49989 -410.49989 -17.806906 57.129548 -55.911679 -54.638588 -410.49989 0 51700 -410.49991 -410.49991 -11.879793 -16.03972 -13.870972 -5.7286854 -410.49991 0 51800 -410.49991 -410.49991 -0.1805887 1.1210251 -1.2431337 -0.41965746 -410.49991 0 51900 -410.49991 -410.49991 -0.24379025 -0.11935158 -0.19024175 -0.42177741 -410.49991 0 52000 -410.49991 -410.49991 0.013306627 -0.02694465 0.039592268 0.027272262 -410.49991 0 52100 -410.49991 -410.49991 0.11996957 0.073665562 0.087190656 0.1990525 -410.49991 0 52200 -410.49991 -410.49991 0.00010587062 -1.4755621e-05 0.0001874015 0.00014496598 -410.49991 0 52300 -410.49991 -410.49991 6.2158442e-06 3.7351246e-06 7.3181529e-06 7.594255e-06 -410.49991 0 52384 -410.49991 -410.49991 -4.648696e-09 -4.4043102e-09 -6.1249944e-09 -3.4167834e-09 -410.49991 0 Loop time of 0.834994 on 1 procs for 695 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.49989352 -410.499909207 -410.499909207 Force two-norm initial, final = 0.0839271 8.55472e-12 Force max component initial, final = 0.0488982 5.24263e-12 Final line search alpha, max atom move = 1 5.24263e-12 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73511 | 0.73511 | 0.73511 | 0.0 | 88.04 Neigh | 0.0033433 | 0.0033433 | 0.0033433 | 0.0 | 0.40 Comm | 0.022721 | 0.022721 | 0.022721 | 0.0 | 2.72 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.09 Other | | 0.07295 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22901 ave 22901 max 22901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22901 Ave neighs/atom = 197.422 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52384 -410.50344 -410.50344 -15.607745 59.360086 -55.810261 -50.373059 -410.50344 0 52400 -410.50345 -410.50345 9.4850306 13.839633 7.3117025 7.3037561 -410.50345 0 52500 -410.50345 -410.50345 0.20156428 -0.07811236 0.41349504 0.26931016 -410.50345 0 52600 -410.50345 -410.50345 0.011740377 0.0045751485 0.016626302 0.014019679 -410.50345 0 52700 -410.50345 -410.50345 0.0088952468 0.0082293291 0.0097947046 0.0086617068 -410.50345 0 52800 -410.50345 -410.50345 0.00075569163 -0.00099464112 0.0032655845 -3.8685367e-06 -410.50345 0 52900 -410.50345 -410.50345 4.8459594e-05 -0.00012782619 0.00028629699 -1.3092014e-05 -410.50345 0 53000 -410.50345 -410.50345 7.4454557e-07 8.0632905e-07 4.5593598e-07 9.7137168e-07 -410.50345 0 53100 -410.50345 -410.50345 -1.3016221e-08 2.8228559e-08 -7.6853344e-08 9.5761207e-09 -410.50345 0 53188 -410.50345 -410.50345 6.4552393e-10 -1.7068289e-09 -2.1986172e-09 5.8420179e-09 -410.50345 0 Loop time of 1.01974 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 = -410.503440486 -410.503454437 -410.503454437 Force two-norm initial, final = 0.0829071 7.49552e-12 Force max component initial, final = 0.0508066 5.00028e-12 Final line search alpha, max atom move = 1 5.00028e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89511 | 0.89511 | 0.89511 | 0.0 | 87.78 Neigh | 0.0048449 | 0.0048449 | 0.0048449 | 0.0 | 0.48 Comm | 0.027977 | 0.027977 | 0.027977 | 0.0 | 2.74 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.02 Modify | 0.00092959 | 0.00092959 | 0.00092959 | 0.0 | 0.09 Other | | 0.09067 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22901 ave 22901 max 22901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22901 Ave neighs/atom = 197.422 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53188 -410.50671 -410.50671 -13.329127 61.464719 -55.631621 -45.820479 -410.50671 0 53200 -410.50673 -410.50673 1.8786602 0.80813588 -0.44579963 5.2736444 -410.50673 0 53300 -410.50673 -410.50673 0.36500369 -0.31485125 1.4274501 -0.017587763 -410.50673 0 53400 -410.50673 -410.50673 0.0072858793 -0.07996713 -0.024997594 0.12682236 -410.50673 0 53492 -410.50673 -410.50673 0.0016201283 -0.025961423 0.0090045744 0.021817234 -410.50673 0 Loop time of 0.372926 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 = -410.506714675 -410.5067269 -410.5067269 Force two-norm initial, final = 0.0818561 3.0119e-05 Force max component initial, final = 0.0526074 2.22188e-05 Final line search alpha, max atom move = 1 2.22188e-05 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32611 | 0.32611 | 0.32611 | 0.0 | 87.45 Neigh | 0.00296 | 0.00296 | 0.00296 | 0.0 | 0.79 Comm | 0.010397 | 0.010397 | 0.010397 | 0.0 | 2.79 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.09 Other | | 0.03306 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22693 ave 22693 max 22693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22693 Ave neighs/atom = 195.629 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53492 -410.50969 -410.50969 -10.967798 63.416698 -55.36308 -40.957011 -410.50969 0 53500 -410.50969 -410.50969 14.897755 17.938251 11.402459 15.352555 -410.50969 0 53600 -410.5097 -410.5097 -0.09042139 0.26915956 -0.00051844804 -0.53990528 -410.5097 0 53700 -410.5097 -410.5097 0.12640798 0.031420163 0.074510749 0.27329304 -410.5097 0 53800 -410.5097 -410.5097 -0.0017529557 0.0037026908 0.0009977085 -0.0099592665 -410.5097 0 53900 -410.5097 -410.5097 0.0003027702 0.00038055409 8.8342481e-05 0.00043941404 -410.5097 0 54000 -410.5097 -410.5097 0.00010486941 0.00012101848 0.00014241046 5.1179288e-05 -410.5097 0 54100 -410.5097 -410.5097 -3.8456978e-06 -1.9804913e-06 -3.1704666e-06 -6.3861355e-06 -410.5097 0 54200 -410.5097 -410.5097 2.4368082e-08 -8.2099522e-07 2.7936345e-07 6.1473602e-07 -410.5097 0 54286 -410.5097 -410.5097 -2.1765462e-08 -7.1081226e-08 -1.7415025e-08 2.3199864e-08 -410.5097 0 Loop time of 0.946529 on 1 procs for 794 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.509686172 -410.509696712 -410.509696712 Force two-norm initial, final = 0.0807744 6.64441e-11 Force max component initial, final = 0.0542775 6.08335e-11 Final line search alpha, max atom move = 1 6.08335e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83602 | 0.83602 | 0.83602 | 0.0 | 88.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026086 | 0.026086 | 0.026086 | 0.0 | 2.76 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.10 Other | | 0.08328 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22685 ave 22685 max 22685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22685 Ave neighs/atom = 195.56 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54286 -410.51233 -410.51233 -8.5278676 65.293018 -55.028176 -35.848445 -410.51233 0 54300 -410.51233 -410.51233 0.33390205 3.971697 -1.9618634 -1.0081274 -410.51233 0 54400 -410.51233 -410.51233 0.06873953 0.063290921 0.15079458 -0.0078669124 -410.51233 0 54500 -410.51233 -410.51233 0.086603206 -0.070096786 0.12237678 0.20752962 -410.51233 0 54600 -410.51233 -410.51233 0.078356056 -0.0085001206 0.12540662 0.11816166 -410.51233 0 54700 -410.51233 -410.51233 0.060520536 -0.049487144 0.060882371 0.17016638 -410.51233 0 54718 -410.51233 -410.51233 0.091009194 0.18486953 0.060762353 0.027395703 -410.51233 0 Loop time of 0.523635 on 1 procs for 432 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.512325479 -410.512334423 -410.512334423 Force two-norm initial, final = 0.0797782 0.000168464 Force max component initial, final = 0.0558829 0.000158216 Final line search alpha, max atom move = 1 0.000158216 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46046 | 0.46046 | 0.46046 | 0.0 | 87.94 Neigh | 0.0013952 | 0.0013952 | 0.0013952 | 0.0 | 0.27 Comm | 0.014624 | 0.014624 | 0.014624 | 0.0 | 2.79 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.09 Other | | 0.04654 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22685 ave 22685 max 22685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22685 Ave neighs/atom = 195.56 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54718 -410.5146 -410.5146 -5.9132999 67.200053 -54.536151 -30.403801 -410.5146 0 54800 -410.51461 -410.51461 -0.43251349 -0.82875128 0.19452476 -0.66331395 -410.51461 0 54900 -410.51461 -410.51461 -0.0018765508 -0.010128062 0.012028321 -0.0075299114 -410.51461 0 55000 -410.51461 -410.51461 -0.00019896181 0.00019886313 -0.00097252875 0.00017678019 -410.51461 0 55100 -410.51461 -410.51461 3.8046115e-06 3.4166674e-05 -3.0460913e-05 7.7080731e-06 -410.51461 0 55200 -410.51461 -410.51461 4.2082613e-09 5.6949443e-09 3.2572696e-08 -2.5642857e-08 -410.51461 0 55206 -410.51461 -410.51461 4.8613523e-08 5.7805749e-08 5.4981136e-08 3.3053682e-08 -410.51461 0 Loop time of 0.585063 on 1 procs for 488 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.514603725 -410.514611207 -410.514611207 Force two-norm initial, final = 0.0789005 7.48516e-11 Force max component initial, final = 0.0575147 4.94713e-11 Final line search alpha, max atom move = 1 4.94713e-11 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51448 | 0.51448 | 0.51448 | 0.0 | 87.94 Neigh | 0.0020142 | 0.0020142 | 0.0020142 | 0.0 | 0.34 Comm | 0.016316 | 0.016316 | 0.016316 | 0.0 | 2.79 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.09 Other | | 0.05162 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22677 ave 22677 max 22677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22677 Ave neighs/atom = 195.491 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 : 55206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55206 -410.51649 -410.51649 -3.3987251 68.609543 -54.075471 -24.730248 -410.51649 0 55300 -410.5165 -410.5165 0.44731599 0.4174159 0.82724513 0.097286923 -410.5165 0 55400 -410.5165 -410.5165 -0.36743248 -0.2836981 -0.25361886 -0.5649805 -410.5165 0 55500 -410.5165 -410.5165 0.0098144906 0.093710738 0.047581476 -0.11184874 -410.5165 0 55600 -410.5165 -410.5165 -0.031008302 0.0074896142 0.024043017 -0.12455754 -410.5165 0 55700 -410.5165 -410.5165 0.0034410491 0.002919295 0.0048336329 0.0025702196 -410.5165 0 55800 -410.5165 -410.5165 -0.00018695779 0.00013877999 -0.00042205434 -0.00027759903 -410.5165 0 55826 -410.5165 -410.5165 -0.00050213195 -0.00049884223 -0.00046416267 -0.00054339093 -410.5165 0 Loop time of 0.75256 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 = -410.516492867 -410.516499043 -410.516499043 Force two-norm initial, final = 0.077985 7.66125e-07 Force max component initial, final = 0.0587208 4.65077e-07 Final line search alpha, max atom move = 1 4.65077e-07 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66371 | 0.66371 | 0.66371 | 0.0 | 88.19 Neigh | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.12 Comm | 0.02057 | 0.02057 | 0.02057 | 0.0 | 2.73 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.10 Other | | 0.06656 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22669 ave 22669 max 22669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22669 Ave neighs/atom = 195.422 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 : 55826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55826 -410.51797 -410.51797 -3.4054551 62.899872 -53.461439 -19.654799 -410.51797 0 55900 -410.51797 -410.51797 0.24224167 0.34491848 0.45552382 -0.073717271 -410.51797 0 56000 -410.51797 -410.51797 -0.26241427 -0.47411113 -0.58898427 0.27585259 -410.51797 0 56100 -410.51797 -410.51797 -0.080362509 -0.12588838 -0.13757278 0.022373632 -410.51797 0 56119 -410.51797 -410.51797 0.021914374 0.015995868 0.044269736 0.0054775186 -410.51797 0 Loop time of 0.347683 on 1 procs for 293 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.517969014 -410.517973839 -410.517973839 Force two-norm initial, final = 0.0728311 5.12336e-05 Force max component initial, final = 0.0538339 3.78907e-05 Final line search alpha, max atom move = 1 3.78907e-05 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30613 | 0.30613 | 0.30613 | 0.0 | 88.05 Neigh | 0.0010631 | 0.0010631 | 0.0010631 | 0.0 | 0.31 Comm | 0.009732 | 0.009732 | 0.009732 | 0.0 | 2.80 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.09 Other | | 0.03037 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22653 ave 22653 max 22653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22653 Ave neighs/atom = 195.284 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 : 56119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56119 -410.51903 -410.51903 -2.8329754 58.362577 -52.712928 -14.148575 -410.51903 0 56200 -410.51903 -410.51903 -0.13437608 -0.12452312 -0.098112785 -0.18049233 -410.51903 0 56300 -410.51903 -410.51903 -0.10162068 -0.21339787 -0.14662787 0.0551637 -410.51903 0 56400 -410.51903 -410.51903 4.8799426e-05 2.4048611e-05 6.1115134e-05 6.1234533e-05 -410.51903 0 56500 -410.51903 -410.51903 6.4411012e-08 1.4265994e-06 -3.8812958e-07 -8.4523675e-07 -410.51903 0 56600 -410.51903 -410.51903 8.5360443e-08 7.2329566e-08 9.4759419e-08 8.8992344e-08 -410.51903 0 56614 -410.51903 -410.51903 -8.2290612e-10 7.3223847e-08 -8.2814605e-08 7.1220397e-09 -410.51903 0 Loop time of 0.603199 on 1 procs for 495 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.519031081 -410.519034781 -410.519034781 Force two-norm initial, final = 0.0685215 9.56819e-11 Force max component initial, final = 0.0499505 7.08812e-11 Final line search alpha, max atom move = 1 7.08812e-11 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53171 | 0.53171 | 0.53171 | 0.0 | 88.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01721 | 0.01721 | 0.01721 | 0.0 | 2.85 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.09 Other | | 0.05362 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22653 ave 22653 max 22653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22653 Ave neighs/atom = 195.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56614 -410.51965 -410.51965 -1.3940066 59.796895 -55.869607 -8.1093083 -410.51965 0 56700 -410.51965 -410.51965 0.57110706 0.78771701 1.1329055 -0.2073013 -410.51965 0 56800 -410.51965 -410.51965 -0.27686336 -0.020297561 -0.42738895 -0.38290357 -410.51965 0 56900 -410.51965 -410.51965 0.048168804 0.1405956 -0.014846238 0.018757048 -410.51965 0 57000 -410.51965 -410.51965 -0.0088824286 -0.0065640503 -0.018659905 -0.0014233302 -410.51965 0 57100 -410.51965 -410.51965 -0.00049249711 -0.00067078701 -0.00075783148 -4.8872845e-05 -410.51965 0 57200 -410.51965 -410.51965 -1.139077e-07 -1.4016124e-06 -1.1385457e-07 1.1737439e-06 -410.51965 0 57218 -410.51965 -410.51965 -1.268964e-07 3.314131e-07 1.1627168e-06 -1.8748191e-06 -410.51965 0 Loop time of 0.719026 on 1 procs for 604 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.519647293 -410.519650599 -410.519650599 Force two-norm initial, final = 0.0704531 2.7745e-09 Force max component initial, final = 0.0511779 1.60459e-09 Final line search alpha, max atom move = 1 1.60459e-09 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63499 | 0.63499 | 0.63499 | 0.0 | 88.31 Neigh | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.12 Comm | 0.019573 | 0.019573 | 0.019573 | 0.0 | 2.72 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.10 Other | | 0.06272 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22645 ave 22645 max 22645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22645 Ave neighs/atom = 195.216 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 : 57218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57218 -410.5198 -410.5198 5.5133209 63.848246 -47.30524 -0.0030430106 -410.5198 0 57300 -410.5198 -410.5198 -0.15497795 -0.25578423 -0.055975316 -0.1531743 -410.5198 0 57400 -410.5198 -410.5198 0.050599907 0.026437416 0.10089191 0.024470398 -410.5198 0 57500 -410.5198 -410.5198 0.0040926516 0.0076900305 -0.001093436 0.0056813603 -410.5198 0 57600 -410.5198 -410.5198 -0.0029611115 -0.00082269874 -0.0034815432 -0.0045790924 -410.5198 0 57700 -410.5198 -410.5198 4.2161081e-05 0.00044140585 -0.0020478443 0.0017329217 -410.5198 0 57800 -410.5198 -410.5198 0.0026957838 0.0034703709 0.0033720996 0.001244881 -410.5198 0 57816 -410.5198 -410.5198 0.00014812664 0.00097013631 4.2546786e-05 -0.00056830316 -410.5198 0 Loop time of 0.7575 on 1 procs for 598 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.519795728 -410.51979876 -410.51979876 Force two-norm initial, final = 0.0680718 9.84167e-07 Force max component initial, final = 0.0546452 8.30262e-07 Final line search alpha, max atom move = 1 8.30262e-07 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66672 | 0.66672 | 0.66672 | 0.0 | 88.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021145 | 0.021145 | 0.021145 | 0.0 | 2.79 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.09 Other | | 0.06883 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22645 ave 22645 max 22645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22645 Ave neighs/atom = 195.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57816 -410.51953 -410.51953 -1.8404565 -66.053502 57.997214 2.5349179 -410.51953 0 57900 -410.51954 -410.51954 -0.74801465 -0.58548583 -1.2514653 -0.40709282 -410.51954 0 58000 -410.51954 -410.51954 -0.075303006 -0.14215781 -0.057025907 -0.026725304 -410.51954 0 58100 -410.51954 -410.51954 -0.0077395361 -0.0046239709 -0.004845637 -0.013749 -410.51954 0 58169 -410.51954 -410.51954 0.00031061125 0.0076337734 -0.0017941034 -0.0049078363 -410.51954 0 Loop time of 0.420327 on 1 procs for 353 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.519532899 -410.519536361 -410.519536361 Force two-norm initial, final = 0.0753116 8.87002e-06 Force max component initial, final = 0.0565328 6.53383e-06 Final line search alpha, max atom move = 1 6.53383e-06 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37199 | 0.37199 | 0.37199 | 0.0 | 88.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011465 | 0.011465 | 0.011465 | 0.0 | 2.73 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.09 Other | | 0.03643 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22649 ave 22649 max 22649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22649 Ave neighs/atom = 195.25 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58169 -410.51875 -410.51875 -0.04712616 -65.678134 56.577642 8.9591133 -410.51875 0 58200 -410.51876 -410.51876 1.2136825 0.0071772958 2.2287058 1.4051645 -410.51876 0 58288 -410.51876 -410.51876 0.020076005 0.048709374 -0.022830136 0.034348778 -410.51876 0 Loop time of 0.157973 on 1 procs for 119 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 = -410.518754319 -410.518757985 -410.518757985 Force two-norm initial, final = 0.0746663 7.75316e-05 Force max component initial, final = 0.0562115 4.16909e-05 Final line search alpha, max atom move = 1 4.16909e-05 Iterations, force evaluations = 119 238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13892 | 0.13892 | 0.13892 | 0.0 | 87.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043681 | 0.0043681 | 0.0043681 | 0.0 | 2.77 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.02 Modify | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.10 Other | | 0.0145 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22657 ave 22657 max 22657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22657 Ave neighs/atom = 195.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58288 -410.51749 -410.51749 2.7172749 -63.145938 57.288446 14.009317 -410.51749 0 58300 -410.51749 -410.51749 -2.4729198 -2.8219148 -4.008965 -0.58787952 -410.51749 0 58400 -410.51749 -410.51749 0.0065258521 0.16461586 -0.13633908 -0.0086992247 -410.51749 0 58493 -410.51749 -410.51749 0.00068469119 0.0045230329 0.0033329963 -0.0058019557 -410.51749 0 Loop time of 0.252378 on 1 procs for 205 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.517485381 -410.517489478 -410.517489478 Force two-norm initial, final = 0.0740881 7.64932e-06 Force max component initial, final = 0.0540443 4.96566e-06 Final line search alpha, max atom move = 1 4.96566e-06 Iterations, force evaluations = 205 410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22035 | 0.22035 | 0.22035 | 0.0 | 87.31 Neigh | 0.0027571 | 0.0027571 | 0.0027571 | 0.0 | 1.09 Comm | 0.0069988 | 0.0069988 | 0.0069988 | 0.0 | 2.77 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.02 Modify | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.09 Other | | 0.022 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22657 ave 22657 max 22657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22657 Ave neighs/atom = 195.319 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 : 58493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58493 -410.51576 -410.51576 3.3171211 -68.930078 57.944502 20.936939 -410.51576 0 58500 -410.51576 -410.51576 2.9254616 3.4234771 0.14379467 5.2091129 -410.51576 0 58600 -410.51576 -410.51576 -0.013490325 0.047652782 -0.047615338 -0.040508418 -410.51576 0 58700 -410.51576 -410.51576 0.086558959 -0.020335766 -0.026456183 0.30646883 -410.51576 0 58800 -410.51576 -410.51576 -0.01209673 -0.019001203 -0.017458814 0.00016982761 -410.51576 0 58900 -410.51576 -410.51576 -0.00024477758 0.00030996878 -0.0008507778 -0.00019352371 -410.51576 0 59000 -410.51576 -410.51576 -2.7112315e-06 -2.9676262e-06 -3.8535377e-06 -1.3125306e-06 -410.51576 0 59100 -410.51576 -410.51576 -4.0700276e-08 -3.8207875e-08 -3.6480301e-08 -4.7412654e-08 -410.51576 0 59169 -410.51576 -410.51576 -6.2330072e-09 -3.7850229e-09 -9.0779003e-09 -5.8360983e-09 -410.51576 0 Loop time of 0.833971 on 1 procs for 676 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.51575628 -410.515761803 -410.515761803 Force two-norm initial, final = 0.0793412 1.08851e-11 Force max component initial, final = 0.0589948 7.76908e-12 Final line search alpha, max atom move = 1 7.76908e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73456 | 0.73456 | 0.73456 | 0.0 | 88.08 Neigh | 0.0013778 | 0.0013778 | 0.0013778 | 0.0 | 0.17 Comm | 0.022874 | 0.022874 | 0.022874 | 0.0 | 2.74 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.09 Other | | 0.0742 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22681 ave 22681 max 22681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22681 Ave neighs/atom = 195.526 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59169 -410.51357 -410.51357 3.3065675 -74.42353 58.469267 25.873966 -410.51357 0 59200 -410.51358 -410.51358 -0.24932562 -0.24371753 -0.10687156 -0.39738778 -410.51358 0 59300 -410.51358 -410.51358 -0.017549752 -0.066814525 0.054016774 -0.039851506 -410.51358 0 59400 -410.51358 -410.51358 -0.011407503 -0.016685053 -0.015102104 -0.0024353513 -410.51358 0 59500 -410.51358 -410.51358 -0.0055325494 -0.021570591 0.011562054 -0.0065891114 -410.51358 0 59600 -410.51358 -410.51358 0.0033284767 -0.0040559112 0.001485802 0.012555539 -410.51358 0 59700 -410.51358 -410.51358 0.00026601954 3.9411668e-05 5.8266693e-05 0.00070038027 -410.51358 0 59800 -410.51358 -410.51358 0.00049841658 -0.00019018403 0.00073954152 0.00094589224 -410.51358 0 59900 -410.51358 -410.51358 -2.7266877e-06 -8.5078837e-06 -0.00014893139 0.00014925921 -410.51358 0 60000 -410.51358 -410.51358 7.4136856e-09 -1.1647169e-09 7.7222999e-09 1.5683474e-08 -410.51358 0 60046 -410.51358 -410.51358 1.6952408e-08 4.0674633e-08 -1.700471e-08 2.7187303e-08 -410.51358 0 Loop time of 1.12542 on 1 procs for 877 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.51356987 -410.513576792 -410.513576792 Force two-norm initial, final = 0.0842677 5.76838e-11 Force max component initial, final = 0.0636967 3.48144e-11 Final line search alpha, max atom move = 1 3.48144e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99062 | 0.99062 | 0.99062 | 0.0 | 88.02 Neigh | 0.0010529 | 0.0010529 | 0.0010529 | 0.0 | 0.09 Comm | 0.030685 | 0.030685 | 0.030685 | 0.0 | 2.73 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.0010676 | 0.0010676 | 0.0010676 | 0.0 | 0.09 Other | | 0.1018 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22689 ave 22689 max 22689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22689 Ave neighs/atom = 195.595 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60046 -410.51095 -410.51095 5.7099156 -73.214334 58.905189 31.438892 -410.51095 0 60100 -410.51096 -410.51096 -0.26991844 -0.40184454 -0.53767118 0.1297604 -410.51096 0 60200 -410.51096 -410.51096 -0.040950651 -0.089342052 -0.23223957 0.19872967 -410.51096 0 60300 -410.51096 -410.51096 0.0055608679 0.020381196 0.033639326 -0.037337918 -410.51096 0 60327 -410.51096 -410.51096 -0.071294072 -0.091568378 -0.082358685 -0.039955154 -410.51096 0 Loop time of 0.349113 on 1 procs for 281 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.510951339 -410.510959599 -410.510959599 Force two-norm initial, final = 0.0852107 0.000120266 Force max component initial, final = 0.0626619 7.83759e-05 Final line search alpha, max atom move = 1 7.83759e-05 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30565 | 0.30565 | 0.30565 | 0.0 | 87.55 Neigh | 0.0028639 | 0.0028639 | 0.0028639 | 0.0 | 0.82 Comm | 0.0097358 | 0.0097358 | 0.0097358 | 0.0 | 2.79 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.10 Other | | 0.03046 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22689 ave 22689 max 22689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22689 Ave neighs/atom = 195.595 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60327 -410.50793 -410.50793 7.9587552 -71.968396 59.163779 36.680883 -410.50793 0 60400 -410.50794 -410.50794 -1.2615671 -1.3670192 -0.40845082 -2.0092314 -410.50794 0 60500 -410.50794 -410.50794 -0.13708773 -0.32043796 -0.052040713 -0.038784514 -410.50794 0 60600 -410.50794 -410.50794 -0.001687031 0.0081141837 -0.020409437 0.0072341608 -410.50794 0 60700 -410.50794 -410.50794 -0.0002787732 -0.00028384989 -0.00026966589 -0.00028280382 -410.50794 0 60800 -410.50794 -410.50794 -2.5515565e-06 -4.0082273e-06 -9.8995779e-07 -2.6564842e-06 -410.50794 0 60900 -410.50794 -410.50794 -6.6073797e-09 -5.9230343e-09 -3.9883071e-09 -9.9107977e-09 -410.50794 0 61000 -410.50794 -410.50794 5.0928682e-10 9.0425207e-09 -6.1148778e-09 -1.3997824e-09 -410.50794 0 61100 -410.50794 -410.50794 9.0592603e-10 -1.8134721e-09 -2.5109233e-09 7.0421735e-09 -410.50794 0 61180 -410.50794 -410.50794 -3.567079e-09 -6.2807525e-09 3.1454684e-09 -7.5659529e-09 -410.50794 0 Loop time of 1.05608 on 1 procs for 853 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.507929208 -410.507938951 -410.507938951 Force two-norm initial, final = 0.0862223 8.9889e-12 Force max component initial, final = 0.0615958 6.47541e-12 Final line search alpha, max atom move = 1 6.47541e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93252 | 0.93252 | 0.93252 | 0.0 | 88.30 Neigh | 0.0020411 | 0.0020411 | 0.0020411 | 0.0 | 0.19 Comm | 0.02873 | 0.02873 | 0.02873 | 0.0 | 2.72 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.09 Other | | 0.09168 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23610 ave 23610 max 23610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23610 Ave neighs/atom = 203.534 Neighbor list builds = 4 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61180 -410.50453 -410.50453 10.114229 -70.413782 59.496536 41.259932 -410.50453 0 61200 -410.50454 -410.50454 -3.8024455 -9.8393882 -1.0540897 -0.51385871 -410.50454 0 61300 -410.50454 -410.50454 0.17271183 0.15417275 0.24497204 0.1189907 -410.50454 0 61400 -410.50454 -410.50454 0.052737105 -0.0095077836 0.11771864 0.050000457 -410.50454 0 61500 -410.50454 -410.50454 -0.077406023 -0.075177387 -0.015621467 -0.14141922 -410.50454 0 61600 -410.50454 -410.50454 -0.00011830663 -0.0011299045 -0.0028860935 0.0036610781 -410.50454 0 61700 -410.50454 -410.50454 0.00083943289 0.0014138671 0.00060897472 0.00049545685 -410.50454 0 61800 -410.50454 -410.50454 3.9042257e-06 3.5189834e-06 5.4432094e-05 -4.62384e-05 -410.50454 0 61900 -410.50454 -410.50454 3.30164e-07 2.4366841e-06 -1.1727751e-06 -2.73417e-07 -410.50454 0 62000 -410.50454 -410.50454 -1.744763e-08 -3.1642914e-08 1.4446412e-08 -3.5146388e-08 -410.50454 0 62030 -410.50454 -410.50454 -3.3933878e-09 -1.0214489e-08 9.2455917e-09 -9.2112662e-09 -410.50454 0 Loop time of 1.06239 on 1 procs for 850 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.504532856 -410.504544009 -410.504544009 Force two-norm initial, final = 0.0870951 1.47773e-11 Force max component initial, final = 0.0602656 8.74297e-12 Final line search alpha, max atom move = 1 8.74297e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93832 | 0.93832 | 0.93832 | 0.0 | 88.32 Neigh | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.08 Comm | 0.029026 | 0.029026 | 0.029026 | 0.0 | 2.73 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.02 Modify | 0.00098062 | 0.00098062 | 0.00098062 | 0.0 | 0.09 Other | | 0.09295 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22889 ave 22889 max 22889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22889 Ave neighs/atom = 197.319 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62030 -410.50079 -410.50079 12.433653 -68.829344 59.662155 46.468147 -410.50079 0 62100 -410.5008 -410.5008 1.4370449 2.6235878 -2.4822108 4.1697578 -410.5008 0 62200 -410.5008 -410.5008 0.076076525 0.14599241 0.063862774 0.018374387 -410.5008 0 62300 -410.5008 -410.5008 -0.007521295 -0.011127041 -0.022015996 0.010579153 -410.5008 0 62327 -410.5008 -410.5008 0.0081697281 0.0090892996 0.008394337 0.0070255479 -410.5008 0 Loop time of 0.371454 on 1 procs for 297 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.500791796 -410.500804869 -410.500804869 Force two-norm initial, final = 0.0883069 1.32571e-05 Force max component initial, final = 0.05891 7.77994e-06 Final line search alpha, max atom move = 1 7.77994e-06 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32707 | 0.32707 | 0.32707 | 0.0 | 88.05 Neigh | 0.001394 | 0.001394 | 0.001394 | 0.0 | 0.38 Comm | 0.010501 | 0.010501 | 0.010501 | 0.0 | 2.83 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.09 Other | | 0.03206 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22913 ave 22913 max 22913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22913 Ave neighs/atom = 197.526 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62327 -410.49674 -410.49674 14.48574 -67.103218 59.742799 50.81764 -410.49674 0 62400 -410.49675 -410.49675 -0.5229323 -0.59430403 -0.18751415 -0.78697872 -410.49675 0 62500 -410.49675 -410.49675 0.0032116784 -0.0017615441 -0.047865577 0.059262156 -410.49675 0 62600 -410.49675 -410.49675 -0.010200446 -0.016760932 -0.010012371 -0.0038280358 -410.49675 0 62700 -410.49675 -410.49675 -0.012740424 -0.0099246755 -0.014932937 -0.01336366 -410.49675 0 62800 -410.49675 -410.49675 2.2105045e-06 -4.8314732e-06 -9.6352835e-06 2.109827e-05 -410.49675 0 62900 -410.49675 -410.49675 -3.6662036e-09 -2.2639502e-07 -6.6207368e-08 2.8160378e-07 -410.49675 0 63000 -410.49675 -410.49675 5.9132326e-08 7.2232669e-08 8.0143959e-08 2.502035e-08 -410.49675 0 63099 -410.49675 -410.49675 -4.080122e-09 -4.4426557e-09 -1.3358262e-09 -6.4618841e-09 -410.49675 0 Loop time of 0.921419 on 1 procs for 772 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.496737245 -410.496752007 -410.496752007 Force two-norm initial, final = 0.0892651 7.59702e-12 Force max component initial, final = 0.0574331 5.53059e-12 Final line search alpha, max atom move = 1 5.53059e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8144 | 0.8144 | 0.8144 | 0.0 | 88.38 Neigh | 0.0022712 | 0.0022712 | 0.0022712 | 0.0 | 0.25 Comm | 0.025054 | 0.025054 | 0.025054 | 0.0 | 2.72 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.09 Other | | 0.07871 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22921 ave 22921 max 22921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22921 Ave neighs/atom = 197.595 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63099 -410.4924 -410.4924 16.445131 -65.272969 59.724602 54.883759 -410.4924 0 63100 -410.4924 -410.4924 -31.395257 -41.578927 -15.730333 -36.876512 -410.4924 0 63200 -410.49242 -410.49242 0.13589558 0.19401851 -0.34936961 0.56303784 -410.49242 0 63300 -410.49242 -410.49242 -0.022866473 -0.027161505 -0.020853307 -0.020584608 -410.49242 0 63400 -410.49242 -410.49242 -0.0038095465 -0.011824104 -0.0093005605 0.0096960253 -410.49242 0 63500 -410.49242 -410.49242 -0.0029205745 -0.0030539188 -0.0024619503 -0.0032458545 -410.49242 0 63600 -410.49242 -410.49242 -0.00023400038 -0.00040758422 -0.0001154 -0.00017901692 -410.49242 0 63700 -410.49242 -410.49242 -2.8985988e-07 -6.5932775e-08 -2.9537061e-07 -5.0827625e-07 -410.49242 0 63800 -410.49242 -410.49242 -1.9386941e-08 -6.4900034e-09 3.9330282e-08 -9.1001102e-08 -410.49242 0 63839 -410.49242 -410.49242 -5.6862075e-09 -9.1616057e-09 -6.5108773e-09 -1.3861395e-09 -410.49242 0 Loop time of 0.911837 on 1 procs for 740 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.492399469 -410.492415922 -410.492415922 Force two-norm initial, final = 0.09016 1.60315e-11 Force max component initial, final = 0.0558672 7.842e-12 Final line search alpha, max atom move = 1 7.842e-12 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80271 | 0.80271 | 0.80271 | 0.0 | 88.03 Neigh | 0.002784 | 0.002784 | 0.002784 | 0.0 | 0.31 Comm | 0.025294 | 0.025294 | 0.025294 | 0.0 | 2.77 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.09 Other | | 0.08001 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22921 ave 22921 max 22921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22921 Ave neighs/atom = 197.595 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63839 -410.48781 -410.48781 17.709583 -64.342922 59.636536 57.835136 -410.48781 0 63900 -410.48783 -410.48783 1.3618158 0.67629594 3.4969918 -0.087840249 -410.48783 0 64000 -410.48783 -410.48783 0.0090254173 0.012339854 0.0076545508 0.007081847 -410.48783 0 64100 -410.48783 -410.48783 0.0027214718 0.0011004308 0.0045448102 0.0025191745 -410.48783 0 64200 -410.48783 -410.48783 9.1354391e-07 7.9510081e-05 -0.00027799143 0.00020122198 -410.48783 0 64300 -410.48783 -410.48783 7.5847999e-08 7.1060746e-08 -4.0672364e-08 1.9715561e-07 -410.48783 0 64363 -410.48783 -410.48783 -6.0252074e-08 -1.2161011e-07 -3.2118225e-08 -2.7027891e-08 -410.48783 0 Loop time of 0.6804 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 = -410.487807568 -410.48782547 -410.48782547 Force two-norm initial, final = 0.091097 1.11161e-10 Force max component initial, final = 0.0550719 1.04095e-10 Final line search alpha, max atom move = 1 1.04095e-10 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59383 | 0.59383 | 0.59383 | 0.0 | 87.28 Neigh | 0.0066426 | 0.0066426 | 0.0066426 | 0.0 | 0.98 Comm | 0.019045 | 0.019045 | 0.019045 | 0.0 | 2.80 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.09 Other | | 0.06014 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22929 ave 22929 max 22929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22929 Ave neighs/atom = 197.664 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 : 64363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64363 -410.483 -410.483 21.613241 -58.813732 59.474297 64.179158 -410.483 0 64400 -410.48302 -410.48302 1.3268809 1.6204343 1.2738581 1.0863503 -410.48302 0 64500 -410.48302 -410.48302 -0.22438165 -0.57546626 -0.27406462 0.17638593 -410.48302 0 64600 -410.48302 -410.48302 -0.08118671 0.048187688 -0.030766016 -0.2609818 -410.48302 0 64700 -410.48302 -410.48302 -0.027155299 0.03952169 -0.022085878 -0.098901709 -410.48302 0 64800 -410.48302 -410.48302 -0.021698195 0.017163274 -0.040154914 -0.042102946 -410.48302 0 64900 -410.48302 -410.48302 -0.00037352632 -0.00040792077 -0.00017565123 -0.00053700695 -410.48302 0 64918 -410.48302 -410.48302 -0.0036036108 -0.0011589144 -0.0044032323 -0.0052486858 -410.48302 0 Loop time of 0.693861 on 1 procs for 555 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.482995498 -410.483015735 -410.483015735 Force two-norm initial, final = 0.0915607 5.96153e-06 Force max component initial, final = 0.0549324 4.49241e-06 Final line search alpha, max atom move = 1 4.49241e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60904 | 0.60904 | 0.60904 | 0.0 | 87.78 Neigh | 0.0032551 | 0.0032551 | 0.0032551 | 0.0 | 0.47 Comm | 0.019057 | 0.019057 | 0.019057 | 0.0 | 2.75 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.09 Other | | 0.06176 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22929 ave 22929 max 22929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22929 Ave neighs/atom = 197.664 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64918 -410.47799 -410.47799 18.088602 -64.788315 59.229993 59.824128 -410.47799 0 65000 -410.47801 -410.47801 -0.1448394 -0.38892469 0.11189039 -0.15748391 -410.47801 0 65100 -410.47801 -410.47801 -0.082137427 -0.24894455 0.049972525 -0.047440258 -410.47801 0 65198 -410.47801 -410.47801 -0.018368997 -0.023067828 -0.0016935733 -0.03034559 -410.47801 0 Loop time of 0.37703 on 1 procs for 280 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.477989024 -410.478008457 -410.478008457 Force two-norm initial, final = 0.092253 3.63856e-05 Force max component initial, final = 0.0554547 2.59735e-05 Final line search alpha, max atom move = 1 2.59735e-05 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32612 | 0.32612 | 0.32612 | 0.0 | 86.50 Neigh | 0.0066502 | 0.0066502 | 0.0066502 | 0.0 | 1.76 Comm | 0.010678 | 0.010678 | 0.010678 | 0.0 | 2.83 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.01 Modify | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.09 Other | | 0.03321 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22929 ave 22929 max 22929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22929 Ave neighs/atom = 197.664 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 : 65198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65198 -410.4728 -410.4728 19.35088 -63.143894 58.949775 62.24676 -410.4728 0 65200 -410.4728 -410.4728 1.4738449 5.6569249 7.2687821 -8.5041725 -410.4728 0 65300 -410.47282 -410.47282 -0.25177741 -0.70529439 0.31994115 -0.369979 -410.47282 0 65400 -410.47282 -410.47282 0.015286142 0.093647768 -0.021023327 -0.026766015 -410.47282 0 65500 -410.47282 -410.47282 -0.0069441907 -0.0091104333 -0.016829365 0.0051072262 -410.47282 0 65600 -410.47282 -410.47282 2.0311109e-06 2.4208946e-05 1.9686717e-05 -3.780233e-05 -410.47282 0 65700 -410.47282 -410.47282 -4.7899322e-09 -5.417673e-09 8.6965641e-10 -9.8217798e-09 -410.47282 0 65800 -410.47282 -410.47282 -6.3727954e-09 -1.079462e-08 -2.6605757e-10 -8.0577084e-09 -410.47282 0 65900 -410.47282 -410.47282 1.3153532e-09 1.2818513e-09 9.6565439e-11 2.5676428e-09 -410.47282 0 65920 -410.47282 -410.47282 -1.8862831e-10 -6.3604944e-10 -3.9193635e-10 4.6210085e-10 -410.47282 0 Loop time of 0.872907 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 = -410.472797393 -410.47281802 -410.47281802 Force two-norm initial, final = 0.0925613 1.40947e-12 Force max component initial, final = 0.0540479 5.44464e-13 Final line search alpha, max atom move = 1 5.44464e-13 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76858 | 0.76858 | 0.76858 | 0.0 | 88.05 Neigh | 0.0025547 | 0.0025547 | 0.0025547 | 0.0 | 0.29 Comm | 0.023934 | 0.023934 | 0.023934 | 0.0 | 2.74 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.09 Other | | 0.07687 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22929 ave 22929 max 22929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22929 Ave neighs/atom = 197.664 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65920 -410.46745 -410.46745 20.801913 -60.966333 58.606241 64.76583 -410.46745 0 66000 -410.46747 -410.46747 2.8751222 4.6788212 3.0078326 0.93871291 -410.46747 0 66100 -410.46747 -410.46747 0.24027062 0.67301755 0.0058801317 0.041914169 -410.46747 0 66200 -410.46747 -410.46747 0.0019617715 0.00059617813 0.0027544928 0.0025346436 -410.46747 0 66300 -410.46747 -410.46747 0.0041694175 0.0035413982 0.0038520115 0.0051148429 -410.46747 0 66400 -410.46747 -410.46747 6.8244377e-07 -6.7232996e-06 1.6967378e-06 7.0738931e-06 -410.46747 0 66500 -410.46747 -410.46747 4.7541563e-09 -5.9327115e-08 5.1951287e-08 2.1638297e-08 -410.46747 0 66577 -410.46747 -410.46747 -2.925923e-09 -2.6338441e-09 -3.1057097e-09 -3.0382151e-09 -410.46747 0 Loop time of 0.798025 on 1 procs for 657 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.467451078 -410.467472812 -410.467472812 Force two-norm initial, final = 0.0926908 5.65868e-12 Force max component initial, final = 0.0554369 2.65829e-12 Final line search alpha, max atom move = 1 2.65829e-12 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70305 | 0.70305 | 0.70305 | 0.0 | 88.10 Neigh | 0.0033727 | 0.0033727 | 0.0033727 | 0.0 | 0.42 Comm | 0.021751 | 0.021751 | 0.021751 | 0.0 | 2.73 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.08 Other | | 0.06901 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22929 ave 22929 max 22929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22929 Ave neighs/atom = 197.664 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66577 -410.46198 -410.46198 22.155734 -58.715469 58.201829 66.980841 -410.46198 0 66600 -410.462 -410.462 -1.943175 -0.37327709 -2.8285103 -2.6277376 -410.462 0 66700 -410.462 -410.462 0.047365308 -0.00069322498 0.028882223 0.11390693 -410.462 0 66800 -410.462 -410.462 0.067228414 0.0096051826 0.094723524 0.097356536 -410.462 0 66900 -410.462 -410.462 0.017052041 0.013702569 0.027941903 0.0095116508 -410.462 0 66928 -410.462 -410.462 0.0023474195 0.0015651003 0.0019290845 0.0035480739 -410.462 0 Loop time of 0.422197 on 1 procs for 351 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.461977964 -410.462000688 -410.462000688 Force two-norm initial, final = 0.0926747 3.96242e-06 Force max component initial, final = 0.0573337 3.03701e-06 Final line search alpha, max atom move = 1 3.03701e-06 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37065 | 0.37065 | 0.37065 | 0.0 | 87.79 Neigh | 0.0033796 | 0.0033796 | 0.0033796 | 0.0 | 0.80 Comm | 0.011698 | 0.011698 | 0.011698 | 0.0 | 2.77 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.08 Other | | 0.03601 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22929 ave 22929 max 22929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22929 Ave neighs/atom = 197.664 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66928 -410.45641 -410.45641 23.435948 -56.369709 57.744357 68.933196 -410.45641 0 67000 -410.45643 -410.45643 1.1363065 0.97560631 -0.0069938555 2.4403069 -410.45643 0 67100 -410.45643 -410.45643 -0.024941475 -0.036202317 -0.012717449 -0.025904661 -410.45643 0 67112 -410.45643 -410.45643 -0.036557715 -0.057829864 -0.0029330046 -0.048910277 -410.45643 0 Loop time of 0.253877 on 1 procs for 184 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 = -410.4564053 -410.456428871 -410.456428871 Force two-norm initial, final = 0.0925163 9.19019e-05 Force max component initial, final = 0.0590058 4.9505e-05 Final line search alpha, max atom move = 1 4.9505e-05 Iterations, force evaluations = 184 368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2181 | 0.2181 | 0.2181 | 0.0 | 85.91 Neigh | 0.0059435 | 0.0059435 | 0.0059435 | 0.0 | 2.34 Comm | 0.0072668 | 0.0072668 | 0.0072668 | 0.0 | 2.86 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.10 Other | | 0.02225 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22929 ave 22929 max 22929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22929 Ave neighs/atom = 197.664 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 : 67112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67112 -410.45076 -410.45076 24.380345 -54.17276 57.22937 70.084424 -410.45076 0 67200 -410.45078 -410.45078 -0.0051204698 0.041399349 -0.041105446 -0.015655313 -410.45078 0 67300 -410.45078 -410.45078 0.17011359 0.27884714 -0.018842549 0.25033619 -410.45078 0 67400 -410.45078 -410.45078 0.010071188 0.00081427789 0.013286908 0.016112378 -410.45078 0 67441 -410.45078 -410.45078 -0.0035452544 -0.0017762702 -0.0098109438 0.00095145088 -410.45078 0 Loop time of 0.430462 on 1 procs for 329 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.450757588 -410.450781423 -410.450781423 Force two-norm initial, final = 0.091998 8.81108e-06 Force max component initial, final = 0.0599923 8.39801e-06 Final line search alpha, max atom move = 1 8.39801e-06 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37519 | 0.37519 | 0.37519 | 0.0 | 87.16 Neigh | 0.0049033 | 0.0049033 | 0.0049033 | 0.0 | 1.14 Comm | 0.011998 | 0.011998 | 0.011998 | 0.0 | 2.79 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.01 Modify | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.10 Other | | 0.0379 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22929 ave 22929 max 22929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22929 Ave neighs/atom = 197.664 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67441 -410.44507 -410.44507 25.854716 -50.89668 56.669173 71.791655 -410.44507 0 67500 -410.44509 -410.44509 1.1281276 2.123836 3.1200907 -1.8595439 -410.44509 0 67600 -410.44509 -410.44509 0.25844595 0.17888571 0.063828877 0.53262325 -410.44509 0 67700 -410.44509 -410.44509 0.13113996 0.21220696 0.035039969 0.14617295 -410.44509 0 67800 -410.44509 -410.44509 -0.78891843 -0.63188259 -0.70610012 -1.0287726 -410.44509 0 67900 -410.44509 -410.44509 -0.00055868741 -0.00023326398 -0.0015941628 0.00015136451 -410.44509 0 68000 -410.44509 -410.44509 -6.8419943e-06 3.1411634e-05 -5.4622513e-05 2.6848963e-06 -410.44509 0 68100 -410.44509 -410.44509 -5.594561e-06 -2.6174974e-06 -1.2880602e-05 -1.2855835e-06 -410.44509 0 68200 -410.44509 -410.44509 2.199096e-06 2.167342e-06 1.9469366e-06 2.4830094e-06 -410.44509 0 68290 -410.44509 -410.44509 5.4258742e-09 2.5396084e-09 1.0526565e-08 3.2114498e-09 -410.44509 0 Loop time of 1.05567 on 1 procs for 849 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.445066115 -410.44509053 -410.44509053 Force two-norm initial, final = 0.0913917 1.07361e-11 Force max component initial, final = 0.0614547 9.01074e-12 Final line search alpha, max atom move = 1 9.01074e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92689 | 0.92689 | 0.92689 | 0.0 | 87.80 Neigh | 0.0060139 | 0.0060139 | 0.0060139 | 0.0 | 0.57 Comm | 0.028923 | 0.028923 | 0.028923 | 0.0 | 2.74 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.09 Other | | 0.09272 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22929 ave 22929 max 22929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22929 Ave neighs/atom = 197.664 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 : 68290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68290 -410.43934 -410.43934 22.858349 -55.015896 56.08163 67.509313 -410.43934 0 68300 -410.43936 -410.43936 34.574586 35.463442 29.062067 39.198249 -410.43936 0 68400 -410.43936 -410.43936 -3.5411794 -2.893581 -2.888988 -4.8409692 -410.43936 0 68498 -410.43936 -410.43936 -0.01534146 -0.030959916 0.0085969551 -0.023661418 -410.43936 0 Loop time of 0.243326 on 1 procs for 208 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.439340216 -410.439363426 -410.439363426 Force two-norm initial, final = 0.0904297 3.69008e-05 Force max component initial, final = 0.05779 2.65044e-05 Final line search alpha, max atom move = 1 2.65044e-05 Iterations, force evaluations = 208 416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21183 | 0.21183 | 0.21183 | 0.0 | 87.06 Neigh | 0.0043309 | 0.0043309 | 0.0043309 | 0.0 | 1.78 Comm | 0.0067546 | 0.0067546 | 0.0067546 | 0.0 | 2.78 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.02 Modify | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.08 Other | | 0.02017 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22929 ave 22929 max 22929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22929 Ave neighs/atom = 197.664 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68498 -410.43359 -410.43359 23.718347 -52.613287 55.466751 68.301578 -410.43359 0 68500 -410.4336 -410.4336 -0.19844733 5.027216 6.1788108 -11.801369 -410.4336 0 68600 -410.43362 -410.43362 0.19347799 0.34431145 0.070010654 0.16611186 -410.43362 0 68700 -410.43362 -410.43362 0.14204117 0.13933654 0.17594539 0.1108416 -410.43362 0 68800 -410.43362 -410.43362 0.041460099 0.044386878 0.005943275 0.074050144 -410.43362 0 68874 -410.43362 -410.43362 -0.0038168741 -0.0077366752 0.011356319 -0.015070266 -410.43362 0 Loop time of 0.479578 on 1 procs for 376 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.433593352 -410.433616714 -410.433616714 Force two-norm initial, final = 0.0895518 1.77867e-05 Force max component initial, final = 0.0584691 1.29006e-05 Final line search alpha, max atom move = 1 1.29006e-05 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41863 | 0.41863 | 0.41863 | 0.0 | 87.29 Neigh | 0.0050929 | 0.0050929 | 0.0050929 | 0.0 | 1.06 Comm | 0.013405 | 0.013405 | 0.013405 | 0.0 | 2.80 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.09 Other | | 0.04193 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22929 ave 22929 max 22929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22929 Ave neighs/atom = 197.664 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68874 -410.42785 -410.42785 22.829324 -50.971717 52.88713 66.572558 -410.42785 0 68900 -410.42787 -410.42787 -3.3850457 -3.5538694 -2.1633921 -4.4378757 -410.42787 0 69000 -410.42787 -410.42787 0.069421698 -0.0066837711 0.10674241 0.10820646 -410.42787 0 69100 -410.42787 -410.42787 0.0074318623 -0.0062571503 0.025720028 0.0028327095 -410.42787 0 69165 -410.42787 -410.42787 -0.0052768068 -0.0032651328 -0.0066184021 -0.0059468855 -410.42787 0 Loop time of 0.359315 on 1 procs for 291 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.427847657 -410.427870283 -410.427870283 Force two-norm initial, final = 0.0866825 9.46477e-06 Force max component initial, final = 0.0569899 5.66564e-06 Final line search alpha, max atom move = 1 5.66564e-06 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31233 | 0.31233 | 0.31233 | 0.0 | 86.92 Neigh | 0.0059247 | 0.0059247 | 0.0059247 | 0.0 | 1.65 Comm | 0.009974 | 0.009974 | 0.009974 | 0.0 | 2.78 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.08 Other | | 0.03074 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22921 ave 22921 max 22921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22921 Ave neighs/atom = 197.595 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 : 69165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69165 -410.42213 -410.42213 26.932006 -46.670058 55.942565 71.523511 -410.42213 0 69200 -410.42215 -410.42215 -1.7385516 0.95306077 -2.1112668 -4.0574487 -410.42215 0 69300 -410.42215 -410.42215 -0.71969872 -2.2654469 0.21253153 -0.10618085 -410.42215 0 69400 -410.42215 -410.42215 0.10596652 0.14725742 0.035840109 0.13480203 -410.42215 0 69500 -410.42215 -410.42215 0.0038175531 0.0092199685 -0.0011538509 0.0033865417 -410.42215 0 69600 -410.42215 -410.42215 1.4369977e-05 9.5634188e-05 0.00010464235 -0.00015716661 -410.42215 0 69700 -410.42215 -410.42215 1.2872277e-07 1.2817918e-07 1.2639238e-07 1.3159675e-07 -410.42215 0 69800 -410.42215 -410.42215 -4.8082229e-08 -3.1663333e-08 -4.8202816e-08 -6.4380538e-08 -410.42215 0 69900 -410.42215 -410.42215 5.427879e-09 2.8115875e-09 4.101682e-09 9.3703675e-09 -410.42215 0 69998 -410.42215 -410.42215 -2.9800236e-09 -3.6200549e-09 -3.3556166e-11 -5.2864598e-09 -410.42215 0 Loop time of 1.03369 on 1 procs for 833 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.422125491 -410.422149545 -410.422149545 Force two-norm initial, final = 0.0892247 5.55311e-12 Force max component initial, final = 0.0612292 4.52554e-12 Final line search alpha, max atom move = 1 4.52554e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90975 | 0.90975 | 0.90975 | 0.0 | 88.01 Neigh | 0.0030999 | 0.0030999 | 0.0030999 | 0.0 | 0.30 Comm | 0.028327 | 0.028327 | 0.028327 | 0.0 | 2.74 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.09 Other | | 0.09143 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22921 ave 22921 max 22921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22921 Ave neighs/atom = 197.595 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69998 -410.41646 -410.41646 27.646733 -44.00238 55.231893 71.710685 -410.41646 0 70000 -410.41646 -410.41646 -1.1443003 3.8719813 5.2538211 -12.558703 -410.41646 0 70100 -410.41648 -410.41648 0.49649821 0.77455291 0.26716813 0.44777359 -410.41648 0 70198 -410.41648 -410.41648 -0.00078618919 -0.0041663541 0.014727852 -0.012920066 -410.41648 0 Loop time of 0.254746 on 1 procs for 200 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.416456048 -410.416479727 -410.416479727 Force two-norm initial, final = 0.0879878 1.97884e-05 Force max component initial, final = 0.0613906 1.26082e-05 Final line search alpha, max atom move = 1 1.26082e-05 Iterations, force evaluations = 200 400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22101 | 0.22101 | 0.22101 | 0.0 | 86.76 Neigh | 0.0042677 | 0.0042677 | 0.0042677 | 0.0 | 1.68 Comm | 0.0070572 | 0.0070572 | 0.0070572 | 0.0 | 2.77 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.08 Other | | 0.02216 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22921 ave 22921 max 22921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22921 Ave neighs/atom = 197.595 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70198 -410.41085 -410.41085 22.454101 -44.391783 47.984334 63.76975 -410.41085 0 70200 -410.41085 -410.41085 -0.24217871 4.9481795 5.5572985 -11.232014 -410.41085 0 70300 -410.41087 -410.41087 -0.14466311 -0.30088686 0.041765019 -0.17486747 -410.41087 0 70400 -410.41087 -410.41087 -0.0038299097 -0.0044976155 -0.0031369673 -0.0038551463 -410.41087 0 70500 -410.41087 -410.41087 -0.00038164023 0.0010105084 -0.0015154107 -0.00064001833 -410.41087 0 70541 -410.41087 -410.41087 5.2948796e-05 6.2874554e-05 2.188042e-05 7.4091414e-05 -410.41087 0 Loop time of 0.450134 on 1 procs for 343 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.410848182 -410.410868845 -410.410868845 Force two-norm initial, final = 0.0800369 9.58572e-08 Force max component initial, final = 0.0545936 6.34292e-08 Final line search alpha, max atom move = 1 6.34292e-08 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39156 | 0.39156 | 0.39156 | 0.0 | 86.99 Neigh | 0.0057986 | 0.0057986 | 0.0057986 | 0.0 | 1.29 Comm | 0.012451 | 0.012451 | 0.012451 | 0.0 | 2.77 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.09 Other | | 0.03982 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22921 ave 22921 max 22921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22921 Ave neighs/atom = 197.595 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 : 70541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70541 -410.40531 -410.40531 22.963366 -41.7431 47.13461 63.498589 -410.40531 0 70600 -410.40533 -410.40533 -0.88719197 -2.071321 -0.2584362 -0.33181871 -410.40533 0 70700 -410.40533 -410.40533 0.015576269 0.058540833 0.049294053 -0.06110608 -410.40533 0 70800 -410.40533 -410.40533 0.055912067 -0.099433251 0.034774173 0.23239528 -410.40533 0 70900 -410.40533 -410.40533 0.0020976959 0.0022268497 0.0057740921 -0.0017078541 -410.40533 0 70989 -410.40533 -410.40533 -0.01513361 -0.019418502 0.0015494319 -0.027531762 -410.40533 0 Loop time of 0.523666 on 1 procs for 448 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.405307274 -410.405327439 -410.405327439 Force two-norm initial, final = 0.0784018 3.18878e-05 Force max component initial, final = 0.0543622 2.35702e-05 Final line search alpha, max atom move = 1 2.35702e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46025 | 0.46025 | 0.46025 | 0.0 | 87.89 Neigh | 0.0038209 | 0.0038209 | 0.0038209 | 0.0 | 0.73 Comm | 0.014495 | 0.014495 | 0.014495 | 0.0 | 2.77 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.08 Other | | 0.04456 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22921 ave 22921 max 22921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22921 Ave neighs/atom = 197.595 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70989 -410.39985 -410.39985 23.39907 -39.069408 46.268773 62.997847 -410.39985 0 71000 -410.39987 -410.39987 -18.858822 -10.964186 -35.450297 -10.161983 -410.39987 0 71100 -410.39987 -410.39987 0.08292726 -0.013328025 0.19271741 0.069392395 -410.39987 0 71200 -410.39987 -410.39987 0.04728249 0.081670522 0.027217101 0.032959848 -410.39987 0 71300 -410.39987 -410.39987 0.047286088 -0.0087727238 0.087490185 0.063140803 -410.39987 0 71312 -410.39987 -410.39987 0.0069129195 0.0027518421 0.0084824894 0.0095044272 -410.39987 0 Loop time of 0.423362 on 1 procs for 323 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 = -410.399853667 -410.399873237 -410.399873237 Force two-norm initial, final = 0.0766429 1.88616e-05 Force max component initial, final = 0.0539344 8.13695e-06 Final line search alpha, max atom move = 1 8.13695e-06 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36822 | 0.36822 | 0.36822 | 0.0 | 86.97 Neigh | 0.0053818 | 0.0053818 | 0.0053818 | 0.0 | 1.27 Comm | 0.011726 | 0.011726 | 0.011726 | 0.0 | 2.77 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.09 Other | | 0.03755 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22921 ave 22921 max 22921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22921 Ave neighs/atom = 197.595 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 : 71312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71312 -410.3945 -410.3945 23.585198 -36.427028 45.117117 62.065506 -410.3945 0 71400 -410.39452 -410.39452 0.44286888 1.7704321 -0.78288986 0.3410644 -410.39452 0 71500 -410.39452 -410.39452 0.055595745 0.052036174 0.074459422 0.04029164 -410.39452 0 71600 -410.39452 -410.39452 0.016869545 -0.0050183379 0.034154377 0.021472596 -410.39452 0 71700 -410.39452 -410.39452 -0.0022327074 -0.0026305481 -0.002391083 -0.0016764911 -410.39452 0 71800 -410.39452 -410.39452 -6.7788528e-05 -5.8204004e-05 -4.6753087e-05 -9.8408494e-05 -410.39452 0 71801 -410.39452 -410.39452 5.2050039e-05 0.00010068434 0.00017475656 -0.00011929079 -410.39452 0 Loop time of 0.597919 on 1 procs for 489 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.394504219 -410.394522421 -410.394522421 Force two-norm initial, final = 0.0745272 2.04565e-07 Force max component initial, final = 0.053137 1.49616e-07 Final line search alpha, max atom move = 1 1.49616e-07 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52449 | 0.52449 | 0.52449 | 0.0 | 87.72 Neigh | 0.0045712 | 0.0045712 | 0.0045712 | 0.0 | 0.76 Comm | 0.01634 | 0.01634 | 0.01634 | 0.0 | 2.73 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.09 Other | | 0.05186 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22921 ave 22921 max 22921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22921 Ave neighs/atom = 197.595 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71801 -410.38927 -410.38927 25.85284 -32.668277 46.356253 63.870545 -410.38927 0 71900 -410.38929 -410.38929 -0.098594269 -0.33371669 0.071798785 -0.033864904 -410.38929 0 72000 -410.38929 -410.38929 -0.05893061 -0.064850367 -0.19937915 0.087437692 -410.38929 0 72100 -410.38929 -410.38929 0.034888603 0.071576406 0.030677446 0.002411958 -410.38929 0 72200 -410.38929 -410.38929 -0.0001591016 -0.00066739361 0.00039768134 -0.00020759253 -410.38929 0 72300 -410.38929 -410.38929 -9.6621249e-06 -5.3609306e-06 -1.5726747e-05 -7.8986971e-06 -410.38929 0 72400 -410.38929 -410.38929 -3.1762789e-09 6.1376852e-09 -2.3990993e-08 8.3244713e-09 -410.38929 0 72500 -410.38929 -410.38929 2.2942811e-09 1.9973152e-09 -7.7474588e-10 5.6602739e-09 -410.38929 0 72587 -410.38929 -410.38929 -5.8949608e-10 -3.590007e-10 -1.5990267e-09 1.8953922e-10 -410.38929 0 Loop time of 0.981428 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 = -410.389269977 -410.38928892 -410.38928892 Force two-norm initial, final = 0.0748917 2.01424e-12 Force max component initial, final = 0.0546832 1.36901e-12 Final line search alpha, max atom move = 1 1.36901e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86184 | 0.86184 | 0.86184 | 0.0 | 87.82 Neigh | 0.0060985 | 0.0060985 | 0.0060985 | 0.0 | 0.62 Comm | 0.026844 | 0.026844 | 0.026844 | 0.0 | 2.74 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.10 Other | | 0.08553 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22921 ave 22921 max 22921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22921 Ave neighs/atom = 197.595 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 : 72587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72587 -410.38418 -410.38418 26.147613 -29.822074 45.391905 62.873006 -410.38418 0 72600 -410.38419 -410.38419 -0.75763856 -2.1873876 -1.7244439 1.6389158 -410.38419 0 72700 -410.3842 -410.3842 -0.22372603 -0.20306548 0.12272004 -0.59083266 -410.3842 0 72796 -410.3842 -410.3842 -0.011049988 -0.11972554 0.0099489794 0.076626599 -410.3842 0 Loop time of 0.257366 on 1 procs for 209 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.384178267 -410.384196354 -410.384196354 Force two-norm initial, final = 0.0728572 0.000124229 Force max component initial, final = 0.0538302 0.000102511 Final line search alpha, max atom move = 1 0.000102511 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22176 | 0.22176 | 0.22176 | 0.0 | 86.16 Neigh | 0.0063131 | 0.0063131 | 0.0063131 | 0.0 | 2.45 Comm | 0.0071771 | 0.0071771 | 0.0071771 | 0.0 | 2.79 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.03 Modify | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.09 Other | | 0.02181 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22929 ave 22929 max 22929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22929 Ave neighs/atom = 197.664 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 : 72796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72796 -410.37924 -410.37924 22.615672 -29.041813 40.205252 56.683576 -410.37924 0 72800 -410.37924 -410.37924 -29.538101 -41.364828 -53.304912 6.0554378 -410.37924 0 72900 -410.37925 -410.37925 0.17935021 -0.16501576 -0.15719743 0.86026383 -410.37925 0 73000 -410.37925 -410.37925 -0.031493743 -0.042957388 -0.00019407877 -0.051329763 -410.37925 0 73100 -410.37925 -410.37925 -0.068925827 -0.12374115 -0.048768032 -0.0342683 -410.37925 0 73128 -410.37925 -410.37925 -0.026391077 -0.023585028 -0.032376292 -0.023211912 -410.37925 0 Loop time of 0.403386 on 1 procs for 332 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.379238679 -410.379254116 -410.379254116 Force two-norm initial, final = 0.0661901 5.40303e-05 Force max component initial, final = 0.0485319 2.77201e-05 Final line search alpha, max atom move = 1 2.77201e-05 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3536 | 0.3536 | 0.3536 | 0.0 | 87.66 Neigh | 0.0038836 | 0.0038836 | 0.0038836 | 0.0 | 0.96 Comm | 0.011015 | 0.011015 | 0.011015 | 0.0 | 2.73 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.08 Other | | 0.03447 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22921 ave 22921 max 22921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22921 Ave neighs/atom = 197.595 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73128 -410.37445 -410.37445 20.807663 -27.142704 36.953176 52.612519 -410.37445 0 73200 -410.37446 -410.37446 -1.1097128 -2.2756952 -0.019621441 -1.0338217 -410.37446 0 73300 -410.37446 -410.37446 -0.019674053 -0.022352298 -0.024212545 -0.012457316 -410.37446 0 73400 -410.37446 -410.37446 -0.027796082 -0.02189927 -0.046016935 -0.015472042 -410.37446 0 73500 -410.37446 -410.37446 -1.1739078e-05 -0.0003149943 -0.000268002 0.00054777906 -410.37446 0 73600 -410.37446 -410.37446 -4.8871801e-08 4.8313787e-09 4.1213427e-07 -5.6358105e-07 -410.37446 0 73700 -410.37446 -410.37446 4.0740971e-10 -5.4363395e-09 -3.4614942e-09 1.0120063e-08 -410.37446 0 73800 -410.37446 -410.37446 1.4892768e-09 -6.971513e-09 3.1768277e-12 1.1436167e-08 -410.37446 0 73804 -410.37446 -410.37446 4.40372e-09 3.0959178e-09 1.7847937e-09 8.3304485e-09 -410.37446 0 Loop time of 0.824444 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 = -410.374448058 -410.374461843 -410.374461843 Force two-norm initial, final = 0.0614278 1.00448e-11 Force max component initial, final = 0.045047 7.1325e-12 Final line search alpha, max atom move = 1 7.1325e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72575 | 0.72575 | 0.72575 | 0.0 | 88.03 Neigh | 0.0035272 | 0.0035272 | 0.0035272 | 0.0 | 0.43 Comm | 0.022695 | 0.022695 | 0.022695 | 0.0 | 2.75 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.09 Other | | 0.07158 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22905 ave 22905 max 22905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22905 Ave neighs/atom = 197.457 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73804 -410.36982 -410.36982 15.53187 -30.441307 33.251906 43.78501 -410.36982 0 73900 -410.36984 -410.36984 -0.28592138 -0.16871082 -0.32286852 -0.3661848 -410.36984 0 74000 -410.36984 -410.36984 -0.21407245 -0.34073027 -0.059947255 -0.24153983 -410.36984 0 74100 -410.36984 -410.36984 -0.11168766 -0.30230081 0.11092339 -0.14368557 -410.36984 0 74200 -410.36984 -410.36984 -0.049702573 -0.011573044 -0.11102731 -0.026507365 -410.36984 0 74300 -410.36984 -410.36984 -0.024310771 -0.024474484 -0.043807029 -0.0046507994 -410.36984 0 74317 -410.36984 -410.36984 0.0022683761 0.0080495006 -0.0059267333 0.0046823611 -410.36984 0 Loop time of 0.628792 on 1 procs for 513 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.369824838 -410.369836548 -410.369836548 Force two-norm initial, final = 0.055451 9.61527e-06 Force max component initial, final = 0.0374894 6.89235e-06 Final line search alpha, max atom move = 1 6.89235e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5538 | 0.5538 | 0.5538 | 0.0 | 88.07 Neigh | 0.002481 | 0.002481 | 0.002481 | 0.0 | 0.39 Comm | 0.01705 | 0.01705 | 0.01705 | 0.0 | 2.71 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.09 Other | | 0.05475 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22905 ave 22905 max 22905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22905 Ave neighs/atom = 197.457 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74317 -410.3654 -410.3654 12.756458 -30.756549 30.762122 38.263799 -410.3654 0 74400 -410.36541 -410.36541 1.8445 2.8749967 1.3050297 1.3534735 -410.36541 0 74500 -410.36541 -410.36541 0.57538306 1.0207012 0.12910042 0.57634756 -410.36541 0 74600 -410.36541 -410.36541 0.25046662 0.14937034 0.43942895 0.16260056 -410.36541 0 74700 -410.36541 -410.36541 0.053336086 0.094682201 0.0007430236 0.064583032 -410.36541 0 74758 -410.36541 -410.36541 0.033124446 -0.0017058566 0.028091501 0.072987695 -410.36541 0 Loop time of 0.529946 on 1 procs for 441 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.365400186 -410.365410603 -410.365410603 Force two-norm initial, final = 0.051218 8.41598e-05 Force max component initial, final = 0.0327624 6.24934e-05 Final line search alpha, max atom move = 1 6.24934e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46566 | 0.46566 | 0.46566 | 0.0 | 87.87 Neigh | 0.0034595 | 0.0034595 | 0.0034595 | 0.0 | 0.65 Comm | 0.014673 | 0.014673 | 0.014673 | 0.0 | 2.77 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.10 Other | | 0.04555 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22881 ave 22881 max 22881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22881 Ave neighs/atom = 197.25 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74758 -410.36118 -410.36118 16.913456 -23.213796 31.765185 42.188978 -410.36118 0 74800 -410.36119 -410.36119 -3.2361478 -4.2849846 0.31020172 -5.7336604 -410.36119 0 74900 -410.36119 -410.36119 -0.13181591 -0.27547298 -0.077038782 -0.04293596 -410.36119 0 75000 -410.36119 -410.36119 -0.13011973 -0.23631363 -0.08872131 -0.065324258 -410.36119 0 75100 -410.36119 -410.36119 -0.090758298 -0.10225179 -0.0070727209 -0.16295038 -410.36119 0 75200 -410.36119 -410.36119 -0.089313098 -0.067650237 -0.02037758 -0.17991148 -410.36119 0 75300 -410.36119 -410.36119 -0.0055409642 -0.012711553 -0.0050741545 0.0011628147 -410.36119 0 75400 -410.36119 -410.36119 -0.011119313 -0.010288561 0.0051103683 -0.028179746 -410.36119 0 75410 -410.36119 -410.36119 -0.0057655412 -0.01107745 0.00051926536 -0.0067384392 -410.36119 0 Loop time of 0.818147 on 1 procs for 652 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.361179658 -410.361189699 -410.361189699 Force two-norm initial, final = 0.0509177 1.8154e-05 Force max component initial, final = 0.0361235 9.48517e-06 Final line search alpha, max atom move = 1 9.48517e-06 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7191 | 0.7191 | 0.7191 | 0.0 | 87.89 Neigh | 0.0034776 | 0.0034776 | 0.0034776 | 0.0 | 0.43 Comm | 0.022484 | 0.022484 | 0.022484 | 0.0 | 2.75 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.03 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.09 Other | | 0.07213 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22881 ave 22881 max 22881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22881 Ave neighs/atom = 197.25 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75410 -410.35717 -410.35717 15.587114 -21.728576 30.007036 38.482881 -410.35717 0 75500 -410.35718 -410.35718 -0.76638415 -0.50251958 -0.65601584 -1.140617 -410.35718 0 75600 -410.35718 -410.35718 -0.15691589 -0.24422944 -0.20076484 -0.025753397 -410.35718 0 75700 -410.35718 -410.35718 -0.049400239 -0.01670085 -0.05450572 -0.076994147 -410.35718 0 75800 -410.35718 -410.35718 0.072466977 0.1571533 0.098699059 -0.03845143 -410.35718 0 75900 -410.35718 -410.35718 0.039558456 0.027347099 0.024147763 0.067180505 -410.35718 0 75913 -410.35718 -410.35718 -0.048807275 -0.034160829 -0.027909032 -0.084351964 -410.35718 0 Loop time of 0.652355 on 1 procs for 503 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.357170975 -410.357179949 -410.357179949 Force two-norm initial, final = 0.0472149 0.000101699 Force max component initial, final = 0.0329506 7.22254e-05 Final line search alpha, max atom move = 1 7.22254e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57215 | 0.57215 | 0.57215 | 0.0 | 87.70 Neigh | 0.0041373 | 0.0041373 | 0.0041373 | 0.0 | 0.63 Comm | 0.018142 | 0.018142 | 0.018142 | 0.0 | 2.78 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.09 Other | | 0.05723 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22881 ave 22881 max 22881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22881 Ave neighs/atom = 197.25 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75913 -410.35338 -410.35338 15.713565 -18.557469 28.981858 36.716306 -410.35338 0 76000 -410.35339 -410.35339 0.31913191 -0.1148219 -0.010855918 1.0830736 -410.35339 0 76100 -410.35339 -410.35339 0.11756132 0.50656264 0.04863067 -0.20250936 -410.35339 0 76200 -410.35339 -410.35339 -0.037980789 -0.070301514 -0.066479562 0.022838708 -410.35339 0 76300 -410.35339 -410.35339 0.00068935839 -0.00070670001 0.00096309608 0.0018116791 -410.35339 0 76400 -410.35339 -410.35339 -0.00042590382 -0.0003549936 -0.00042718725 -0.0004955306 -410.35339 0 76500 -410.35339 -410.35339 2.4522955e-05 0.0001313457 -1.1935999e-05 -4.584084e-05 -410.35339 0 76600 -410.35339 -410.35339 6.2187696e-06 1.2046676e-06 9.2543832e-06 8.197258e-06 -410.35339 0 76700 -410.35339 -410.35339 -9.9072103e-08 -1.1527769e-07 -8.3353975e-08 -9.8584647e-08 -410.35339 0 76800 -410.35339 -410.35339 -8.4045788e-09 -3.7441513e-09 -2.1499048e-08 2.9462963e-11 -410.35339 0 76853 -410.35339 -410.35339 -1.2615226e-09 -9.466409e-10 -7.5769755e-11 -2.7621573e-09 -410.35339 0 Loop time of 1.12959 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 = -410.353384951 -410.353393031 -410.353393031 Force two-norm initial, final = 0.0444993 3.16415e-12 Force max component initial, final = 0.0314384 2.36509e-12 Final line search alpha, max atom move = 1 2.36509e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99627 | 0.99627 | 0.99627 | 0.0 | 88.20 Neigh | 0.0041149 | 0.0041149 | 0.0041149 | 0.0 | 0.36 Comm | 0.030899 | 0.030899 | 0.030899 | 0.0 | 2.74 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.08 Other | | 0.09719 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22881 ave 22881 max 22881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22881 Ave neighs/atom = 197.25 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76853 -410.34983 -410.34983 15.91112 -15.302535 28.008639 35.027255 -410.34983 0 76900 -410.34984 -410.34984 -0.40137657 -2.6705305 -0.058663356 1.5250641 -410.34984 0 77000 -410.34984 -410.34984 -0.19977705 -0.047306144 -0.36859372 -0.1834313 -410.34984 0 77100 -410.34984 -410.34984 0.0033044316 -0.018343613 0.11486014 -0.086603235 -410.34984 0 77200 -410.34984 -410.34984 0.04394532 0.047123876 0.054716897 0.029995188 -410.34984 0 77204 -410.34984 -410.34984 -0.031625426 -0.02260302 -0.028033958 -0.044239299 -410.34984 0 Loop time of 0.403792 on 1 procs for 351 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.349830223 -410.349837496 -410.349837496 Force two-norm initial, final = 0.041912 7.00738e-05 Force max component initial, final = 0.0299925 3.78803e-05 Final line search alpha, max atom move = 1 3.78803e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35693 | 0.35693 | 0.35693 | 0.0 | 88.39 Neigh | 0.0017328 | 0.0017328 | 0.0017328 | 0.0 | 0.43 Comm | 0.010855 | 0.010855 | 0.010855 | 0.0 | 2.69 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.09 Other | | 0.03385 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22881 ave 22881 max 22881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22881 Ave neighs/atom = 197.25 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77204 -410.34651 -410.34651 16.011046 -12.077215 26.976878 33.133476 -410.34651 0 77300 -410.34652 -410.34652 -0.15752924 -0.13873589 -0.16479451 -0.16905734 -410.34652 0 77400 -410.34652 -410.34652 0.034779083 0.038223473 0.012413483 0.053700295 -410.34652 0 77500 -410.34652 -410.34652 0.031488832 0.074715218 0.00064112395 0.019110155 -410.34652 0 77600 -410.34652 -410.34652 0.00085769734 -0.050753804 0.017088275 0.036238622 -410.34652 0 77700 -410.34652 -410.34652 0.0007506644 0.00063400506 0.00076815152 0.00084983661 -410.34652 0 77800 -410.34652 -410.34652 -4.1408097e-05 -9.5085728e-05 -4.7255072e-05 1.8116508e-05 -410.34652 0 77900 -410.34652 -410.34652 -2.6967063e-07 6.6645422e-07 -7.9859072e-08 -1.395607e-06 -410.34652 0 78000 -410.34652 -410.34652 -4.2115822e-09 -3.4652152e-08 7.0075613e-09 1.5009844e-08 -410.34652 0 78100 -410.34652 -410.34652 7.0826128e-10 4.2570556e-09 -7.4146341e-09 5.2823624e-09 -410.34652 0 78176 -410.34652 -410.34652 1.0799287e-09 4.6513353e-09 -1.2834049e-09 -1.2814431e-10 -410.34652 0 Loop time of 1.18546 on 1 procs for 972 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.346514803 -410.346521247 -410.346521247 Force two-norm initial, final = 0.0392746 5.16562e-12 Force max component initial, final = 0.0283712 3.9829e-12 Final line search alpha, max atom move = 1 3.9829e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.045 | 1.045 | 1.045 | 0.0 | 88.15 Neigh | 0.0034359 | 0.0034359 | 0.0034359 | 0.0 | 0.29 Comm | 0.032231 | 0.032231 | 0.032231 | 0.0 | 2.72 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.0010564 | 0.0010564 | 0.0010564 | 0.0 | 0.09 Other | | 0.1035 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22881 ave 22881 max 22881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22881 Ave neighs/atom = 197.25 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78176 -410.34345 -410.34345 10.997365 -14.638047 23.429575 24.200568 -410.34345 0 78200 -410.34346 -410.34346 -2.9648458 -7.295501 -2.2828915 0.6838552 -410.34346 0 78300 -410.34346 -410.34346 -0.019459765 -0.036527882 -0.010168118 -0.011683296 -410.34346 0 78400 -410.34346 -410.34346 -0.01251648 -0.010179161 -0.00956375 -0.017806529 -410.34346 0 78500 -410.34346 -410.34346 -0.014887639 -0.0030512843 -0.029687102 -0.011924532 -410.34346 0 78600 -410.34346 -410.34346 8.598665e-05 -0.0039403602 0.0035715162 0.00062680393 -410.34346 0 78700 -410.34346 -410.34346 1.2800722e-08 -7.8363612e-07 -9.0764342e-07 1.7296817e-06 -410.34346 0 78800 -410.34346 -410.34346 1.0219352e-08 -1.0579027e-07 -1.7352012e-07 3.0996845e-07 -410.34346 0 78886 -410.34346 -410.34346 1.5466972e-08 2.517923e-09 1.6433974e-08 2.744902e-08 -410.34346 0 Loop time of 0.874684 on 1 procs for 710 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.343451729 -410.34345653 -410.34345653 Force two-norm initial, final = 0.0326709 2.75226e-11 Force max component initial, final = 0.0207225 2.3504e-11 Final line search alpha, max atom move = 1 2.3504e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77063 | 0.77063 | 0.77063 | 0.0 | 88.10 Neigh | 0.0027416 | 0.0027416 | 0.0027416 | 0.0 | 0.31 Comm | 0.024025 | 0.024025 | 0.024025 | 0.0 | 2.75 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.09 Other | | 0.07634 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22892 ave 22892 max 22892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22892 Ave neighs/atom = 197.345 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78886 -410.34067 -410.34067 7.9500155 -14.854545 20.841264 17.863328 -410.34067 0 78900 -410.34067 -410.34067 -2.4966405 -0.70926175 -3.2689675 -3.5116922 -410.34067 0 79000 -410.34067 -410.34067 0.0060743383 -0.16621749 -0.016594565 0.20103507 -410.34067 0 79100 -410.34067 -410.34067 -0.041032242 -0.033512301 -0.0097109354 -0.079873491 -410.34067 0 79200 -410.34067 -410.34067 -0.0087234964 -0.01566739 -0.011886572 0.0013834722 -410.34067 0 79300 -410.34067 -410.34067 0.00020603436 -0.00077960376 -0.00035155292 0.0017492598 -410.34067 0 79400 -410.34067 -410.34067 0.00025647693 0.00019073489 0.0003094775 0.00026921841 -410.34067 0 79500 -410.34067 -410.34067 2.0012368e-07 2.2403801e-07 1.5650891e-07 2.1982413e-07 -410.34067 0 79600 -410.34067 -410.34067 -1.7412273e-08 -1.7306739e-08 -2.7586741e-08 -7.343339e-09 -410.34067 0 Loop time of 0.856427 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.340667539 -410.340671389 -410.340671389 Force two-norm initial, final = 0.027929 2.87791e-11 Force max component initial, final = 0.0178461 2.3622e-11 Final line search alpha, max atom move = 1 2.3622e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75677 | 0.75677 | 0.75677 | 0.0 | 88.36 Neigh | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.10 Comm | 0.023368 | 0.023368 | 0.023368 | 0.0 | 2.73 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.09 Other | | 0.0745 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22900 ave 22900 max 22900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22900 Ave neighs/atom = 197.414 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79600 -410.33816 -410.33816 12.075624 -6.9309406 21.83993 21.317884 -410.33816 0 79700 -410.33817 -410.33817 0.069249675 -0.12518766 0.35369912 -0.020762438 -410.33817 0 79792 -410.33817 -410.33817 0.0098680562 0.013729131 0.0041517033 0.011723334 -410.33817 0 Loop time of 0.25308 on 1 procs for 192 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.338163342 -410.338166936 -410.338166936 Force two-norm initial, final = 0.0278567 1.74962e-05 Force max component initial, final = 0.0187014 1.17563e-05 Final line search alpha, max atom move = 1 1.17563e-05 Iterations, force evaluations = 192 384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22134 | 0.22134 | 0.22134 | 0.0 | 87.46 Neigh | 0.0022588 | 0.0022588 | 0.0022588 | 0.0 | 0.89 Comm | 0.0069757 | 0.0069757 | 0.0069757 | 0.0 | 2.76 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.01 Modify | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.08 Other | | 0.02227 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22900 ave 22900 max 22900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22900 Ave neighs/atom = 197.414 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79792 -410.33595 -410.33595 3.3501229 -16.475955 11.761343 14.764981 -410.33595 0 79800 -410.33596 -410.33596 -0.61802156 -1.6855687 0.27391671 -0.44241264 -410.33596 0 79900 -410.33596 -410.33596 -0.24611025 -0.5001047 0.07488156 -0.3131076 -410.33596 0 80000 -410.33596 -410.33596 -0.14504225 -0.02145678 -0.22537201 -0.18829794 -410.33596 0 80100 -410.33596 -410.33596 -0.0012619018 -0.0036464247 0.0011465004 -0.001285781 -410.33596 0 80200 -410.33596 -410.33596 -5.7013263e-07 -4.9573272e-05 5.0302113e-05 -2.4392394e-06 -410.33596 0 80300 -410.33596 -410.33596 3.1047193e-09 7.2249782e-09 -7.3683544e-10 2.8260152e-09 -410.33596 0 80400 -410.33596 -410.33596 3.5123986e-09 5.3078757e-09 4.4504115e-09 7.7890867e-10 -410.33596 0 80500 -410.33596 -410.33596 -2.5688105e-09 -3.3887044e-09 -1.5919956e-09 -2.7257314e-09 -410.33596 0 80600 -410.33596 -410.33596 4.125337e-09 7.711232e-09 2.4578847e-09 2.2068944e-09 -410.33596 0 80700 -410.33596 -410.33596 -1.4425471e-09 -5.8673881e-09 1.4978998e-09 4.1846969e-11 -410.33596 0 80775 -410.33596 -410.33596 -2.3448278e-10 1.5040551e-09 -7.7056148e-10 -1.4369419e-09 -410.33596 0 Loop time of 1.20422 on 1 procs for 983 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.335953855 -410.335956402 -410.335956402 Force two-norm initial, final = 0.0224018 2.23079e-12 Force max component initial, final = 0.0141084 1.28794e-12 Final line search alpha, max atom move = 1 1.28794e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0617 | 1.0617 | 1.0617 | 0.0 | 88.17 Neigh | 0.0026782 | 0.0026782 | 0.0026782 | 0.0 | 0.22 Comm | 0.033128 | 0.033128 | 0.033128 | 0.0 | 2.75 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.02 Modify | 0.0010827 | 0.0010827 | 0.0010827 | 0.0 | 0.09 Other | | 0.1054 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22892 ave 22892 max 22892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22892 Ave neighs/atom = 197.345 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80775 -410.33407 -410.33407 4.1135701 -12.005069 11.382976 12.962803 -410.33407 0 80800 -410.33407 -410.33407 -0.24555733 -0.18754662 0.020615776 -0.56974115 -410.33407 0 80900 -410.33407 -410.33407 -0.080180744 -0.10896302 -0.06290947 -0.068669741 -410.33407 0 81000 -410.33407 -410.33407 0.0020298674 0.011045961 0.0091181935 -0.014074553 -410.33407 0 81100 -410.33407 -410.33407 -6.7859571e-05 -0.0030636968 0.0072589866 -0.0043988685 -410.33407 0 81200 -410.33407 -410.33407 0.00021307718 0.00018193541 0.00019214332 0.0002651528 -410.33407 0 81300 -410.33407 -410.33407 -2.8686014e-08 2.9249638e-06 4.6645438e-06 -7.6755657e-06 -410.33407 0 81400 -410.33407 -410.33407 -4.1552633e-09 3.148261e-08 -4.7613916e-08 3.6655166e-09 -410.33407 0 81414 -410.33407 -410.33407 -9.7757103e-08 -1.3265632e-07 -5.2309342e-08 -1.0830565e-07 -410.33407 0 Loop time of 0.79286 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 = -410.334071429 -410.334073551 -410.334073551 Force two-norm initial, final = 0.0189357 1.53841e-10 Force max component initial, final = 0.0111001 1.13595e-10 Final line search alpha, max atom move = 1 1.13595e-10 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69917 | 0.69917 | 0.69917 | 0.0 | 88.18 Neigh | 0.0017498 | 0.0017498 | 0.0017498 | 0.0 | 0.22 Comm | 0.021578 | 0.021578 | 0.021578 | 0.0 | 2.72 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.09 Other | | 0.0695 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22892 ave 22892 max 22892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22892 Ave neighs/atom = 197.345 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81414 -410.33251 -410.33251 4.6489655 -7.8648061 10.753011 11.058692 -410.33251 0 81500 -410.33251 -410.33251 0.42987433 0.18444909 0.33558295 0.76959095 -410.33251 0 81600 -410.33251 -410.33251 0.10067833 0.10423172 0.067585961 0.13021733 -410.33251 0 81700 -410.33251 -410.33251 0.085002057 0.064951284 0.13149757 0.058557312 -410.33251 0 81800 -410.33251 -410.33251 0.001770681 0.0045670169 0.0033712261 -0.0026262 -410.33251 0 81803 -410.33251 -410.33251 0.0092090471 -0.0075131059 0.03733282 -0.0021925727 -410.33251 0 Loop time of 0.492169 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 = -410.332506241 -410.332507988 -410.332507988 Force two-norm initial, final = 0.0157589 3.39265e-05 Force max component initial, final = 0.00946961 3.19682e-05 Final line search alpha, max atom move = 1 3.19682e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43385 | 0.43385 | 0.43385 | 0.0 | 88.15 Neigh | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.17 Comm | 0.013417 | 0.013417 | 0.013417 | 0.0 | 2.73 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.09 Other | | 0.04351 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22892 ave 22892 max 22892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22892 Ave neighs/atom = 197.345 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81803 -410.33127 -410.33127 1.5113561 -9.3473418 6.04494 7.8364699 -410.33127 0 81900 -410.33127 -410.33127 -0.087665828 -0.09644945 -0.068938506 -0.097609528 -410.33127 0 82000 -410.33127 -410.33127 -0.0081451228 -0.00032904932 -0.015461617 -0.0086447027 -410.33127 0 82100 -410.33127 -410.33127 -9.782944e-05 -0.0001468781 -4.5028288e-05 -0.00010158193 -410.33127 0 82200 -410.33127 -410.33127 1.4463212e-07 2.6325384e-06 -2.414897e-06 2.1625496e-07 -410.33127 0 82300 -410.33127 -410.33127 6.7705033e-10 3.5250522e-10 4.6318266e-10 1.2154631e-09 -410.33127 0 82381 -410.33127 -410.33127 -3.9884396e-10 -7.7619801e-10 -1.1429656e-09 7.2263175e-10 -410.33127 0 Loop time of 0.707614 on 1 procs for 578 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.331268021 -410.331269273 -410.331269273 Force two-norm initial, final = 0.0124872 1.7239e-12 Force max component initial, final = 0.0080042 9.78727e-13 Final line search alpha, max atom move = 1 9.78727e-13 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6252 | 0.6252 | 0.6252 | 0.0 | 88.35 Neigh | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.12 Comm | 0.019388 | 0.019388 | 0.019388 | 0.0 | 2.74 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.09 Other | | 0.06139 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22895 ave 22895 max 22895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22895 Ave neighs/atom = 197.371 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 : 82381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82381 -410.33039 -410.33039 -4.2255484 -14.685669 -1.671116 3.6801401 -410.33039 0 82400 -410.33039 -410.33039 0.71262311 -0.63059464 1.8181008 0.95036312 -410.33039 0 82500 -410.33039 -410.33039 0.069037132 -0.089284839 -0.0081326155 0.30452885 -410.33039 0 82600 -410.33039 -410.33039 -0.037473439 -0.10531107 0.022577609 -0.029686862 -410.33039 0 82700 -410.33039 -410.33039 0.039594429 0.012403072 0.043372698 0.063007518 -410.33039 0 82800 -410.33039 -410.33039 -0.00013912158 -0.00052775088 -0.0001728953 0.00028328143 -410.33039 0 82900 -410.33039 -410.33039 -0.00010981668 -0.00013760627 -7.2095134e-05 -0.00011974865 -410.33039 0 83000 -410.33039 -410.33039 -2.0593447e-06 -2.767373e-06 -1.7464458e-06 -1.6642155e-06 -410.33039 0 83100 -410.33039 -410.33039 9.5256408e-07 8.1014473e-07 1.0846461e-06 9.6290137e-07 -410.33039 0 83108 -410.33039 -410.33039 -1.4518896e-07 -8.3997681e-07 2.0395574e-07 2.0045419e-07 -410.33039 0 Loop time of 0.909581 on 1 procs for 727 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.330388993 -410.330389851 -410.330389851 Force two-norm initial, final = 0.0135269 7.64482e-10 Force max component initial, final = 0.0125755 7.19283e-10 Final line search alpha, max atom move = 1 7.19283e-10 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80095 | 0.80095 | 0.80095 | 0.0 | 88.06 Neigh | 0.0026224 | 0.0026224 | 0.0026224 | 0.0 | 0.29 Comm | 0.024994 | 0.024994 | 0.024994 | 0.0 | 2.75 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.09 Other | | 0.07999 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22889 ave 22889 max 22889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22889 Ave neighs/atom = 197.319 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83108 -410.32987 -410.32987 0.6331445 -3.8366289 2.5180532 3.2180092 -410.32987 0 83200 -410.32987 -410.32987 -0.12407175 -0.26674639 -0.068995129 -0.036473745 -410.32987 0 83295 -410.32987 -410.32987 0.066256053 0.16579043 -0.020098603 0.053076335 -410.32987 0 Loop time of 0.231254 on 1 procs for 187 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.329868901 -410.329869719 -410.329869719 Force two-norm initial, final = 0.00599956 0.000156602 Force max component initial, final = 0.00328533 0.000141968 Final line search alpha, max atom move = 1 0.000141968 Iterations, force evaluations = 187 374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2033 | 0.2033 | 0.2033 | 0.0 | 87.91 Neigh | 0.0012779 | 0.0012779 | 0.0012779 | 0.0 | 0.55 Comm | 0.0062268 | 0.0062268 | 0.0062268 | 0.0 | 2.69 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.01 Modify | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.09 Other | | 0.02022 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22889 ave 22889 max 22889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22889 Ave neighs/atom = 197.319 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83295 -410.3297 -410.3297 -0.20733763 -1.6164089 0.21717173 0.77722429 -410.3297 0 83300 -410.3297 -410.3297 -0.61625579 0.082514199 -0.63820912 -1.2930724 -410.3297 0 83393 -410.32971 -410.32971 -0.018109562 0.034696546 -0.050041011 -0.03898422 -410.32971 0 Loop time of 0.117696 on 1 procs for 98 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 = -410.329704281 -410.329705005 -410.329705005 Force two-norm initial, final = 0.00370882 9.46455e-05 Force max component initial, final = 0.00138414 4.28504e-05 Final line search alpha, max atom move = 1 4.28504e-05 Iterations, force evaluations = 98 196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10421 | 0.10421 | 0.10421 | 0.0 | 88.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031497 | 0.0031497 | 0.0031497 | 0.0 | 2.68 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.02 Modify | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.10 Other | | 0.0102 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22889 ave 22889 max 22889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22889 Ave neighs/atom = 197.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83393 -410.3299 -410.3299 0.27506704 2.5552817 -0.43693611 -1.2931445 -410.3299 0 83400 -410.3299 -410.3299 -0.82354102 -0.51664017 -1.6988135 -0.25516937 -410.3299 0 83500 -410.3299 -410.3299 0.25003833 0.078059883 0.59964946 0.072405653 -410.3299 0 83600 -410.3299 -410.3299 -0.00076168307 -0.0065812069 -0.0064396388 0.010735797 -410.3299 0 83700 -410.3299 -410.3299 -4.7074078e-05 0.00051266476 -0.00050431861 -0.00014956839 -410.3299 0 83730 -410.3299 -410.3299 -1.363438e-05 7.20878e-05 6.587921e-05 -0.00017887015 -410.3299 0 Loop time of 0.406268 on 1 procs for 337 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.329897613 -410.329898348 -410.329898348 Force two-norm initial, final = 0.00422129 1.75098e-07 Force max component initial, final = 0.0021881 1.53168e-07 Final line search alpha, max atom move = 1 1.53168e-07 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35933 | 0.35933 | 0.35933 | 0.0 | 88.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010929 | 0.010929 | 0.010929 | 0.0 | 2.69 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.03 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.09 Other | | 0.03552 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22889 ave 22889 max 22889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22889 Ave neighs/atom = 197.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83730 -410.33045 -410.33045 -0.065439372 5.4072183 -2.0509889 -3.5525475 -410.33045 0 83800 -410.33045 -410.33045 -0.07349617 -0.38000687 -0.089048359 0.24856672 -410.33045 0 83900 -410.33045 -410.33045 -0.040347522 0.053843774 -0.18019355 0.0053072105 -410.33045 0 84000 -410.33045 -410.33045 -0.0011923254 -0.0016805593 -0.0012599661 -0.00063645076 -410.33045 0 84100 -410.33045 -410.33045 -0.00042905788 0.00055569012 -0.0021987204 0.0003558566 -410.33045 0 84166 -410.33045 -410.33045 2.4270922e-07 5.682604e-06 -5.5554295e-06 6.0095318e-07 -410.33045 0 Loop time of 0.535943 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 = -410.330445196 -410.330446023 -410.330446023 Force two-norm initial, final = 0.00684189 1.51272e-08 Force max component initial, final = 0.00463023 4.86603e-09 Final line search alpha, max atom move = 1 4.86603e-09 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47432 | 0.47432 | 0.47432 | 0.0 | 88.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014446 | 0.014446 | 0.014446 | 0.0 | 2.70 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.09 Other | | 0.04662 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22897 ave 22897 max 22897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22897 Ave neighs/atom = 197.388 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84166 -410.33136 -410.33136 4.2515418 15.433199 1.524489 -4.203063 -410.33136 0 84200 -410.33136 -410.33136 0.53670605 1.1112108 0.40855802 0.090349298 -410.33136 0 84300 -410.33136 -410.33136 0.027017918 -0.020447906 0.048214626 0.053287035 -410.33136 0 84400 -410.33136 -410.33136 0.047271203 0.067036259 0.054955536 0.019821816 -410.33136 0 84500 -410.33136 -410.33136 0.023803246 0.01567741 0.019797362 0.035934965 -410.33136 0 84558 -410.33136 -410.33136 0.019988454 0.0067251508 0.021303548 0.031936662 -410.33136 0 Loop time of 0.505817 on 1 procs for 392 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.331355171 -410.331356056 -410.331356056 Force two-norm initial, final = 0.0142336 3.52551e-05 Force max component initial, final = 0.0132155 2.73477e-05 Final line search alpha, max atom move = 1 2.73477e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44651 | 0.44651 | 0.44651 | 0.0 | 88.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013835 | 0.013835 | 0.013835 | 0.0 | 2.74 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.08 Other | | 0.04495 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22897 ave 22897 max 22897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22897 Ave neighs/atom = 197.388 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84558 -410.33262 -410.33262 -3.4460043 7.0206117 -8.3467327 -9.0118918 -410.33262 0 84600 -410.33262 -410.33262 -0.23794549 -0.35910013 1.1874876 -1.5422239 -410.33262 0 84700 -410.33262 -410.33262 0.012137108 0.0032052572 0.037513157 -0.0043070893 -410.33262 0 84800 -410.33262 -410.33262 0.0048802869 0.015167863 0.0028572455 -0.0033842478 -410.33262 0 84900 -410.33262 -410.33262 0.0029286873 -0.0023366563 0.01625335 -0.005130632 -410.33262 0 84967 -410.33262 -410.33262 -0.0025825848 0.0039916994 -0.011877103 0.00013764901 -410.33262 0 Loop time of 0.511052 on 1 procs for 409 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.332617796 -410.332619194 -410.332619194 Force two-norm initial, final = 0.0130171 1.08362e-05 Force max component initial, final = 0.00771696 1.01705e-05 Final line search alpha, max atom move = 1 1.01705e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45141 | 0.45141 | 0.45141 | 0.0 | 88.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013866 | 0.013866 | 0.013866 | 0.0 | 2.71 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.09 Other | | 0.04522 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22897 ave 22897 max 22897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22897 Ave neighs/atom = 197.388 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84967 -410.3342 -410.3342 -6.7559369 5.3271319 -13.290079 -12.304864 -410.3342 0 85000 -410.33421 -410.33421 1.2377946 0.16770833 1.3521826 2.193493 -410.33421 0 85100 -410.33421 -410.33421 0.0073675133 0.0098695955 -0.016186715 0.028419659 -410.33421 0 85190 -410.33421 -410.33421 -0.0025133437 -0.002906639 -0.0022981312 -0.0023352608 -410.33421 0 Loop time of 0.290849 on 1 procs for 223 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.334203962 -410.334205835 -410.334205835 Force two-norm initial, final = 0.0170867 4.26189e-06 Force max component initial, final = 0.0113804 2.48895e-06 Final line search alpha, max atom move = 1 2.48895e-06 Iterations, force evaluations = 223 446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2554 | 0.2554 | 0.2554 | 0.0 | 87.81 Neigh | 0.0013399 | 0.0013399 | 0.0013399 | 0.0 | 0.46 Comm | 0.007901 | 0.007901 | 0.007901 | 0.0 | 2.72 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.09 Other | | 0.02587 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22897 ave 22897 max 22897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22897 Ave neighs/atom = 197.388 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 : 85190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85190 -410.33611 -410.33611 -1.4551921 16.715064 -8.5546016 -12.526038 -410.33611 0 85200 -410.33611 -410.33611 -10.732001 -11.816736 -4.5963494 -15.782917 -410.33611 0 85300 -410.33611 -410.33611 -0.021621212 0.45681568 -0.083110508 -0.4385688 -410.33611 0 85400 -410.33611 -410.33611 0.034700881 0.003752026 0.063280674 0.037069944 -410.33611 0 85500 -410.33611 -410.33611 0.0036439511 0.0070582423 -0.0031483738 0.0070219849 -410.33611 0 85600 -410.33611 -410.33611 5.5492817e-08 1.459181e-06 -1.4290909e-06 1.3638839e-07 -410.33611 0 85700 -410.33611 -410.33611 -2.311388e-10 2.1712169e-09 -2.8874152e-09 2.2781913e-11 -410.33611 0 85734 -410.33611 -410.33611 -2.4839873e-09 2.1570489e-08 -1.2216015e-08 -1.6806436e-08 -410.33611 0 Loop time of 0.679373 on 1 procs for 544 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.336108924 -410.336111058 -410.336111058 Force two-norm initial, final = 0.0202009 2.62763e-11 Force max component initial, final = 0.0143131 1.84706e-11 Final line search alpha, max atom move = 1 1.84706e-11 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59903 | 0.59903 | 0.59903 | 0.0 | 88.17 Neigh | 0.002274 | 0.002274 | 0.002274 | 0.0 | 0.33 Comm | 0.018294 | 0.018294 | 0.018294 | 0.0 | 2.69 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.09 Other | | 0.05904 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22899 ave 22899 max 22899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22899 Ave neighs/atom = 197.405 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85734 -410.33834 -410.33834 -5.2865498 14.144114 -14.090907 -15.912856 -410.33834 0 85800 -410.33834 -410.33834 -0.27111046 0.41204528 -1.0391501 -0.18622659 -410.33834 0 85860 -410.33834 -410.33834 -0.088692917 -0.10402729 -0.045677997 -0.11637346 -410.33834 0 Loop time of 0.165406 on 1 procs for 126 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 = -410.338339033 -410.338341738 -410.338341738 Force two-norm initial, final = 0.0228537 0.000148573 Force max component initial, final = 0.0136262 9.96509e-05 Final line search alpha, max atom move = 1 9.96509e-05 Iterations, force evaluations = 126 252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14422 | 0.14422 | 0.14422 | 0.0 | 87.19 Neigh | 0.002104 | 0.002104 | 0.002104 | 0.0 | 1.27 Comm | 0.0046604 | 0.0046604 | 0.0046604 | 0.0 | 2.82 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.02 Modify | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.09 Other | | 0.01426 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22899 ave 22899 max 22899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22899 Ave neighs/atom = 197.405 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85860 -410.34086 -410.34086 -12.401188 7.1395053 -22.168288 -22.174782 -410.34086 0 85900 -410.34086 -410.34086 0.30312845 -1.3616323 0.45090961 1.8201081 -410.34086 0 86000 -410.34086 -410.34086 -0.027361496 0.072445978 -0.071276409 -0.083254057 -410.34086 0 86100 -410.34086 -410.34086 -0.0061656618 -0.013075826 -0.0031906678 -0.0022304916 -410.34086 0 86200 -410.34086 -410.34086 -0.001075639 -0.00060595842 -0.0010472303 -0.0015737284 -410.34086 0 86300 -410.34086 -410.34086 2.9328745e-06 -3.58112e-06 1.1230196e-05 1.1495469e-06 -410.34086 0 86369 -410.34086 -410.34086 -8.4850178e-09 -7.3837738e-09 -4.0290843e-09 -1.4042195e-08 -410.34086 0 Loop time of 0.619376 on 1 procs for 509 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.340857065 -410.340860814 -410.340860814 Force two-norm initial, final = 0.0286 2.60166e-10 Force max component initial, final = 0.0189882 5.88487e-11 Final line search alpha, max atom move = 1 5.88487e-11 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54411 | 0.54411 | 0.54411 | 0.0 | 87.85 Neigh | 0.0048642 | 0.0048642 | 0.0048642 | 0.0 | 0.79 Comm | 0.017129 | 0.017129 | 0.017129 | 0.0 | 2.77 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.09 Other | | 0.0526 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22899 ave 22899 max 22899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22899 Ave neighs/atom = 197.405 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86369 -410.34365 -410.34365 -7.9803362 15.40318 -21.018693 -18.325495 -410.34365 0 86400 -410.34366 -410.34366 -0.25074011 -0.56130042 -0.053926582 -0.13699332 -410.34366 0 86500 -410.34366 -410.34366 0.11561572 0.2214226 0.032618325 0.092806226 -410.34366 0 86595 -410.34366 -410.34366 0.042296933 0.026664506 0.082267318 0.017958976 -410.34366 0 Loop time of 0.27442 on 1 procs for 226 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 = -410.343653779 -410.343657733 -410.343657733 Force two-norm initial, final = 0.0284896 8.56594e-05 Force max component initial, final = 0.0179981 7.0445e-05 Final line search alpha, max atom move = 1 7.0445e-05 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24047 | 0.24047 | 0.24047 | 0.0 | 87.63 Neigh | 0.0025077 | 0.0025077 | 0.0025077 | 0.0 | 0.91 Comm | 0.0077 | 0.0077 | 0.0077 | 0.0 | 2.81 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.09 Other | | 0.02344 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22894 ave 22894 max 22894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22894 Ave neighs/atom = 197.362 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 : 86595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86595 -410.34673 -410.34673 -10.264102 15.997934 -23.158172 -23.632067 -410.34673 0 86600 -410.34673 -410.34673 -10.974373 -10.868828 14.253405 -36.307696 -410.34673 0 86700 -410.34673 -410.34673 -0.063493265 -0.032352214 -0.072655215 -0.085472367 -410.34673 0 86800 -410.34673 -410.34673 -0.042834812 -0.11991307 0.0024743394 -0.01106571 -410.34673 0 86900 -410.34673 -410.34673 -0.010515918 0.017130053 -0.020972748 -0.027705061 -410.34673 0 87000 -410.34673 -410.34673 -0.00020035467 -0.00012042264 -0.0001403748 -0.00034026657 -410.34673 0 87100 -410.34673 -410.34673 -1.7470128e-06 -1.7219947e-07 -2.3422355e-06 -2.7266034e-06 -410.34673 0 87200 -410.34673 -410.34673 5.371387e-09 -5.1734723e-10 2.3573894e-08 -6.9423859e-09 -410.34673 0 87300 -410.34673 -410.34673 8.7400404e-09 1.4968689e-08 4.2164292e-09 7.0350029e-09 -410.34673 0 87400 -410.34673 -410.34673 -2.4069655e-09 -1.9002301e-09 -4.3693434e-09 -9.5132311e-10 -410.34673 0 87402 -410.34673 -410.34673 -2.2569263e-09 -3.78226e-09 2.8125033e-09 -5.8010221e-09 -410.34673 0 Loop time of 1.00129 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 = -410.346729442 -410.346734275 -410.346734275 Force two-norm initial, final = 0.0327129 6.72789e-12 Force max component initial, final = 0.0202357 4.96733e-12 Final line search alpha, max atom move = 1 4.96733e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88254 | 0.88254 | 0.88254 | 0.0 | 88.14 Neigh | 0.0022509 | 0.0022509 | 0.0022509 | 0.0 | 0.22 Comm | 0.027142 | 0.027142 | 0.027142 | 0.0 | 2.71 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.02 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.09 Other | | 0.08822 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22888 ave 22888 max 22888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22888 Ave neighs/atom = 197.31 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87402 -410.35006 -410.35006 -16.05013 12.536306 -27.150945 -33.535751 -410.35006 0 87500 -410.35006 -410.35006 -0.80993342 -1.8368609 0.99635883 -1.5892982 -410.35006 0 87600 -410.35006 -410.35006 -0.02740468 -0.038519851 0.013516194 -0.057210383 -410.35006 0 87700 -410.35006 -410.35006 -0.011782447 -0.0073540223 -0.031281708 0.0032883908 -410.35006 0 87800 -410.35006 -410.35006 0.00077704008 0.00033184941 0.0016509677 0.00034830313 -410.35006 0 87853 -410.35006 -410.35006 -0.0045503762 -0.0037278166 -0.0022365211 -0.0076867909 -410.35006 0 Loop time of 0.559542 on 1 procs for 451 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.350056704 -410.350063304 -410.350063304 Force two-norm initial, final = 0.0397425 7.65866e-06 Force max component initial, final = 0.0287159 6.58203e-06 Final line search alpha, max atom move = 1 6.58203e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48998 | 0.48998 | 0.48998 | 0.0 | 87.57 Neigh | 0.0052459 | 0.0052459 | 0.0052459 | 0.0 | 0.94 Comm | 0.015285 | 0.015285 | 0.015285 | 0.0 | 2.73 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.09 Other | | 0.04843 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22888 ave 22888 max 22888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22888 Ave neighs/atom = 197.31 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87853 -410.35362 -410.35362 -15.914974 15.763124 -28.145428 -35.362617 -410.35362 0 87900 -410.35363 -410.35363 -0.26240979 -0.016274757 -0.8637711 0.092816493 -410.35363 0 88000 -410.35363 -410.35363 0.32667281 0.09116868 0.64443255 0.2444172 -410.35363 0 88100 -410.35363 -410.35363 0.037410967 0.041951843 0.03399722 0.036283839 -410.35363 0 88200 -410.35363 -410.35363 0.0097140293 0.011737369 0.0076643927 0.0097403264 -410.35363 0 88300 -410.35363 -410.35363 -0.00027323387 -1.1679117e-05 -0.00024069723 -0.00056732526 -410.35363 0 88400 -410.35363 -410.35363 -3.2751522e-07 -2.3098755e-05 3.6044751e-05 -1.3928541e-05 -410.35363 0 88500 -410.35363 -410.35363 3.9730638e-06 1.0284562e-05 2.2302047e-06 -5.9557486e-07 -410.35363 0 88600 -410.35363 -410.35363 -3.11758e-09 7.994511e-10 -7.2456435e-09 -2.9065475e-09 -410.35363 0 88700 -410.35363 -410.35363 1.2808643e-09 1.1294113e-09 1.3873295e-09 1.3258519e-09 -410.35363 0 88713 -410.35363 -410.35363 4.4082819e-10 9.2439179e-10 1.5433267e-09 -1.1452339e-09 -410.35363 0 Loop time of 1.07754 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 = -410.353622754 -410.353630168 -410.353630168 Force two-norm initial, final = 0.0423304 2.9228e-12 Force max component initial, final = 0.0302798 1.3215e-12 Final line search alpha, max atom move = 1 1.3215e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94941 | 0.94941 | 0.94941 | 0.0 | 88.11 Neigh | 0.0026796 | 0.0026796 | 0.0026796 | 0.0 | 0.25 Comm | 0.029534 | 0.029534 | 0.029534 | 0.0 | 2.74 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 0.09 Other | | 0.09481 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22888 ave 22888 max 22888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22888 Ave neighs/atom = 197.31 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88713 -410.35742 -410.35742 -15.751922 18.970719 -29.131307 -37.095178 -410.35742 0 88800 -410.35743 -410.35743 -0.31094517 0.229249 0.62028836 -1.7823729 -410.35743 0 88900 -410.35743 -410.35743 -0.18542687 -0.12980426 -0.52520244 0.098726103 -410.35743 0 89000 -410.35743 -410.35743 0.023307962 0.036398849 0.012300541 0.021224496 -410.35743 0 89100 -410.35743 -410.35743 -0.0073272085 -0.0065017312 -0.013288079 -0.0021918154 -410.35743 0 89151 -410.35743 -410.35743 0.00054565527 0.0014276945 -0.0010842622 0.0012935335 -410.35743 0 Loop time of 0.569521 on 1 procs for 438 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.357418582 -410.357426836 -410.357426836 Force two-norm initial, final = 0.0449467 2.52972e-06 Force max component initial, final = 0.031763 1.22244e-06 Final line search alpha, max atom move = 1 1.22244e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49869 | 0.49869 | 0.49869 | 0.0 | 87.56 Neigh | 0.004174 | 0.004174 | 0.004174 | 0.0 | 0.73 Comm | 0.015594 | 0.015594 | 0.015594 | 0.0 | 2.74 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.08 Other | | 0.05049 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22888 ave 22888 max 22888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22888 Ave neighs/atom = 197.31 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89151 -410.36144 -410.36144 -15.571158 22.148414 -30.114806 -38.747084 -410.36144 0 89200 -410.36144 -410.36144 -0.32206192 0.3272477 -3.4469396 2.1535062 -410.36144 0 89300 -410.36144 -410.36144 0.24995285 0.14256089 0.30432096 0.3029767 -410.36144 0 89400 -410.36144 -410.36144 0.036334492 -0.011979852 0.081609424 0.039373903 -410.36144 0 89500 -410.36144 -410.36144 0.019677643 0.0034361143 0.032206045 0.02339077 -410.36144 0 89600 -410.36144 -410.36144 0.010925691 -0.013537262 0.029142328 0.017172006 -410.36144 0 89700 -410.36144 -410.36144 0.0026752254 -0.00048476082 0.0055005628 0.0030098743 -410.36144 0 89800 -410.36144 -410.36144 0.0015573969 0.0032703668 -0.0011544916 0.0025563155 -410.36144 0 89807 -410.36144 -410.36144 -0.00033862656 -0.0006579407 0.00024458001 -0.00060251899 -410.36144 0 Loop time of 0.783835 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 = -410.361435507 -410.361444621 -410.361444621 Force two-norm initial, final = 0.0475824 9.89042e-07 Force max component initial, final = 0.0331771 5.63343e-07 Final line search alpha, max atom move = 1 5.63343e-07 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69135 | 0.69135 | 0.69135 | 0.0 | 88.20 Neigh | 0.0027473 | 0.0027473 | 0.0027473 | 0.0 | 0.35 Comm | 0.021303 | 0.021303 | 0.021303 | 0.0 | 2.72 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.09 Other | | 0.0676 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22888 ave 22888 max 22888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22888 Ave neighs/atom = 197.31 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89807 -410.36566 -410.36566 -17.050896 23.384009 -31.92908 -42.607616 -410.36566 0 89900 -410.36567 -410.36567 -0.30765674 0.02076582 -0.31556905 -0.62816699 -410.36567 0 90000 -410.36567 -410.36567 -0.047320255 -0.061812492 -0.028286374 -0.0518619 -410.36567 0 90100 -410.36567 -410.36567 -0.0029084971 0.014101431 0.004095257 -0.026922179 -410.36567 0 90161 -410.36567 -410.36567 -2.8253621e-07 2.1935018e-05 -2.8660498e-05 5.8778714e-06 -410.36567 0 Loop time of 0.442007 on 1 procs for 354 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.36566224 -410.365672509 -410.365672509 Force two-norm initial, final = 0.0513195 5.2856e-07 Force max component initial, final = 0.0364823 1.31174e-07 Final line search alpha, max atom move = 1 1.31174e-07 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38785 | 0.38785 | 0.38785 | 0.0 | 87.75 Neigh | 0.0036938 | 0.0036938 | 0.0036938 | 0.0 | 0.84 Comm | 0.012256 | 0.012256 | 0.012256 | 0.0 | 2.77 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.08 Other | | 0.03778 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22896 ave 22896 max 22896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22896 Ave neighs/atom = 197.379 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90161 -410.37009 -410.37009 -12.720579 31.15936 -30.852872 -38.468224 -410.37009 0 90200 -410.3701 -410.3701 -3.4575569 -3.3216277 -8.2116387 1.1605957 -410.3701 0 90300 -410.3701 -410.3701 0.061569093 0.065676418 0.024387867 0.094642994 -410.3701 0 90400 -410.3701 -410.3701 -0.091577319 -0.16018662 -0.054177084 -0.060368256 -410.3701 0 90500 -410.3701 -410.3701 0.052808755 0.090140021 0.058382735 0.0099035087 -410.3701 0 90600 -410.3701 -410.3701 0.012191757 0.013348231 0.011028438 0.012198603 -410.3701 0 90700 -410.3701 -410.3701 -0.0010694249 -0.0021142134 -0.00059594686 -0.00049811439 -410.3701 0 90800 -410.3701 -410.3701 -2.3958286e-05 -6.7059623e-06 -7.5145359e-05 9.9764639e-06 -410.3701 0 90900 -410.3701 -410.3701 7.0050101e-08 1.5827904e-06 2.1400275e-06 -3.5126676e-06 -410.3701 0 91000 -410.3701 -410.3701 -1.5339315e-08 -5.1277375e-08 -7.0082009e-09 1.2267631e-08 -410.3701 0 91100 -410.3701 -410.3701 9.7496995e-09 7.4565773e-09 4.6501826e-09 1.7142339e-08 -410.3701 0 91114 -410.3701 -410.3701 1.9377305e-08 3.888588e-08 1.2200532e-08 7.0455047e-09 -410.3701 0 Loop time of 1.20747 on 1 procs for 953 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.370090987 -410.370101525 -410.370101525 Force two-norm initial, final = 0.0515594 3.60929e-11 Force max component initial, final = 0.0329376 3.3294e-11 Final line search alpha, max atom move = 1 3.3294e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0612 | 1.0612 | 1.0612 | 0.0 | 87.88 Neigh | 0.0057094 | 0.0057094 | 0.0057094 | 0.0 | 0.47 Comm | 0.033051 | 0.033051 | 0.033051 | 0.0 | 2.74 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.02 Modify | 0.0011313 | 0.0011313 | 0.0011313 | 0.0 | 0.09 Other | | 0.1061 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4720 ave 4720 max 4720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22904 ave 22904 max 22904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22904 Ave neighs/atom = 197.448 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91114 -410.37472 -410.37472 -14.765039 31.622707 -32.958884 -42.95894 -410.37472 0 91200 -410.37473 -410.37473 0.41791724 -0.35350362 0.48384352 1.1234118 -410.37473 0 91300 -410.37473 -410.37473 0.13819952 0.40254444 0.17489477 -0.16284066 -410.37473 0 91400 -410.37473 -410.37473 0.24589349 0.31651734 0.29697314 0.12418999 -410.37473 0 91500 -410.37473 -410.37473 -0.010864866 -0.012691552 -0.010722016 -0.0091810298 -410.37473 0 91599 -410.37473 -410.37473 0.0047901791 0.014172827 0.003128443 -0.0029307328 -410.37473 0 Loop time of 0.607088 on 1 procs for 485 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.374717303 -410.374728983 -410.374728983 Force two-norm initial, final = 0.0553341 1.53943e-05 Force max component initial, final = 0.0367823 1.21346e-05 Final line search alpha, max atom move = 1 1.21346e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53235 | 0.53235 | 0.53235 | 0.0 | 87.69 Neigh | 0.0047801 | 0.0047801 | 0.0047801 | 0.0 | 0.79 Comm | 0.016544 | 0.016544 | 0.016544 | 0.0 | 2.73 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.09 Other | | 0.05279 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4720 ave 4720 max 4720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22920 ave 22920 max 22920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22920 Ave neighs/atom = 197.586 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 : 91599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91599 -410.37951 -410.37951 -21.880698 26.862133 -38.275512 -54.228715 -410.37951 0 91600 -410.37951 -410.37951 21.14769 39.337015 8.5571026 15.548952 -410.37951 0 91700 -410.37952 -410.37952 0.038058483 -0.049970921 0.12879108 0.035355291 -410.37952 0 91800 -410.37952 -410.37952 0.07116563 0.062230818 0.031763021 0.11950305 -410.37952 0 91900 -410.37952 -410.37952 0.024436614 0.041042706 0.012845042 0.019422095 -410.37952 0 92000 -410.37952 -410.37952 -0.0058826556 0.0021753568 -0.010265747 -0.0095575767 -410.37952 0 92100 -410.37952 -410.37952 -0.0013380626 -0.0053410821 -7.1829575e-05 0.0013987239 -410.37952 0 92145 -410.37952 -410.37952 0.00939589 -0.008466185 0.039739902 -0.0030860472 -410.37952 0 Loop time of 0.686988 on 1 procs for 546 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.379510115 -410.379524574 -410.379524574 Force two-norm initial, final = 0.062972 3.59602e-05 Force max component initial, final = 0.0464312 3.40259e-05 Final line search alpha, max atom move = 1 3.40259e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60175 | 0.60175 | 0.60175 | 0.0 | 87.59 Neigh | 0.0061617 | 0.0061617 | 0.0061617 | 0.0 | 0.90 Comm | 0.018874 | 0.018874 | 0.018874 | 0.0 | 2.75 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.09 Other | | 0.05943 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4720 ave 4720 max 4720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22920 ave 22920 max 22920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22920 Ave neighs/atom = 197.586 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 : 92145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92145 -410.38446 -410.38446 -26.270478 27.277623 -44.373436 -61.715621 -410.38446 0 92200 -410.38448 -410.38448 1.9391469 2.3549492 2.7317678 0.73072359 -410.38448 0 92300 -410.38448 -410.38448 -0.22983631 -0.010656047 -0.56041461 -0.11843826 -410.38448 0 92400 -410.38448 -410.38448 -0.016369317 0.0023965442 -0.030181138 -0.021323357 -410.38448 0 92500 -410.38448 -410.38448 -0.0040709422 -0.0039141198 -0.0038857858 -0.0044129209 -410.38448 0 92600 -410.38448 -410.38448 5.8019878e-06 1.232009e-05 -1.6386847e-06 6.7245576e-06 -410.38448 0 92656 -410.38448 -410.38448 -1.3212588e-07 -1.67006e-07 -1.0408202e-07 -1.2528963e-07 -410.38448 0 Loop time of 0.664926 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 = -410.384464077 -410.384481368 -410.384481368 Force two-norm initial, final = 0.0708211 2.00894e-10 Force max component initial, final = 0.0528408 1.42984e-10 Final line search alpha, max atom move = 1 1.42984e-10 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5827 | 0.5827 | 0.5827 | 0.0 | 87.63 Neigh | 0.0043247 | 0.0043247 | 0.0043247 | 0.0 | 0.65 Comm | 0.018414 | 0.018414 | 0.018414 | 0.0 | 2.77 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.09 Other | | 0.05876 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4720 ave 4720 max 4720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22928 ave 22928 max 22928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22928 Ave neighs/atom = 197.655 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92656 -410.38957 -410.38957 -25.959399 30.177507 -45.317604 -62.738101 -410.38957 0 92700 -410.38959 -410.38959 0.83612984 -0.66549851 3.6287286 -0.45484056 -410.38959 0 92800 -410.38959 -410.38959 0.28243878 0.0082725658 0.50294071 0.33610306 -410.38959 0 92900 -410.38959 -410.38959 -0.077819723 -0.046315739 -0.075827664 -0.11131577 -410.38959 0 93000 -410.38959 -410.38959 -0.0096340476 -0.030608313 -0.0073074387 0.0090136095 -410.38959 0 93100 -410.38959 -410.38959 0.0041806776 0.0013941658 0.0066049525 0.0045429144 -410.38959 0 93200 -410.38959 -410.38959 0.0055796819 -0.0020706258 0.012291998 0.0065176735 -410.38959 0 93300 -410.38959 -410.38959 0.00064379358 7.8806555e-06 0.0010894733 0.00083402684 -410.38959 0 93400 -410.38959 -410.38959 3.6343309e-05 -8.4338642e-05 -7.729748e-05 0.00027066605 -410.38959 0 93488 -410.38959 -410.38959 -8.2400601e-08 -6.4636004e-07 -5.9106279e-07 9.9022103e-07 -410.38959 0 Loop time of 1.02831 on 1 procs for 832 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.389572465 -410.389590636 -410.389590636 Force two-norm initial, final = 0.0728428 1.14504e-09 Force max component initial, final = 0.0537152 8.47815e-10 Final line search alpha, max atom move = 1 8.47815e-10 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90164 | 0.90164 | 0.90164 | 0.0 | 87.68 Neigh | 0.0078189 | 0.0078189 | 0.0078189 | 0.0 | 0.76 Comm | 0.0282 | 0.0282 | 0.0282 | 0.0 | 2.74 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.00098062 | 0.00098062 | 0.00098062 | 0.0 | 0.10 Other | | 0.08947 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22919 ave 22919 max 22919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22919 Ave neighs/atom = 197.578 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 : 93488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93488 -410.39481 -410.39481 -21.811261 34.963052 -41.940175 -58.456659 -410.39481 0 93500 -410.39483 -410.39483 -0.93579133 0.16551935 0.69387683 -3.6667702 -410.39483 0 93600 -410.39483 -410.39483 0.92190141 1.6242969 0.63798201 0.50342531 -410.39483 0 93700 -410.39483 -410.39483 0.0017841352 0.0078240793 -0.0013328076 -0.0011388661 -410.39483 0 93800 -410.39483 -410.39483 8.6034535e-05 -0.00025844974 0.00041912972 9.7423625e-05 -410.39483 0 93842 -410.39483 -410.39483 6.1566308e-06 5.2079566e-05 4.7504071e-05 -8.1113744e-05 -410.39483 0 Loop time of 0.465856 on 1 procs for 354 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.394812132 -410.39482939 -410.39482939 Force two-norm initial, final = 0.0702695 1.39141e-07 Force max component initial, final = 0.0500486 6.94474e-08 Final line search alpha, max atom move = 1 6.94474e-08 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40344 | 0.40344 | 0.40344 | 0.0 | 86.60 Neigh | 0.0078444 | 0.0078444 | 0.0078444 | 0.0 | 1.68 Comm | 0.012996 | 0.012996 | 0.012996 | 0.0 | 2.79 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.09 Other | | 0.04105 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4719 ave 4719 max 4719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22919 ave 22919 max 22919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22919 Ave neighs/atom = 197.578 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 : 93842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93842 -410.40017 -410.40017 -23.621772 36.595774 -45.281412 -62.179678 -410.40017 0 93900 -410.40018 -410.40018 1.4438556 1.05274 2.9970355 0.28179132 -410.40018 0 94000 -410.40018 -410.40018 0.016591737 -0.018646891 0.044839307 0.023582796 -410.40018 0 94100 -410.40018 -410.40018 -0.0011164894 -0.0022715008 -0.0014349436 0.00035697617 -410.40018 0 94153 -410.40018 -410.40018 0.008462303 0.003313361 0.016086505 0.0059870429 -410.40018 0 Loop time of 0.412454 on 1 procs for 311 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.400165519 -410.400184433 -410.400184433 Force two-norm initial, final = 0.0747269 1.62747e-05 Force max component initial, final = 0.0532353 1.37726e-05 Final line search alpha, max atom move = 1 1.37726e-05 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3549 | 0.3549 | 0.3549 | 0.0 | 86.05 Neigh | 0.0093284 | 0.0093284 | 0.0093284 | 0.0 | 2.26 Comm | 0.011614 | 0.011614 | 0.011614 | 0.0 | 2.82 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.08 Other | | 0.0362 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4719 ave 4719 max 4719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22918 ave 22918 max 22918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22918 Ave neighs/atom = 197.569 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 : 94153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94153 -410.40562 -410.40562 -23.195106 39.319014 -46.135713 -62.768617 -410.40562 0 94200 -410.40564 -410.40564 0.64871014 0.78674262 -0.39015675 1.5495446 -410.40564 0 94300 -410.40564 -410.40564 0.057013284 0.090249527 0.11843858 -0.037648253 -410.40564 0 94400 -410.40564 -410.40564 0.045172894 -0.035177718 0.064049089 0.10664731 -410.40564 0 94500 -410.40564 -410.40564 0.0064825976 0.0075875089 -0.00024876418 0.012109048 -410.40564 0 94600 -410.40564 -410.40564 0.0039390477 0.0034259916 0.0045022518 0.0038888996 -410.40564 0 94700 -410.40564 -410.40564 -6.7703505e-05 0.00060499562 -4.4872626e-05 -0.00076323351 -410.40564 0 94703 -410.40564 -410.40564 9.9467049e-06 -0.0016896633 0.0033603356 -0.0016408322 -410.40564 0 Loop time of 0.675209 on 1 procs for 550 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.405620695 -410.405640264 -410.405640264 Force two-norm initial, final = 0.0765277 3.66186e-06 Force max component initial, final = 0.0537386 2.87694e-06 Final line search alpha, max atom move = 1 2.87694e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59019 | 0.59019 | 0.59019 | 0.0 | 87.41 Neigh | 0.0073276 | 0.0073276 | 0.0073276 | 0.0 | 1.09 Comm | 0.018852 | 0.018852 | 0.018852 | 0.0 | 2.79 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.09 Other | | 0.05809 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4719 ave 4719 max 4719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22926 ave 22926 max 22926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22926 Ave neighs/atom = 197.638 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94703 -410.41116 -410.41116 -22.739434 41.983503 -46.998477 -63.20333 -410.41116 0 94800 -410.41118 -410.41118 -2.521187 -1.593144 -4.065816 -1.9046012 -410.41118 0 94900 -410.41118 -410.41118 0.063951064 0.16735971 0.12676637 -0.10227289 -410.41118 0 95000 -410.41118 -410.41118 0.11333202 0.18362752 -0.0045156472 0.16088419 -410.41118 0 95100 -410.41118 -410.41118 -0.026759006 -0.042207799 -0.0097542322 -0.028314986 -410.41118 0 95200 -410.41118 -410.41118 -0.0024842766 -0.0058636574 0.0029805342 -0.0045697066 -410.41118 0 95300 -410.41118 -410.41118 -8.6293462e-06 -2.3623528e-05 4.8167061e-05 -5.0431572e-05 -410.41118 0 95400 -410.41118 -410.41118 -3.3633641e-07 2.713819e-06 -2.3695259e-07 -3.4858757e-06 -410.41118 0 95500 -410.41118 -410.41118 -7.056646e-10 5.9002916e-09 1.6831602e-09 -9.7004456e-09 -410.41118 0 95600 -410.41118 -410.41118 1.6757046e-09 -4.2678709e-11 6.0472385e-10 4.4650686e-09 -410.41118 0 95637 -410.41118 -410.41118 -2.8531299e-09 -8.4339745e-09 9.0305752e-10 -1.0284727e-09 -410.41118 0 Loop time of 1.21362 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 = -410.411159699 -410.411179862 -410.411179862 Force two-norm initial, final = 0.0782475 7.53094e-12 Force max component initial, final = 0.0541099 7.22014e-12 Final line search alpha, max atom move = 1 7.22014e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0654 | 1.0654 | 1.0654 | 0.0 | 87.78 Neigh | 0.0047805 | 0.0047805 | 0.0047805 | 0.0 | 0.39 Comm | 0.033898 | 0.033898 | 0.033898 | 0.0 | 2.79 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.02 Modify | 0.0010805 | 0.0010805 | 0.0010805 | 0.0 | 0.09 Other | | 0.1083 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4719 ave 4719 max 4719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22926 ave 22926 max 22926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22926 Ave neighs/atom = 197.638 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 : 95637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95637 -410.41677 -410.41677 -27.363755 41.906399 -53.581288 -70.416375 -410.41677 0 95700 -410.41679 -410.41679 -1.7684748 0.9768567 -0.24577397 -6.036507 -410.41679 0 95800 -410.41679 -410.41679 -0.037639411 -0.034491596 -0.025318714 -0.053107923 -410.41679 0 95900 -410.41679 -410.41679 -0.00028227124 -0.00027181532 -0.00063945814 6.445973e-05 -410.41679 0 96000 -410.41679 -410.41679 -2.5968978e-05 0.0007052802 -0.00079747264 1.4285511e-05 -410.41679 0 96100 -410.41679 -410.41679 7.6679726e-09 5.6918878e-08 -1.6626415e-07 1.3234919e-07 -410.41679 0 96143 -410.41679 -410.41679 -8.8484423e-09 -1.1869781e-08 -5.8136495e-09 -8.8618968e-09 -410.41679 0 Loop time of 0.635972 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 = -410.416770464 -410.416793487 -410.416793487 Force two-norm initial, final = 0.0856313 2.25438e-11 Force max component initial, final = 0.0602842 1.01612e-11 Final line search alpha, max atom move = 1 1.01612e-11 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55682 | 0.55682 | 0.55682 | 0.0 | 87.55 Neigh | 0.0055602 | 0.0055602 | 0.0055602 | 0.0 | 0.87 Comm | 0.01748 | 0.01748 | 0.01748 | 0.0 | 2.75 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.09 Other | | 0.05541 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22926 ave 22926 max 22926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22926 Ave neighs/atom = 197.638 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 : 96143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96143 -410.42245 -410.42245 -27.317465 44.274656 -55.00254 -71.224511 -410.42245 0 96200 -410.42247 -410.42247 0.82622887 0.31705736 5.6652564 -3.5036272 -410.42247 0 96300 -410.42247 -410.42247 -0.0074779265 -0.0003842057 -0.020209576 -0.0018399981 -410.42247 0 96400 -410.42247 -410.42247 0.0043043895 -0.0076105854 0.0038406188 0.016683135 -410.42247 0 96500 -410.42247 -410.42247 -0.0004011614 0.0013854757 -0.0078506849 0.005261725 -410.42247 0 96600 -410.42247 -410.42247 -1.0803665e-05 9.6280199e-05 -0.00026879561 0.00014010442 -410.42247 0 96700 -410.42247 -410.42247 9.1772108e-05 9.5611507e-05 0.00011744286 6.2261958e-05 -410.42247 0 96800 -410.42247 -410.42247 -9.3646615e-08 -9.8711915e-06 -3.0709166e-05 4.0299418e-05 -410.42247 0 96900 -410.42247 -410.42247 -1.3698497e-06 -1.0913746e-06 -1.221291e-06 -1.7968836e-06 -410.42247 0 97000 -410.42247 -410.42247 -3.5269066e-09 -4.9552856e-09 4.4241812e-09 -1.0049615e-08 -410.42247 0 97100 -410.42247 -410.42247 1.1666602e-08 1.1638427e-08 1.8122293e-08 5.2390864e-09 -410.42247 0 97135 -410.42247 -410.42247 -1.9037798e-09 -1.3912159e-09 1.4565493e-10 -4.4657785e-09 -410.42247 0 Loop time of 1.24719 on 1 procs for 992 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.422450123 -410.422473822 -410.422473822 Force two-norm initial, final = 0.0876736 4.53169e-12 Force max component initial, final = 0.0609749 3.82317e-12 Final line search alpha, max atom move = 1 3.82317e-12 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0933 | 1.0933 | 1.0933 | 0.0 | 87.66 Neigh | 0.0094638 | 0.0094638 | 0.0094638 | 0.0 | 0.76 Comm | 0.034125 | 0.034125 | 0.034125 | 0.0 | 2.74 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.02 Modify | 0.0011463 | 0.0011463 | 0.0011463 | 0.0 | 0.09 Other | | 0.1089 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4718 ave 4718 max 4718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22926 ave 22926 max 22926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22926 Ave neighs/atom = 197.638 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 : 97135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97135 -410.42817 -410.42817 -23.527263 48.497225 -52.252913 -66.8261 -410.42817 0 97200 -410.4282 -410.4282 -3.0285079 -7.3873178 1.9423446 -3.6405506 -410.4282 0 97300 -410.4282 -410.4282 -0.0031248518 0.0046561335 -0.00035937553 -0.013671313 -410.4282 0 97400 -410.4282 -410.4282 -0.00036038286 -0.00016177453 -0.000588787 -0.00033058704 -410.4282 0 97405 -410.4282 -410.4282 0.00023107906 0.0025365979 -0.0013989397 -0.00044442099 -410.4282 0 Loop time of 0.326227 on 1 procs for 270 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.428173835 -410.428196276 -410.428196276 Force two-norm initial, final = 0.0854696 2.52648e-06 Force max component initial, final = 0.0572083 2.17139e-06 Final line search alpha, max atom move = 1 2.17139e-06 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28133 | 0.28133 | 0.28133 | 0.0 | 86.24 Neigh | 0.0080349 | 0.0080349 | 0.0080349 | 0.0 | 2.46 Comm | 0.0090587 | 0.0090587 | 0.0090587 | 0.0 | 2.78 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.10 Other | | 0.02743 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4718 ave 4718 max 4718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22930 ave 22930 max 22930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22930 Ave neighs/atom = 197.672 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97405 -410.43391 -410.43391 -24.202487 50.291944 -54.544865 -68.35454 -410.43391 0 97500 -410.43394 -410.43394 -0.28625411 -0.81242246 -0.75841517 0.71207531 -410.43394 0 97600 -410.43394 -410.43394 0.10465335 0.1500438 0.0073149503 0.15660131 -410.43394 0 97700 -410.43394 -410.43394 -0.0083980962 -0.018373453 -0.0024506463 -0.0043701894 -410.43394 0 97800 -410.43394 -410.43394 -0.00021973759 -0.00010517971 0.00013495862 -0.00068899168 -410.43394 0 97872 -410.43394 -410.43394 -0.00010896005 -2.7249261e-05 -0.00016497231 -0.00013465857 -410.43394 0 Loop time of 0.576085 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 = -410.433913039 -410.433936245 -410.433936245 Force two-norm initial, final = 0.0881574 2.31406e-07 Force max component initial, final = 0.0585158 1.41229e-07 Final line search alpha, max atom move = 1 1.41229e-07 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50164 | 0.50164 | 0.50164 | 0.0 | 87.08 Neigh | 0.0082359 | 0.0082359 | 0.0082359 | 0.0 | 1.43 Comm | 0.015991 | 0.015991 | 0.015991 | 0.0 | 2.78 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.09 Other | | 0.04963 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4718 ave 4718 max 4718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22930 ave 22930 max 22930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22930 Ave neighs/atom = 197.672 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97872 -410.43965 -410.43965 -23.379308 52.770407 -55.189475 -67.718855 -410.43965 0 97900 -410.43967 -410.43967 -1.9964059 -0.32432526 -4.2242448 -1.4406476 -410.43967 0 98000 -410.43967 -410.43967 0.092101425 0.46661331 0.082659045 -0.27296808 -410.43967 0 98100 -410.43967 -410.43967 -0.018884573 -0.064678248 -0.041591485 0.049616015 -410.43967 0 98200 -410.43967 -410.43967 0.013261471 0.063584459 0.012020188 -0.035820234 -410.43967 0 98300 -410.43967 -410.43967 0.0072297247 0.01159058 0.0026815325 0.0074170614 -410.43967 0 98400 -410.43967 -410.43967 0.00034097845 -0.00071330664 0.0013136599 0.00042258216 -410.43967 0 98500 -410.43967 -410.43967 0.0003649533 0.0003581884 0.00057077612 0.00016589538 -410.43967 0 98600 -410.43967 -410.43967 0.00017771137 0.00017830537 0.0001826545 0.00017217425 -410.43967 0 98700 -410.43967 -410.43967 1.0789319e-05 1.0366187e-05 8.6489894e-06 1.3352782e-05 -410.43967 0 98800 -410.43967 -410.43967 -7.2792535e-09 1.3026724e-08 -9.7761913e-09 -2.5088293e-08 -410.43967 0 98900 -410.43967 -410.43967 8.1101511e-09 5.0475071e-10 1.1140779e-08 1.2684924e-08 -410.43967 0 98950 -410.43967 -410.43967 8.73359e-12 -5.3904485e-09 7.7073673e-10 4.6459126e-09 -410.43967 0 Loop time of 1.30955 on 1 procs for 1078 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.439651335 -410.439674523 -410.439674523 Force two-norm initial, final = 0.0891421 6.42102e-12 Force max component initial, final = 0.0579707 4.61419e-12 Final line search alpha, max atom move = 1 4.61419e-12 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.154 | 1.154 | 1.154 | 0.0 | 88.12 Neigh | 0.0049238 | 0.0049238 | 0.0049238 | 0.0 | 0.38 Comm | 0.035669 | 0.035669 | 0.035669 | 0.0 | 2.72 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.02 Modify | 0.0011311 | 0.0011311 | 0.0011311 | 0.0 | 0.09 Other | | 0.1136 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4718 ave 4718 max 4718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22930 ave 22930 max 22930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22930 Ave neighs/atom = 197.672 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 : 98950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98950 -410.44537 -410.44537 -24.664049 51.591364 -55.799436 -69.784074 -410.44537 0 99000 -410.44539 -410.44539 -2.351686 -4.5054521 -2.004949 -0.54465694 -410.44539 0 99100 -410.44539 -410.44539 -0.47773841 -0.3029854 -0.75838065 -0.37184918 -410.44539 0 99200 -410.44539 -410.44539 0.13100858 0.41935894 0.60968079 -0.63601398 -410.44539 0 99300 -410.44539 -410.44539 -0.014958033 -0.012186666 -0.0046805918 -0.028006841 -410.44539 0 99400 -410.44539 -410.44539 -0.0013563934 -0.00094711144 -0.0017316811 -0.0013903876 -410.44539 0 99500 -410.44539 -410.44539 5.3498203e-05 2.4102073e-05 2.0697192e-05 0.00011569534 -410.44539 0 99600 -410.44539 -410.44539 -3.2368503e-05 -2.0939688e-05 -4.4576463e-05 -3.1589357e-05 -410.44539 0 99700 -410.44539 -410.44539 -1.1252941e-07 -1.6842871e-06 -6.8419024e-07 2.0308891e-06 -410.44539 0 99790 -410.44539 -410.44539 1.0242777e-08 -1.3732055e-09 2.9557446e-08 2.5440902e-09 -410.44539 0 Loop time of 0.999259 on 1 procs for 840 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.445367527 -410.445391433 -410.445391433 Force two-norm initial, final = 0.0901003 2.73518e-11 Force max component initial, final = 0.0597376 2.53027e-11 Final line search alpha, max atom move = 1 2.53027e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87286 | 0.87286 | 0.87286 | 0.0 | 87.35 Neigh | 0.012983 | 0.012983 | 0.012983 | 0.0 | 1.30 Comm | 0.027627 | 0.027627 | 0.027627 | 0.0 | 2.76 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.09 Other | | 0.0847 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4718 ave 4718 max 4718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22930 ave 22930 max 22930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22930 Ave neighs/atom = 197.672 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 : 99790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99790 -410.45106 -410.45106 -26.565916 49.256457 -56.379718 -72.574486 -410.45106 0 99800 -410.45108 -410.45108 19.626513 7.6682248 7.7896089 43.421704 -410.45108 0 99900 -410.45108 -410.45108 0.73451172 1.1880073 0.83293289 0.18259497 -410.45108 0 100000 -410.45108 -410.45108 -0.01637175 -0.046588493 -0.020456808 0.017930051 -410.45108 0 100100 -410.45108 -410.45108 0.017207743 0.013219668 0.0052111045 0.033192455 -410.45108 0 100200 -410.45108 -410.45108 0.00016724405 0.00047133746 0.00012795097 -9.7556271e-05 -410.45108 0 100300 -410.45108 -410.45108 4.3843651e-07 5.2150914e-07 3.9450796e-07 3.9929243e-07 -410.45108 0 100400 -410.45108 -410.45108 2.987875e-07 5.9802743e-07 2.8698279e-07 1.1352292e-08 -410.45108 0 100500 -410.45108 -410.45108 3.8124411e-09 2.7511862e-09 -6.867698e-09 1.5553835e-08 -410.45108 0 100542 -410.45108 -410.45108 1.1214314e-09 3.5445552e-09 6.9880742e-09 -7.1683352e-09 -410.45108 0 Loop time of 0.923439 on 1 procs for 752 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.451058759 -410.45108338 -410.45108338 Force two-norm initial, final = 0.0910466 9.54128e-12 Force max component initial, final = 0.0621252 6.13632e-12 Final line search alpha, max atom move = 1 6.13632e-12 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80943 | 0.80943 | 0.80943 | 0.0 | 87.65 Neigh | 0.0076778 | 0.0076778 | 0.0076778 | 0.0 | 0.83 Comm | 0.02516 | 0.02516 | 0.02516 | 0.0 | 2.72 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.09 Other | | 0.08018 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22930 ave 22930 max 22930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22930 Ave neighs/atom = 197.672 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100542 -410.4567 -410.4567 -23.819109 54.421775 -56.921927 -68.957174 -410.4567 0 100600 -410.45672 -410.45672 0.31023835 0.1933569 0.21166492 0.52569322 -410.45672 0 100700 -410.45672 -410.45672 0.00053745192 0.0076356088 -0.0039121586 -0.0021110944 -410.45672 0 100800 -410.45672 -410.45672 6.0364501e-05 -4.9515473e-05 -0.00014771135 0.00037832032 -410.45672 0 100880 -410.45672 -410.45672 -1.3331292e-05 -8.743114e-05 0.00010574699 -5.8309729e-05 -410.45672 0 Loop time of 0.403444 on 1 procs for 338 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.456696145 -410.456719656 -410.456719656 Force two-norm initial, final = 0.0913079 1.35435e-07 Force max component initial, final = 0.0590277 9.05218e-08 Final line search alpha, max atom move = 1 9.05218e-08 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35241 | 0.35241 | 0.35241 | 0.0 | 87.35 Neigh | 0.0051749 | 0.0051749 | 0.0051749 | 0.0 | 1.28 Comm | 0.011142 | 0.011142 | 0.011142 | 0.0 | 2.76 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.09 Other | | 0.03428 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22930 ave 22930 max 22930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22930 Ave neighs/atom = 197.672 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 : 100880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100880 -410.46225 -410.46225 -22.76076 56.596216 -57.416104 -67.462393 -410.46225 0 100900 -410.46227 -410.46227 0.3194625 7.1684796 -10.502786 4.2926941 -410.46227 0 101000 -410.46228 -410.46228 -0.066744653 -0.1816951 -0.14148916 0.1229503 -410.46228 0 101100 -410.46228 -410.46228 -0.0081341331 0.0038400791 0.0030843534 -0.031326832 -410.46228 0 101200 -410.46228 -410.46228 -0.00056228653 -0.000167434 -0.0016693122 0.0001498866 -410.46228 0 101300 -410.46228 -410.46228 -1.6153002e-05 0.00015466031 -2.2992343e-06 -0.00020082008 -410.46228 0 101400 -410.46228 -410.46228 1.1722571e-07 1.1523513e-07 2.1651129e-07 1.9930702e-08 -410.46228 0 101458 -410.46228 -410.46228 7.2685426e-08 2.8571941e-07 -1.18012e-08 -5.5861936e-08 -410.46228 0 Loop time of 0.707966 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 = -410.462253419 -410.462276295 -410.462276295 Force two-norm initial, final = 0.0916283 2.50042e-10 Force max component initial, final = 0.0577472 2.44556e-10 Final line search alpha, max atom move = 1 2.44556e-10 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62188 | 0.62188 | 0.62188 | 0.0 | 87.84 Neigh | 0.0047801 | 0.0047801 | 0.0047801 | 0.0 | 0.68 Comm | 0.01935 | 0.01935 | 0.01935 | 0.0 | 2.73 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.09 Other | | 0.06117 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22938 ave 22938 max 22938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22938 Ave neighs/atom = 197.741 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 : 101458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101458 -410.4677 -410.4677 -21.489218 58.914988 -57.861315 -65.521327 -410.4677 0 101500 -410.46773 -410.46773 -1.8481626 -3.6130636 -1.8199571 -0.11146722 -410.46773 0 101600 -410.46773 -410.46773 -0.59718814 -1.0217549 -0.056488541 -0.71332096 -410.46773 0 101700 -410.46773 -410.46773 -0.28264648 -0.25783175 -0.26370515 -0.32640255 -410.46773 0 101800 -410.46773 -410.46773 -0.10585564 -0.077348186 -0.10530605 -0.13491267 -410.46773 0 101900 -410.46773 -410.46773 -0.0068258738 -0.013142417 -0.0073413907 6.1860421e-06 -410.46773 0 102000 -410.46773 -410.46773 1.1235745e-05 -3.0326487e-05 5.2587159e-05 1.1446564e-05 -410.46773 0 102100 -410.46773 -410.46773 -1.8666904e-06 -6.2897063e-06 2.7739894e-06 -2.0843544e-06 -410.46773 0 102200 -410.46773 -410.46773 -4.8525721e-08 -4.0464176e-08 -4.0672089e-08 -6.4440899e-08 -410.46773 0 102300 -410.46773 -410.46773 -1.1594654e-08 -1.9812065e-08 -8.6454919e-09 -6.3264047e-09 -410.46773 0 102374 -410.46773 -410.46773 3.2243202e-09 2.8162457e-09 6.5140118e-09 3.4270321e-10 -410.46773 0 Loop time of 1.17254 on 1 procs for 916 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.46770471 -410.467726743 -410.467726743 Force two-norm initial, final = 0.0918008 6.28596e-12 Force max component initial, final = 0.0560848 5.57598e-12 Final line search alpha, max atom move = 1 5.57598e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0304 | 1.0304 | 1.0304 | 0.0 | 87.88 Neigh | 0.0042377 | 0.0042377 | 0.0042377 | 0.0 | 0.36 Comm | 0.032274 | 0.032274 | 0.032274 | 0.0 | 2.75 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.0011091 | 0.0011091 | 0.0011091 | 0.0 | 0.09 Other | | 0.1043 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22938 ave 22938 max 22938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22938 Ave neighs/atom = 197.741 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 : 102374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102374 -410.47302 -410.47302 -20.142169 61.142495 -58.253223 -63.315779 -410.47302 0 102400 -410.47304 -410.47304 -3.7207923 -8.8571241 -2.5665141 0.26126136 -410.47304 0 102500 -410.47304 -410.47304 -0.12206975 -0.21761267 -0.072072389 -0.076524189 -410.47304 0 102600 -410.47304 -410.47304 -0.0065949254 -0.0131969 -0.0029270092 -0.0036608665 -410.47304 0 102677 -410.47304 -410.47304 0.0011029771 -0.00021598109 0.0018839677 0.0016409447 -410.47304 0 Loop time of 0.383752 on 1 procs for 303 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.473022711 -410.473043765 -410.473043765 Force two-norm initial, final = 0.0918324 2.51647e-06 Force max component initial, final = 0.0541961 1.61265e-06 Final line search alpha, max atom move = 1 1.61265e-06 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3321 | 0.3321 | 0.3321 | 0.0 | 86.54 Neigh | 0.0070996 | 0.0070996 | 0.0070996 | 0.0 | 1.85 Comm | 0.01082 | 0.01082 | 0.01082 | 0.0 | 2.82 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.08 Other | | 0.03334 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22938 ave 22938 max 22938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22938 Ave neighs/atom = 197.741 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102677 -410.47818 -410.47818 -18.715578 63.275236 -58.586042 -60.835927 -410.47818 0 102700 -410.4782 -410.4782 1.0190072 4.2617812 -0.83052362 -0.37423606 -410.4782 0 102800 -410.4782 -410.4782 -0.022278273 -0.16386729 -0.049191974 0.14622445 -410.4782 0 102900 -410.4782 -410.4782 -0.018376573 -0.034975739 -0.0063515281 -0.013802453 -410.4782 0 103000 -410.4782 -410.4782 -0.0001303593 -0.00011348692 -0.00017664655 -0.00010094443 -410.4782 0 103100 -410.4782 -410.4782 -4.1074525e-08 -1.646606e-08 -6.8482865e-08 -3.8274651e-08 -410.4782 0 103200 -410.4782 -410.4782 1.0930944e-08 4.8530292e-09 8.0449013e-09 1.9894902e-08 -410.4782 0 103300 -410.4782 -410.4782 2.9602279e-09 6.3278508e-09 3.3624323e-09 -8.095993e-10 -410.4782 0 103400 -410.4782 -410.4782 1.0121369e-09 -3.1728108e-09 -2.1657641e-09 8.3749856e-09 -410.4782 0 103500 -410.4782 -410.4782 -1.646898e-09 -2.6810806e-09 -3.5359976e-10 -1.9060136e-09 -410.4782 0 103515 -410.4782 -410.4782 -4.0874737e-09 -2.922737e-09 -1.7316968e-09 -7.6079873e-09 -410.4782 0 Loop time of 1.02105 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 = -410.478179569 -410.478199516 -410.478199516 Force two-norm initial, final = 0.0917232 7.22832e-12 Force max component initial, final = 0.0541606 6.51217e-12 Final line search alpha, max atom move = 1 6.51217e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89817 | 0.89817 | 0.89817 | 0.0 | 87.97 Neigh | 0.0036988 | 0.0036988 | 0.0036988 | 0.0 | 0.36 Comm | 0.02812 | 0.02812 | 0.02812 | 0.0 | 2.75 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.00092173 | 0.00092173 | 0.00092173 | 0.0 | 0.09 Other | | 0.08993 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22938 ave 22938 max 22938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22938 Ave neighs/atom = 197.741 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 : 103515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103515 -410.48315 -410.48315 -21.293535 58.551944 -58.861553 -63.570995 -410.48315 0 103600 -410.48317 -410.48317 1.9475578 -0.16116772 5.2816677 0.72217342 -410.48317 0 103700 -410.48317 -410.48317 0.0861982 -0.35092043 0.31984251 0.28967252 -410.48317 0 103749 -410.48317 -410.48317 -0.013665338 -0.00055263137 -0.017657194 -0.022786187 -410.48317 0 Loop time of 0.303827 on 1 procs for 234 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.483154262 -410.483174481 -410.483174481 Force two-norm initial, final = 0.0908795 2.6372e-05 Force max component initial, final = 0.054413 1.95039e-05 Final line search alpha, max atom move = 1 1.95039e-05 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26125 | 0.26125 | 0.26125 | 0.0 | 85.99 Neigh | 0.0072803 | 0.0072803 | 0.0072803 | 0.0 | 2.40 Comm | 0.0087647 | 0.0087647 | 0.0087647 | 0.0 | 2.88 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.01 Modify | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.09 Other | | 0.02621 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22938 ave 22938 max 22938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22938 Ave neighs/atom = 197.741 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103749 -410.48794 -410.48794 -19.004054 61.725468 -59.104321 -59.633308 -410.48794 0 103800 -410.48795 -410.48795 -3.8720505 -3.6605081 -4.5227129 -3.4329305 -410.48795 0 103900 -410.48795 -410.48795 -0.046786433 1.1296507 -0.16906914 -1.1009409 -410.48795 0 104000 -410.48795 -410.48795 0.083870595 0.12771558 0.039069374 0.084826833 -410.48795 0 104100 -410.48795 -410.48795 -0.010180055 -0.013911814 -0.012507989 -0.0041203613 -410.48795 0 104149 -410.48795 -410.48795 -0.0011832645 0.013656339 -0.0058875587 -0.011318574 -410.48795 0 Loop time of 0.502051 on 1 procs for 400 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.487935604 -410.487954142 -410.487954142 Force two-norm initial, final = 0.0904472 2.05308e-05 Force max component initial, final = 0.0528326 1.1688e-05 Final line search alpha, max atom move = 1 1.1688e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43878 | 0.43878 | 0.43878 | 0.0 | 87.40 Neigh | 0.0048192 | 0.0048192 | 0.0048192 | 0.0 | 0.96 Comm | 0.0139 | 0.0139 | 0.0139 | 0.0 | 2.77 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.09 Other | | 0.04402 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22926 ave 22926 max 22926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22926 Ave neighs/atom = 197.638 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 : 104149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104149 -410.49248 -410.49248 -17.36049 63.547564 -59.24491 -56.384124 -410.49248 0 104200 -410.4925 -410.4925 -0.45918399 -1.6615004 -1.5405416 1.8244901 -410.4925 0 104300 -410.4925 -410.4925 0.42198852 0.53887378 0.43326842 0.29382335 -410.4925 0 104400 -410.4925 -410.4925 -0.087154024 -0.054222196 -0.024103405 -0.18313647 -410.4925 0 104500 -410.4925 -410.4925 0.002261167 0.003809968 0.0034504834 -0.0004769502 -410.4925 0 104511 -410.4925 -410.4925 0.0024405681 0.00070629951 -0.00058232175 0.0071977267 -410.4925 0 Loop time of 0.461147 on 1 procs for 362 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.492484719 -410.492501783 -410.492501783 Force two-norm initial, final = 0.0897851 6.82564e-06 Force max component initial, final = 0.0543915 6.16075e-06 Final line search alpha, max atom move = 1 6.16075e-06 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40248 | 0.40248 | 0.40248 | 0.0 | 87.28 Neigh | 0.0042984 | 0.0042984 | 0.0042984 | 0.0 | 0.93 Comm | 0.012748 | 0.012748 | 0.012748 | 0.0 | 2.76 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.09 Other | | 0.04111 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22918 ave 22918 max 22918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22918 Ave neighs/atom = 197.569 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 : 104511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104511 -410.49677 -410.49677 -15.495274 65.472508 -59.320545 -52.637783 -410.49677 0 104600 -410.49679 -410.49679 -2.7627954 -3.9065579 -3.5705478 -0.81128045 -410.49679 0 104700 -410.49679 -410.49679 -0.049196371 0.26180674 0.28258962 -0.69198547 -410.49679 0 104800 -410.49679 -410.49679 0.018753528 0.031485784 0.032300564 -0.0075257628 -410.49679 0 104894 -410.49679 -410.49679 0.00010948086 -0.0023141579 -0.00039436048 0.0030369609 -410.49679 0 Loop time of 0.481081 on 1 procs for 383 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.496773777 -410.496789271 -410.496789271 Force two-norm initial, final = 0.0890338 4.00462e-06 Force max component initial, final = 0.0560384 2.59939e-06 Final line search alpha, max atom move = 1 2.59939e-06 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42247 | 0.42247 | 0.42247 | 0.0 | 87.82 Neigh | 0.0022385 | 0.0022385 | 0.0022385 | 0.0 | 0.47 Comm | 0.013251 | 0.013251 | 0.013251 | 0.0 | 2.75 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.10 Other | | 0.04256 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22918 ave 22918 max 22918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22918 Ave neighs/atom = 197.569 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 : 104894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104894 -410.50077 -410.50077 -13.550826 67.290975 -59.325262 -48.61819 -410.50077 0 104900 -410.50078 -410.50078 -0.16011928 0.40084891 -5.0493503 4.1681435 -410.50078 0 105000 -410.50079 -410.50079 -0.13445162 -0.37022335 -0.019101898 -0.014029618 -410.50079 0 105100 -410.50079 -410.50079 0.0044107721 0.0036005469 0.017842532 -0.0082107628 -410.50079 0 105200 -410.50079 -410.50079 -0.0030647853 -0.00067255036 -0.0059470283 -0.0025747772 -410.50079 0 105300 -410.50079 -410.50079 3.798294e-05 3.7730087e-05 3.580552e-05 4.0413215e-05 -410.50079 0 105400 -410.50079 -410.50079 -1.7205601e-08 -6.5617435e-08 -3.3196312e-08 4.7196944e-08 -410.50079 0 105479 -410.50079 -410.50079 -6.6279374e-09 -8.1044559e-09 -3.7110028e-09 -8.0683535e-09 -410.50079 0 Loop time of 0.716612 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 = -410.500772466 -410.500786346 -410.500786346 Force two-norm initial, final = 0.0882143 1.04067e-11 Force max component initial, final = 0.0575942 6.9361e-12 Final line search alpha, max atom move = 1 6.9361e-12 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6318 | 0.6318 | 0.6318 | 0.0 | 88.17 Neigh | 0.0014601 | 0.0014601 | 0.0014601 | 0.0 | 0.20 Comm | 0.019837 | 0.019837 | 0.019837 | 0.0 | 2.77 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.08 Other | | 0.06277 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22910 ave 22910 max 22910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22910 Ave neighs/atom = 197.5 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 : 105479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105479 -410.50445 -410.50445 -11.517945 68.995799 -59.250223 -44.299411 -410.50445 0 105500 -410.50446 -410.50446 -0.4567046 -0.78508389 0.064243341 -0.64927325 -410.50446 0 105600 -410.50446 -410.50446 -0.061310051 -0.096931803 -0.049935641 -0.037062709 -410.50446 0 105700 -410.50446 -410.50446 -0.047999546 0.028051827 -0.11869365 -0.053356819 -410.50446 0 105712 -410.50446 -410.50446 -0.024724387 -0.032899098 -0.033773035 -0.0075010301 -410.50446 0 Loop time of 0.279141 on 1 procs for 233 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.504450529 -410.504462792 -410.504462792 Force two-norm initial, final = 0.0873332 5.63433e-05 Force max component initial, final = 0.0590528 2.89072e-05 Final line search alpha, max atom move = 1 2.89072e-05 Iterations, force evaluations = 233 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24563 | 0.24563 | 0.24563 | 0.0 | 87.99 Neigh | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.30 Comm | 0.007762 | 0.007762 | 0.007762 | 0.0 | 2.78 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.10 Other | | 0.02455 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22710 ave 22710 max 22710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22710 Ave neighs/atom = 195.776 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 : 105712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105712 -410.50778 -410.50778 -9.4227668 70.544193 -59.126297 -39.686196 -410.50778 0 105800 -410.50779 -410.50779 -0.25727759 -0.11657695 -0.18672228 -0.46853354 -410.50779 0 105900 -410.50779 -410.50779 0.012037737 0.068132755 -0.0032118728 -0.028807671 -410.50779 0 106000 -410.50779 -410.50779 0.010646415 0.0023995641 0.035418957 -0.0058792755 -410.50779 0 106100 -410.50779 -410.50779 0.001484597 0.0028684729 -0.00044668511 0.0020320032 -410.50779 0 106200 -410.50779 -410.50779 0.00015627298 0.00015596934 0.00015332815 0.00015952144 -410.50779 0 106266 -410.50779 -410.50779 1.6746388e-06 2.3201171e-06 -3.9299116e-06 6.6337109e-06 -410.50779 0 Loop time of 0.653727 on 1 procs for 554 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.507777919 -410.507788594 -410.507788594 Force two-norm initial, final = 0.0864115 1.76802e-08 Force max component initial, final = 0.0603776 5.67776e-09 Final line search alpha, max atom move = 1 5.67776e-09 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57657 | 0.57657 | 0.57657 | 0.0 | 88.20 Neigh | 0.0017352 | 0.0017352 | 0.0017352 | 0.0 | 0.27 Comm | 0.017873 | 0.017873 | 0.017873 | 0.0 | 2.73 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.12 Other | | 0.05666 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22702 ave 22702 max 22702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22702 Ave neighs/atom = 195.707 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 : 106266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106266 -410.51072 -410.51072 -7.1907772 72.035872 -58.84882 -34.759383 -410.51072 0 106300 -410.51073 -410.51073 -0.43283078 -1.5262374 0.54590404 -0.31815901 -410.51073 0 106400 -410.51073 -410.51073 -0.083084541 -0.1495024 0.016268037 -0.11601925 -410.51073 0 106500 -410.51073 -410.51073 0.0070075405 0.012993276 -0.030104697 0.038134043 -410.51073 0 106600 -410.51073 -410.51073 0.031047183 0.030924702 0.018480249 0.043736598 -410.51073 0 106700 -410.51073 -410.51073 -0.0001204241 -0.0006908975 -0.0018439832 0.0021736084 -410.51073 0 106800 -410.51073 -410.51073 6.5523206e-06 -5.2226949e-05 8.2283611e-05 -1.03997e-05 -410.51073 0 106900 -410.51073 -410.51073 -1.1123754e-07 -5.5681856e-08 -7.4544882e-07 4.6741806e-07 -410.51073 0 107000 -410.51073 -410.51073 -4.8863187e-08 -2.8892959e-08 1.1113197e-08 -1.288098e-07 -410.51073 0 107033 -410.51073 -410.51073 -7.8964984e-09 -7.6374333e-09 -5.6914487e-09 -1.0360613e-08 -410.51073 0 Loop time of 0.979017 on 1 procs for 767 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.51072494 -410.510734098 -410.510734098 Force two-norm initial, final = 0.0854824 1.23793e-11 Force max component initial, final = 0.0616539 8.86753e-12 Final line search alpha, max atom move = 1 8.86753e-12 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86006 | 0.86006 | 0.86006 | 0.0 | 87.85 Neigh | 0.0027351 | 0.0027351 | 0.0027351 | 0.0 | 0.28 Comm | 0.027027 | 0.027027 | 0.027027 | 0.0 | 2.76 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.03 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.09 Other | | 0.08802 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22702 ave 22702 max 22702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22702 Ave neighs/atom = 195.707 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 : 107033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107033 -410.51326 -410.51326 -4.8962922 73.37046 -58.515631 -29.543706 -410.51326 0 107100 -410.51327 -410.51327 -0.59736315 -0.72738685 -1.9507839 0.88608131 -410.51327 0 107200 -410.51327 -410.51327 0.048529578 -0.031637491 0.1315446 0.045681622 -410.51327 0 107300 -410.51327 -410.51327 0.01888572 0.015986692 -0.015655707 0.056326174 -410.51327 0 107400 -410.51327 -410.51327 0.0012613411 -0.0012680567 0.0050397261 1.2353977e-05 -410.51327 0 107500 -410.51327 -410.51327 -0.0014424597 -0.0011385315 -0.0017774437 -0.001411404 -410.51327 0 107600 -410.51327 -410.51327 2.2669651e-06 8.8712307e-07 3.3104779e-06 2.6032942e-06 -410.51327 0 107663 -410.51327 -410.51327 -2.7167809e-06 -2.2900226e-06 -2.682708e-06 -3.177612e-06 -410.51327 0 Loop time of 0.779681 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 = -410.513262445 -410.513270199 -410.513270199 Force two-norm initial, final = 0.0845816 4.07137e-09 Force max component initial, final = 0.0627958 2.71967e-09 Final line search alpha, max atom move = 1 2.71967e-09 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68534 | 0.68534 | 0.68534 | 0.0 | 87.90 Neigh | 0.002733 | 0.002733 | 0.002733 | 0.0 | 0.35 Comm | 0.021411 | 0.021411 | 0.021411 | 0.0 | 2.75 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.09 Other | | 0.06937 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22694 ave 22694 max 22694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22694 Ave neighs/atom = 195.638 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107663 -410.51536 -410.51536 -2.5152149 74.58002 -58.090496 -24.035169 -410.51536 0 107700 -410.51537 -410.51537 0.34583125 -0.091113036 -0.2110445 1.3396513 -410.51537 0 107800 -410.51537 -410.51537 -0.010826668 -0.25887161 0.1513872 0.075004411 -410.51537 0 107900 -410.51537 -410.51537 0.029430078 0.023256678 0.020802697 0.044230859 -410.51537 0 108000 -410.51537 -410.51537 0.00058754543 0.0027299513 0.0018544197 -0.0028217347 -410.51537 0 108084 -410.51537 -410.51537 -5.7110789e-05 -0.00013438726 -2.2685787e-05 -1.4259325e-05 -410.51537 0 Loop time of 0.498777 on 1 procs for 421 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.515362023 -410.515368527 -410.515368527 Force two-norm initial, final = 0.08375 2.07933e-07 Force max component initial, final = 0.0638308 1.15011e-07 Final line search alpha, max atom move = 1 1.15011e-07 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4382 | 0.4382 | 0.4382 | 0.0 | 87.86 Neigh | 0.0021777 | 0.0021777 | 0.0021777 | 0.0 | 0.44 Comm | 0.014054 | 0.014054 | 0.014054 | 0.0 | 2.82 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.08 Other | | 0.04383 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22686 ave 22686 max 22686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22686 Ave neighs/atom = 195.569 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 : 108084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108084 -410.517 -410.517 -3.8166953 65.616839 -57.570762 -19.496163 -410.517 0 108100 -410.51701 -410.51701 -1.3948775 -2.5955708 -0.051350806 -1.537711 -410.51701 0 108200 -410.51701 -410.51701 -0.44654123 0.071279311 -0.53475617 -0.87614682 -410.51701 0 108300 -410.51701 -410.51701 -0.0098693847 0.38899457 -0.10028185 -0.31832088 -410.51701 0 108400 -410.51701 -410.51701 0.16151044 0.1242894 0.32299852 0.037243397 -410.51701 0 108500 -410.51701 -410.51701 0.0086546139 -0.029657341 0.023205951 0.032415231 -410.51701 0 108600 -410.51701 -410.51701 0.011972418 0.028950723 0.021168551 -0.014202018 -410.51701 0 108700 -410.51701 -410.51701 0.060452412 0.10149429 0.0029305636 0.076932386 -410.51701 0 108800 -410.51701 -410.51701 0.00091874598 0.0034511791 0.0041429562 -0.0048378973 -410.51701 0 108900 -410.51701 -410.51701 8.0075454e-05 0.00022814491 0.00011298759 -0.00010090614 -410.51701 0 108951 -410.51701 -410.51701 -4.3080153e-06 -9.5231792e-06 -2.4770334e-05 2.1369467e-05 -410.51701 0 Loop time of 1.0601 on 1 procs for 867 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.517002449 -410.5170075 -410.5170075 Force two-norm initial, final = 0.0767535 2.9575e-08 Force max component initial, final = 0.0561594 2.12012e-08 Final line search alpha, max atom move = 1 2.12012e-08 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93366 | 0.93366 | 0.93366 | 0.0 | 88.07 Neigh | 0.0017872 | 0.0017872 | 0.0017872 | 0.0 | 0.17 Comm | 0.029475 | 0.029475 | 0.029475 | 0.0 | 2.78 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.02 Modify | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 0.09 Other | | 0.09395 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22662 ave 22662 max 22662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22662 Ave neighs/atom = 195.362 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 : 108951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108951 -410.51818 -410.51818 -2.0695676 64.447874 -56.961464 -13.695112 -410.51818 0 109000 -410.51818 -410.51818 0.0080731286 0.32993158 -0.63227504 0.32656285 -410.51818 0 109100 -410.51818 -410.51818 -0.1183853 -0.32072811 -0.060150269 0.025722481 -410.51818 0 109200 -410.51818 -410.51818 -0.00040916856 -0.0005261849 -0.00031383499 -0.00038748578 -410.51818 0 109300 -410.51818 -410.51818 -0.0014032129 -0.0020778712 -0.0016334883 -0.00049827909 -410.51818 0 109400 -410.51818 -410.51818 -2.0698582e-06 -1.9381986e-06 -2.1649681e-06 -2.1064079e-06 -410.51818 0 109500 -410.51818 -410.51818 1.6625216e-09 6.9743403e-10 8.1546651e-09 -3.8645345e-09 -410.51818 0 109600 -410.51818 -410.51818 1.0534826e-09 7.2443425e-09 -2.5399062e-10 -3.8299042e-09 -410.51818 0 109640 -410.51818 -410.51818 1.7145165e-10 3.7081929e-10 6.3016071e-10 -4.8662503e-10 -410.51818 0 Loop time of 0.840541 on 1 procs for 689 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.51818018 -410.518184276 -410.518184276 Force two-norm initial, final = 0.0746663 1.27851e-12 Force max component initial, final = 0.0551588 5.3936e-13 Final line search alpha, max atom move = 1 5.3936e-13 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74068 | 0.74068 | 0.74068 | 0.0 | 88.12 Neigh | 0.0013177 | 0.0013177 | 0.0013177 | 0.0 | 0.16 Comm | 0.02309 | 0.02309 | 0.02309 | 0.0 | 2.75 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.09 Other | | 0.07454 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22654 ave 22654 max 22654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22654 Ave neighs/atom = 195.293 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 : 109640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109640 -410.51886 -410.51886 0.85130513 65.999462 -56.190356 -7.2551901 -410.51886 0 109700 -410.51887 -410.51887 0.59999715 1.4334976 0.31616374 0.050330134 -410.51887 0 109800 -410.51887 -410.51887 0.14577681 0.19078925 0.30100192 -0.054460754 -410.51887 0 109900 -410.51887 -410.51887 -0.0094762775 0.042534357 0.039616422 -0.11057961 -410.51887 0 110000 -410.51887 -410.51887 0.18173395 -0.032603074 0.11267397 0.46513096 -410.51887 0 110100 -410.51887 -410.51887 0.00074418204 0.0018842759 0.00044178013 -9.3509913e-05 -410.51887 0 110200 -410.51887 -410.51887 7.5785021e-05 -0.00013016197 5.7744325e-05 0.00029977271 -410.51887 0 110300 -410.51887 -410.51887 1.2890326e-05 5.1855229e-05 -2.1119486e-05 7.9352351e-06 -410.51887 0 110400 -410.51887 -410.51887 6.569152e-08 4.4429199e-07 2.8671602e-07 -5.3393345e-07 -410.51887 0 110500 -410.51887 -410.51887 1.4573154e-09 -1.8426821e-08 1.6855167e-08 5.9436003e-09 -410.51887 0 110525 -410.51887 -410.51887 -3.7942831e-09 -1.2085118e-08 -8.2887918e-09 8.9910609e-09 -410.51887 0 Loop time of 1.07809 on 1 procs for 885 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.518862769 -410.518866341 -410.518866341 Force two-norm initial, final = 0.0745138 1.52911e-11 Force max component initial, final = 0.0564866 1.03427e-11 Final line search alpha, max atom move = 1 1.03427e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95072 | 0.95072 | 0.95072 | 0.0 | 88.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02995 | 0.02995 | 0.02995 | 0.0 | 2.78 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.02 Modify | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.09 Other | | 0.09623 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22650 ave 22650 max 22650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22650 Ave neighs/atom = 195.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110525 -410.51902 -410.51902 2.2860784 64.897547 -56.96426 -1.0750517 -410.51902 0 110600 -410.51903 -410.51903 -0.39424064 -0.72429856 0.42308009 -0.88150344 -410.51903 0 110700 -410.51903 -410.51903 0.017893495 0.044848313 -0.0053927629 0.014224933 -410.51903 0 110800 -410.51903 -410.51903 0.050219036 0.017341684 0.12164781 0.011667612 -410.51903 0 110900 -410.51903 -410.51903 -6.5812034e-05 -0.00015415681 0.00011636902 -0.00015964831 -410.51903 0 110940 -410.51903 -410.51903 9.1427663e-05 0.0023358378 -0.0026337372 0.00057218236 -410.51903 0 Loop time of 0.516838 on 1 procs for 415 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.519024486 -410.519027854 -410.519027854 Force two-norm initial, final = 0.0739618 3.06365e-06 Force max component initial, final = 0.0555436 2.25425e-06 Final line search alpha, max atom move = 1 2.25425e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45495 | 0.45495 | 0.45495 | 0.0 | 88.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014374 | 0.014374 | 0.014374 | 0.0 | 2.78 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.09 Other | | 0.04697 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22650 ave 22650 max 22650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22650 Ave neighs/atom = 195.259 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:02:17 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.615 3.615 3.615 Created orthogonal box = (0 0 0) to (4.42745 2.55619 121.053) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.90327 5.11238 6.26137 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 2 1 29 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.384 | 4.384 | 4.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -409.52669 -409.52669 3094.9077 -1505.1544 -1505.1544 12295.032 -409.52669 0 100 -410.11607 -410.11607 -5.1694967 11.28153 -68.152582 41.362562 -410.11607 0 200 -410.12097 -410.12097 29.213605 14.342781 47.761485 25.53655 -410.12097 0 300 -410.1211 -410.1211 -0.17002115 -3.3884878 6.2045542 -3.3261298 -410.1211 0 400 -410.24201 -410.24201 -625.97285 -651.15354 -1254.3574 27.592397 -410.24201 0 500 -410.50859 -410.50859 140.16397 129.88132 121.67853 168.93207 -410.50859 0 600 -410.55814 -410.55814 -49.562919 312.17715 -456.14316 -4.7227468 -410.55814 0 700 -410.56546 -410.56546 4.656516 -33.849969 153.29342 -105.4739 -410.56546 0 800 -410.57034 -410.57034 64.633128 90.160995 105.46536 -1.7269711 -410.57034 0 900 -410.57605 -410.57605 256.65374 345.2417 345.33101 79.388528 -410.57605 0 1000 -410.58299 -410.58299 302.36187 355.84139 425.20741 126.03681 -410.58299 0 1100 -410.58558 -410.58558 -31.895544 -24.180382 -44.486042 -27.020207 -410.58558 0 1200 -410.58759 -410.58759 -56.008391 50.971132 2.03086 -221.02716 -410.58759 0 1300 -410.58847 -410.58847 -6.5897065 -36.980948 -27.138017 44.349846 -410.58847 0 1400 -410.5886 -410.5886 -57.419305 -44.530168 -52.324593 -75.403154 -410.5886 0 1500 -410.58898 -410.58898 -2.5643595 -3.6189672 -1.3073187 -2.7667927 -410.58898 0 1600 -410.58911 -410.58911 -3.8700396 8.9732886 14.278502 -34.86191 -410.58911 0 1700 -410.58931 -410.58931 67.54989 53.44382 113.00337 36.202482 -410.58931 0 1800 -410.58933 -410.58933 6.1146572 4.5126945 5.5153848 8.3158924 -410.58933 0 1900 -410.58933 -410.58933 2.7180559 0.54119263 2.2164716 5.3965035 -410.58933 0 2000 -410.58933 -410.58933 1.6988627 0.67392672 1.4772588 2.9454027 -410.58933 0 2100 -410.58934 -410.58934 1.7538082 0.66511716 1.564416 3.0318915 -410.58934 0 2200 -410.58934 -410.58934 2.1761183 0.19750773 1.9325262 4.3983208 -410.58934 0 2300 -410.58934 -410.58934 4.5288049 0.27621152 3.9626117 9.3475914 -410.58934 0 2400 -410.58934 -410.58934 -1.8535927 -4.6488969 -2.1986935 1.2868125 -410.58934 0 2500 -410.58934 -410.58934 0.00032253529 0.33169862 0.19320913 -0.52394014 -410.58934 0 2600 -410.58934 -410.58934 -1.8255668 -2.2417559 -1.8173783 -1.4175661 -410.58934 0 2700 -410.58934 -410.58934 -0.049537354 -0.0015105211 -0.040329241 -0.1067723 -410.58934 0 2800 -410.58934 -410.58934 -0.85222352 -0.52665113 -1.1611904 -0.86882909 -410.58934 0 2900 -410.58934 -410.58934 -0.003114764 0.030765708 -0.0054127638 -0.034697236 -410.58934 0 3000 -410.58934 -410.58934 0.68438069 1.3319198 0.371852 0.34937025 -410.58934 0 3100 -410.58934 -410.58934 -0.031499904 0.0089688035 -0.037731752 -0.065736764 -410.58934 0 3200 -410.58934 -410.58934 -0.12322428 -0.048081306 -0.2540358 -0.067555736 -410.58934 0 3300 -410.58934 -410.58934 0.089409881 0.083387103 0.07562403 0.10921851 -410.58934 0 3400 -410.58934 -410.58934 0.0048897409 0.013502235 0.0043152388 -0.0031482511 -410.58934 0 3500 -410.58934 -410.58934 -0.0039803099 -0.0064757054 -0.0029943538 -0.0024708704 -410.58934 0 3600 -410.58934 -410.58934 0.015216298 0.0099449583 -0.02391927 0.059623207 -410.58934 0 3700 -410.58934 -410.58934 0.014380819 0.02446938 -0.0040801778 0.022753255 -410.58934 0 3800 -410.58934 -410.58934 -0.026421192 -0.0065841051 -0.040635319 -0.032044151 -410.58934 0 3801 -410.58934 -410.58934 0.0060132812 0.0240046 -0.0037616028 -0.0022031536 -410.58934 0 Loop time of 5.50933 on 1 procs for 3801 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.526686171 -410.589342104 -410.589342104 Force two-norm initial, final = 11.7686 2.14595e-05 Force max component initial, final = 10.5134 2.05854e-05 Final line search alpha, max atom move = 1 2.05854e-05 Iterations, force evaluations = 3801 7600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0083 | 4.0083 | 4.0083 | 0.0 | 72.76 Neigh | 0.87578 | 0.87578 | 0.87578 | 0.0 | 15.90 Comm | 0.1927 | 0.1927 | 0.1927 | 0.0 | 3.50 Output | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4316 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22498 ave 22498 max 22498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22498 Ave neighs/atom = 193.948 Neighbor list builds = 1576 Dangerous builds = 1159 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3801 -409.55265 -409.55265 2851.0603 1776.6243 -4688.7644 11465.321 -409.55265 0 3900 -410.328 -410.328 -18.240283 279.05558 369.00702 -702.78344 -410.328 0 4000 -410.48379 -410.48379 -1386.4315 -1641.9365 -2200.296 -317.06201 -410.48379 0 4100 -410.57584 -410.57584 200.68851 363.10955 47.703195 191.25277 -410.57584 0 4200 -410.57925 -410.57925 -3.4151851 44.869009 11.860357 -66.974921 -410.57925 0 4300 -410.58114 -410.58114 83.466482 160.67187 77.804039 11.923534 -410.58114 0 4400 -410.58156 -410.58156 56.645719 48.973494 65.007501 55.956162 -410.58156 0 4500 -410.58169 -410.58169 -8.3004602 -0.50881957 4.1674523 -28.560013 -410.58169 0 4600 -410.58217 -410.58217 1.2850539 -33.160839 -13.206092 50.222093 -410.58217 0 4700 -410.58223 -410.58223 7.794956 14.746612 21.773216 -13.13496 -410.58223 0 4800 -410.58225 -410.58225 2.0174776 2.9280464 2.0728736 1.0515128 -410.58225 0 4900 -410.58225 -410.58225 2.7087064 0.42775913 7.2073871 0.49097292 -410.58225 0 5000 -410.58225 -410.58225 -0.43005771 -0.51471257 1.7898229 -2.5652834 -410.58225 0 5100 -410.58225 -410.58225 -0.34252199 -1.2937406 -1.8609029 2.1270775 -410.58225 0 5200 -410.58225 -410.58225 0.71279152 -0.9688154 -1.1744816 4.2816715 -410.58225 0 5300 -410.58225 -410.58225 0.092816961 0.18907569 0.049844209 0.039530985 -410.58225 0 5400 -410.58225 -410.58225 0.12558489 -0.058895784 0.42623775 0.0094126992 -410.58225 0 5500 -410.58225 -410.58225 -0.23589944 -0.20025163 -0.15742331 -0.35002337 -410.58225 0 5600 -410.58225 -410.58225 0.018279558 -0.045156063 0.032633015 0.067361722 -410.58225 0 5700 -410.58225 -410.58225 -0.09838083 0.090372073 -0.12590486 -0.2596097 -410.58225 0 5800 -410.58225 -410.58225 -0.17364619 -0.26144184 -0.10935274 -0.150144 -410.58225 0 5900 -410.58225 -410.58225 -0.044814979 0.026477854 -0.14305648 -0.017866314 -410.58225 0 6000 -410.58225 -410.58225 -0.018766229 0.004035211 -0.01869002 -0.041643878 -410.58225 0 6100 -410.58225 -410.58225 -0.001320217 0.0022713149 0.00075609513 -0.0069880609 -410.58225 0 6115 -410.58225 -410.58225 0.00054439781 0.00013435176 0.00038087332 0.0011179683 -410.58225 0 Loop time of 3.09293 on 1 procs for 2314 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.552653374 -410.582254728 -410.582254728 Force two-norm initial, final = 11.6387 2.46455e-06 Force max component initial, final = 9.80695 9.56224e-07 Final line search alpha, max atom move = 1 9.56224e-07 Iterations, force evaluations = 2314 4622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4091 | 2.4091 | 2.4091 | 0.0 | 77.89 Neigh | 0.33397 | 0.33397 | 0.33397 | 0.0 | 10.80 Comm | 0.099792 | 0.099792 | 0.099792 | 0.0 | 3.23 Output | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2495 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22612 ave 22612 max 22612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22612 Ave neighs/atom = 194.931 Neighbor list builds = 591 Dangerous builds = 341 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6115 -410.32607 -410.32607 1222.4524 -2065.5641 2633.8805 3099.0408 -410.32607 0 6200 -410.36016 -410.36016 122.78401 164.24698 110.95833 93.146708 -410.36016 0 6300 -410.3606 -410.3606 -31.500635 -39.595749 -41.053265 -13.852892 -410.3606 0 6400 -410.36062 -410.36062 -11.178939 -16.580908 -15.249032 -1.7068782 -410.36062 0 6500 -410.36064 -410.36064 -3.3601476 -2.7233651 0.42585692 -7.7829346 -410.36064 0 6600 -410.36065 -410.36065 1.348833 5.1116915 -2.0675337 1.0023412 -410.36065 0 6700 -410.36065 -410.36065 0.022238445 0.01920437 -0.010208675 0.057719639 -410.36065 0 6800 -410.36065 -410.36065 0.025569074 0.04931227 0.011219626 0.016175325 -410.36065 0 6900 -410.36065 -410.36065 0.00040942683 0.00032060003 0.00014598419 0.00076169628 -410.36065 0 7000 -410.36065 -410.36065 -5.0848177e-06 -2.9885063e-05 1.4005749e-05 6.2486053e-07 -410.36065 0 7100 -410.36065 -410.36065 -2.084942e-06 -2.6298861e-06 -2.3369403e-07 -3.3912459e-06 -410.36065 0 7200 -410.36065 -410.36065 1.1737043e-09 -9.5546332e-09 9.492356e-09 3.58339e-09 -410.36065 0 7300 -410.36065 -410.36065 1.3283956e-09 -2.8377605e-09 2.6467593e-09 4.1761879e-09 -410.36065 0 7400 -410.36065 -410.36065 -6.1724531e-10 -2.6635997e-09 -1.7650844e-09 2.5769482e-09 -410.36065 0 7483 -410.36065 -410.36065 2.7641221e-09 5.2423215e-09 2.5565315e-09 4.9351323e-10 -410.36065 0 Loop time of 1.97188 on 1 procs for 1368 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.32607113 -410.360645583 -410.360645583 Force two-norm initial, final = 3.9644 5.39316e-12 Force max component initial, final = 2.65092 4.49608e-12 Final line search alpha, max atom move = 1 4.49608e-12 Iterations, force evaluations = 1368 2736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4844 | 1.4844 | 1.4844 | 0.0 | 75.28 Neigh | 0.27261 | 0.27261 | 0.27261 | 0.0 | 13.82 Comm | 0.064896 | 0.064896 | 0.064896 | 0.0 | 3.29 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.01 Modify | 0.0016103 | 0.0016103 | 0.0016103 | 0.0 | 0.08 Other | | 0.1481 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22877 ave 22877 max 22877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22877 Ave neighs/atom = 197.216 Neighbor list builds = 486 Dangerous builds = 390 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7483 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7483 -410.36054 -410.36054 10.728724 12.014119 6.1644471 14.007606 -410.36054 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22877 ave 22877 max 22877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22877 Ave neighs/atom = 197.216 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 : 7483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7483 -410.36054 -410.36054 10.728724 12.014119 6.1644471 14.007606 -410.36054 0 7500 -410.36054 -410.36054 -0.17683168 -0.31360947 -0.20940787 -0.0074776924 -410.36054 0 7600 -410.36054 -410.36054 0.019112511 0.015543766 0.007866827 0.03392694 -410.36054 0 7700 -410.36054 -410.36054 0.022296545 0.02723834 0.018851399 0.020799896 -410.36054 0 7800 -410.36054 -410.36054 -0.0003292466 0.00025630391 0.0011729848 -0.0024170285 -410.36054 0 7900 -410.36054 -410.36054 0.00011577907 0.00011822144 0.00014100976 8.8106017e-05 -410.36054 0 8000 -410.36054 -410.36054 8.4117405e-07 1.4898113e-05 3.4840292e-05 -4.7214883e-05 -410.36054 0 8100 -410.36054 -410.36054 -4.7228879e-10 5.217719e-09 -1.3293656e-08 6.6590709e-09 -410.36054 0 8200 -410.36054 -410.36054 3.1645605e-09 -3.0712154e-09 1.141213e-09 1.1423684e-08 -410.36054 0 8300 -410.36054 -410.36054 6.0059263e-09 4.5977488e-09 -4.5782094e-09 1.799824e-08 -410.36054 0 8342 -410.36054 -410.36054 2.8566364e-09 2.0012559e-09 1.7716197e-09 4.7970336e-09 -410.36054 0 Loop time of 1.05115 on 1 procs for 859 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.360536731 -410.360537102 -410.360537102 Force two-norm initial, final = 0.0167185 4.96383e-12 Force max component initial, final = 0.0119919 4.10674e-12 Final line search alpha, max atom move = 1 4.10674e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92955 | 0.92955 | 0.92955 | 0.0 | 88.43 Neigh | 0.001092 | 0.001092 | 0.001092 | 0.0 | 0.10 Comm | 0.02851 | 0.02851 | 0.02851 | 0.0 | 2.71 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.02 Modify | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.09 Other | | 0.09081 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22877 ave 22877 max 22877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22877 Ave neighs/atom = 197.216 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8342 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8342 -410.36051 -410.36051 11.858761 14.585571 7.1169482 13.873765 -410.36051 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22877 ave 22877 max 22877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22877 Ave neighs/atom = 197.216 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 : 8342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8342 -410.36051 -410.36051 11.858761 14.585571 7.1169482 13.873765 -410.36051 0 8400 -410.36052 -410.36052 0.32007246 -0.11783549 0.83033527 0.24771761 -410.36052 0 8500 -410.36052 -410.36052 0.0051096709 0.0031027103 0.006813938 0.0054123644 -410.36052 0 8526 -410.36052 -410.36052 0.0059005128 -0.0092112111 0.022299711 0.0046130388 -410.36052 0 Loop time of 0.223907 on 1 procs for 184 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.360514943 -410.360515312 -410.360515312 Force two-norm initial, final = 0.0183305 2.16045e-05 Force max component initial, final = 0.0124868 1.90911e-05 Final line search alpha, max atom move = 1 1.90911e-05 Iterations, force evaluations = 184 368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19668 | 0.19668 | 0.19668 | 0.0 | 87.84 Neigh | 0.0013452 | 0.0013452 | 0.0013452 | 0.0 | 0.60 Comm | 0.0062079 | 0.0062079 | 0.0062079 | 0.0 | 2.77 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.02 Modify | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.08 Other | | 0.01945 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22877 ave 22877 max 22877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22877 Ave neighs/atom = 197.216 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8526 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8526 -410.36059 -410.36059 13.305797 17.629143 8.4333238 13.854924 -410.36059 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22877 ave 22877 max 22877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22877 Ave neighs/atom = 197.216 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 : 8526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8526 -410.36059 -410.36059 13.305797 17.629143 8.4333238 13.854924 -410.36059 0 8600 -410.36059 -410.36059 -0.20988912 -0.48040337 0.0755929 -0.22485689 -410.36059 0 8603 -410.36059 -410.36059 0.023949552 0.0036132826 0.0062408402 0.061994533 -410.36059 0 Loop time of 0.0974431 on 1 procs for 77 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 = -410.36058623 -410.360586603 -410.360586603 Force two-norm initial, final = 0.0205513 9.72554e-05 Force max component initial, final = 0.0150925 5.30746e-05 Final line search alpha, max atom move = 1 5.30746e-05 Iterations, force evaluations = 77 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08639 | 0.08639 | 0.08639 | 0.0 | 88.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025873 | 0.0025873 | 0.0025873 | 0.0 | 2.66 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.02 Modify | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.08 Other | | 0.008363 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22877 ave 22877 max 22877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22877 Ave neighs/atom = 197.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8603 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8603 -410.36054 -410.36054 -6.6480271 -8.9548283 -4.182084 -6.807169 -410.36054 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: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22877 ave 22877 max 22877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22877 Ave neighs/atom = 197.216 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 : 8603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8603 -410.36054 -410.36054 -6.6480271 -8.9548283 -4.182084 -6.807169 -410.36054 0 8700 -410.36054 -410.36054 0.016627149 0.010559746 0.053498855 -0.014177153 -410.36054 0 8800 -410.36054 -410.36054 0.00051477588 0.0013908697 0.00026429544 -0.00011083754 -410.36054 0 8900 -410.36054 -410.36054 7.595003e-06 7.4014811e-06 1.3534476e-05 1.8490521e-06 -410.36054 0 Loop time of 0.372878 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 = -410.360539196 -410.360539314 -410.360539314 Force two-norm initial, final = 0.0102965 1.49218e-08 Force max component initial, final = 0.0076664 1.15871e-08 Final line search alpha, max atom move = 1 1.15871e-08 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32988 | 0.32988 | 0.32988 | 0.0 | 88.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010151 | 0.010151 | 0.010151 | 0.0 | 2.72 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.01 Modify | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.09 Other | | 0.03248 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22877 ave 22877 max 22877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22877 Ave neighs/atom = 197.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8900 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8900 -410.36052 -410.36052 -6.6316355 -8.6830831 -4.224825 -6.9869985 -410.36052 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22877 ave 22877 max 22877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22877 Ave neighs/atom = 197.216 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 : 8900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8900 -410.36052 -410.36052 -6.6316355 -8.6830831 -4.224825 -6.9869985 -410.36052 0 9000 -410.36052 -410.36052 -0.030241091 -0.040886955 -0.054323016 0.0044866998 -410.36052 0 9100 -410.36052 -410.36052 -0.0064655202 -0.0095948136 -0.0028291597 -0.0069725872 -410.36052 0 9200 -410.36052 -410.36052 -0.00037470287 -0.00069188048 0.00025243666 -0.0006846648 -410.36052 0 9300 -410.36052 -410.36052 0.00016098258 -0.00011664615 0.00048100584 0.00011858805 -410.36052 0 9307 -410.36052 -410.36052 3.8235586e-05 0.00021778275 9.9565981e-05 -0.00020264197 -410.36052 0 Loop time of 0.498811 on 1 procs for 407 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.360515216 -410.360515312 -410.360515312 Force two-norm initial, final = 0.010226 2.69235e-07 Force max component initial, final = 0.00743372 1.86447e-07 Final line search alpha, max atom move = 1 1.86447e-07 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44061 | 0.44061 | 0.44061 | 0.0 | 88.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013511 | 0.013511 | 0.013511 | 0.0 | 2.71 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.10 Other | | 0.04407 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22877 ave 22877 max 22877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22877 Ave neighs/atom = 197.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9307 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9307 -410.36051 -410.36051 -6.5922102 -8.4085456 -4.26207 -7.1060151 -410.36051 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22877 ave 22877 max 22877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22877 Ave neighs/atom = 197.216 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 : 9307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9307 -410.36051 -410.36051 -6.5922102 -8.4085456 -4.26207 -7.1060151 -410.36051 0 9400 -410.36051 -410.36051 -0.11836178 -0.084580404 -0.18799152 -0.082513412 -410.36051 0 9500 -410.36051 -410.36051 -0.036393007 -0.020531194 -0.042936224 -0.045711604 -410.36051 0 9505 -410.36051 -410.36051 0.036588254 0.035772586 0.032689053 0.041303123 -410.36051 0 Loop time of 0.267041 on 1 procs for 198 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.360514503 -410.360514602 -410.360514602 Force two-norm initial, final = 0.0101297 5.56313e-05 Force max component initial, final = 0.00719865 3.53599e-05 Final line search alpha, max atom move = 1 3.53599e-05 Iterations, force evaluations = 198 396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23558 | 0.23558 | 0.23558 | 0.0 | 88.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072649 | 0.0072649 | 0.0072649 | 0.0 | 2.72 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.09 Other | | 0.02392 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22877 ave 22877 max 22877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22877 Ave neighs/atom = 197.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9505 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9505 -410.36054 -410.36054 -5.3267187 -6.2865368 -2.9289448 -6.7646744 -410.36054 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22877 ave 22877 max 22877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22877 Ave neighs/atom = 197.216 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 : 9505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9505 -410.36054 -410.36054 -5.3267187 -6.2865368 -2.9289448 -6.7646744 -410.36054 0 9600 -410.36054 -410.36054 0.013243556 0.028796281 0.0056923886 0.005241998 -410.36054 0 9700 -410.36054 -410.36054 0.0053168451 0.0099824996 -0.0035724706 0.0095405062 -410.36054 0 9800 -410.36054 -410.36054 0.00039251373 -7.4192842e-05 0.00069400286 0.00055773117 -410.36054 0 9900 -410.36054 -410.36054 -9.7051088e-08 -2.4091156e-07 8.2552835e-08 -1.3279454e-07 -410.36054 0 10000 -410.36054 -410.36054 1.5107041e-08 2.5850894e-08 -9.0146749e-09 2.8484906e-08 -410.36054 0 10074 -410.36054 -410.36054 2.7861354e-09 2.930979e-09 2.2293207e-09 3.1981067e-09 -410.36054 0 Loop time of 0.688978 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 = -410.360537012 -410.360537101 -410.360537101 Force two-norm initial, final = 0.00832386 4.97798e-12 Force max component initial, final = 0.00579128 2.73792e-12 Final line search alpha, max atom move = 1 2.73792e-12 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60962 | 0.60962 | 0.60962 | 0.0 | 88.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01878 | 0.01878 | 0.01878 | 0.0 | 2.73 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.09 Other | | 0.05986 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22877 ave 22877 max 22877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22877 Ave neighs/atom = 197.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10074 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10074 -410.36052 -410.36052 1.9743296 2.0571511 0.69582439 3.1700133 -410.36052 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22877 ave 22877 max 22877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22877 Ave neighs/atom = 197.216 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 : 10074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10074 -410.36052 -410.36052 1.9743296 2.0571511 0.69582439 3.1700133 -410.36052 0 10100 -410.36052 -410.36052 0.035450064 0.11993479 0.039492715 -0.05307731 -410.36052 0 10200 -410.36052 -410.36052 0.030651299 0.033154813 0.043218252 0.015580831 -410.36052 0 10300 -410.36052 -410.36052 -0.0062306935 0.0017251618 -0.0045462748 -0.015870968 -410.36052 0 10400 -410.36052 -410.36052 0.010665471 0.0112945 0.0088956653 0.011806246 -410.36052 0 10450 -410.36052 -410.36052 0.0007919981 0.0003401808 0.00075033092 0.0012854826 -410.36052 0 Loop time of 0.416975 on 1 procs for 376 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.360522963 -410.360522983 -410.360522983 Force two-norm initial, final = 0.00331092 1.33794e-06 Force max component initial, final = 0.00271386 1.10051e-06 Final line search alpha, max atom move = 1 1.10051e-06 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37022 | 0.37022 | 0.37022 | 0.0 | 88.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011182 | 0.011182 | 0.011182 | 0.0 | 2.68 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.09 Other | | 0.03508 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22877 ave 22877 max 22877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22877 Ave neighs/atom = 197.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10450 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10450 -410.36051 -410.36051 3.2961093 4.1233104 2.1617365 3.6032811 -410.36051 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: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22877 ave 22877 max 22877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22877 Ave neighs/atom = 197.216 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 : 10450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10450 -410.36051 -410.36051 3.2961093 4.1233104 2.1617365 3.6032811 -410.36051 0 10500 -410.36051 -410.36051 0.066138647 -0.087973567 0.13472303 0.15166648 -410.36051 0 10538 -410.36051 -410.36051 0.0034661085 -0.0029295667 -0.0031498301 0.016477722 -410.36051 0 Loop time of 0.104886 on 1 procs for 88 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.360514577 -410.360514602 -410.360514602 Force two-norm initial, final = 0.00505201 2.64303e-05 Force max component initial, final = 0.00352998 1.41067e-05 Final line search alpha, max atom move = 1 1.41067e-05 Iterations, force evaluations = 88 176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09297 | 0.09297 | 0.09297 | 0.0 | 88.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027945 | 0.0027945 | 0.0027945 | 0.0 | 2.66 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.02 Modify | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.10 Other | | 0.008996 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22877 ave 22877 max 22877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22877 Ave neighs/atom = 197.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10538 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10538 -410.36051 -410.36051 3.294412 4.16703 2.1325676 3.5836383 -410.36051 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22877 ave 22877 max 22877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22877 Ave neighs/atom = 197.216 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 : 10538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10538 -410.36051 -410.36051 3.294412 4.16703 2.1325676 3.5836383 -410.36051 0 10600 -410.36051 -410.36051 -0.1028903 -0.061022322 -0.12903223 -0.11861634 -410.36051 0 10700 -410.36051 -410.36051 -0.00049361015 -0.0049127883 0.00029616018 0.0031357977 -410.36051 0 10800 -410.36051 -410.36051 -0.00012093745 -0.00013812957 -0.00010631376 -0.000118369 -410.36051 0 10891 -410.36051 -410.36051 -6.099965e-07 -2.0340658e-05 -3.5475252e-06 2.2058194e-05 -410.36051 0 Loop time of 0.41531 on 1 procs for 353 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.360512021 -410.360512046 -410.360512046 Force two-norm initial, final = 0.00505853 2.60145e-08 Force max component initial, final = 0.00356742 1.88842e-08 Final line search alpha, max atom move = 1 1.88842e-08 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36853 | 0.36853 | 0.36853 | 0.0 | 88.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011026 | 0.011026 | 0.011026 | 0.0 | 2.65 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.01 Modify | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.09 Other | | 0.03532 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22877 ave 22877 max 22877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22877 Ave neighs/atom = 197.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10891 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10891 -410.36052 -410.36052 3.3004243 4.2380024 2.1259784 3.5372922 -410.36052 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: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22877 ave 22877 max 22877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22877 Ave neighs/atom = 197.216 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 : 10891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10891 -410.36052 -410.36052 3.3004243 4.2380024 2.1259784 3.5372922 -410.36052 0 10900 -410.36052 -410.36052 -0.74989137 -0.40498864 -0.26716346 -1.577522 -410.36052 0 11000 -410.36052 -410.36052 -0.046497032 -0.11629504 -0.018376788 -0.0048192681 -410.36052 0 11014 -410.36052 -410.36052 0.096910209 0.14018154 0.12488047 0.025668615 -410.36052 0 Loop time of 0.14805 on 1 procs for 123 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.360515288 -410.360515312 -410.360515312 Force two-norm initial, final = 0.00507567 0.000172643 Force max component initial, final = 0.00362819 0.000120011 Final line search alpha, max atom move = 1 0.000120011 Iterations, force evaluations = 123 246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13107 | 0.13107 | 0.13107 | 0.0 | 88.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0039618 | 0.0039618 | 0.0039618 | 0.0 | 2.68 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.02 Modify | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.09 Other | | 0.01285 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22877 ave 22877 max 22877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22877 Ave neighs/atom = 197.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11014 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11014 -410.36051 -410.36051 -1.554658 -1.9875223 -0.93701897 -1.7394327 -410.36051 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: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22877 ave 22877 max 22877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22877 Ave neighs/atom = 197.216 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 : 11014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11014 -410.36051 -410.36051 -1.554658 -1.9875223 -0.93701897 -1.7394327 -410.36051 0 11100 -410.36051 -410.36051 -0.010482216 0.00026715594 -0.030091009 -0.001622796 -410.36051 0 11200 -410.36051 -410.36051 -0.00015823241 -3.276435e-05 -0.00044773434 5.8014555e-06 -410.36051 0 11300 -410.36051 -410.36051 -1.1580949e-05 -1.8198179e-05 7.5151913e-07 -1.7296187e-05 -410.36051 0 11400 -410.36051 -410.36051 5.2437839e-08 7.1064769e-07 -9.0261955e-08 -4.6307222e-07 -410.36051 0 Loop time of 0.420744 on 1 procs for 386 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.360512944 -410.360512951 -410.360512951 Force two-norm initial, final = 0.00240654 7.36738e-10 Force max component initial, final = 0.00170154 6.08393e-10 Final line search alpha, max atom move = 1 6.08393e-10 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37407 | 0.37407 | 0.37407 | 0.0 | 88.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011244 | 0.011244 | 0.011244 | 0.0 | 2.67 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.09 Other | | 0.03497 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22877 ave 22877 max 22877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22877 Ave neighs/atom = 197.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11400 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11400 -410.36051 -410.36051 -1.6490832 -2.1105192 -1.064207 -1.7725233 -410.36051 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: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22877 ave 22877 max 22877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22877 Ave neighs/atom = 197.216 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 : 11400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11400 -410.36051 -410.36051 -1.6490832 -2.1105192 -1.064207 -1.7725233 -410.36051 0 11500 -410.36051 -410.36051 -0.046359716 0.0011085842 -0.082574678 -0.057613055 -410.36051 0 11600 -410.36051 -410.36051 -0.012852285 -0.021153607 0.0049804728 -0.02238372 -410.36051 0 11700 -410.36051 -410.36051 -0.016381928 -0.011019425 -0.023267208 -0.014859153 -410.36051 0 11800 -410.36051 -410.36051 0.00011599399 0.00094644102 0.00055985301 -0.001158312 -410.36051 0 11900 -410.36051 -410.36051 0.00023637842 0.00010913848 0.00060144268 -1.4458958e-06 -410.36051 0 12000 -410.36051 -410.36051 5.578657e-06 -9.2738919e-06 -1.293994e-05 3.8949803e-05 -410.36051 0 12079 -410.36051 -410.36051 4.719785e-07 8.4102574e-07 7.455981e-07 -1.7068833e-07 -410.36051 0 Loop time of 0.762029 on 1 procs for 679 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.360512039 -410.360512046 -410.360512046 Force two-norm initial, final = 0.00253505 1.80062e-09 Force max component initial, final = 0.00180684 7.2001e-10 Final line search alpha, max atom move = 1 7.2001e-10 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67616 | 0.67616 | 0.67616 | 0.0 | 88.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020319 | 0.020319 | 0.020319 | 0.0 | 2.67 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.09 Other | | 0.06471 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22877 ave 22877 max 22877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22877 Ave neighs/atom = 197.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12079 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12079 -410.36051 -410.36051 -1.6466094 -2.0933465 -1.0665191 -1.7799625 -410.36051 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: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22877 ave 22877 max 22877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22877 Ave neighs/atom = 197.216 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 : 12079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12079 -410.36051 -410.36051 -1.6466094 -2.0933465 -1.0665191 -1.7799625 -410.36051 0 12100 -410.36051 -410.36051 0.046889598 0.28310182 -0.052927045 -0.089505985 -410.36051 0 12200 -410.36051 -410.36051 -0.0052701134 -0.0074621744 -0.0045002876 -0.0038478782 -410.36051 0 12290 -410.36051 -410.36051 -0.0022733148 -0.0054446762 -0.000781015 -0.00059425324 -410.36051 0 Loop time of 0.22656 on 1 procs for 211 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 = -410.36051259 -410.360512596 -410.360512596 Force two-norm initial, final = 0.0025292 7.51087e-06 Force max component initial, final = 0.00179213 4.66123e-06 Final line search alpha, max atom move = 1 4.66123e-06 Iterations, force evaluations = 211 422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20149 | 0.20149 | 0.20149 | 0.0 | 88.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0061736 | 0.0061736 | 0.0061736 | 0.0 | 2.72 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.02 Modify | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.09 Other | | 0.01866 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22877 ave 22877 max 22877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22877 Ave neighs/atom = 197.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12290 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12290 -410.36051 -410.36051 0.82069616 1.0390589 0.53275363 0.89027594 -410.36051 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22877 ave 22877 max 22877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22877 Ave neighs/atom = 197.216 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 : 12290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12290 -410.36051 -410.36051 0.82069616 1.0390589 0.53275363 0.89027594 -410.36051 0 12300 -410.36051 -410.36051 0.016022301 -0.0025031204 0.018724432 0.031845592 -410.36051 0 12400 -410.36051 -410.36051 -4.5689619e-05 0.00026638815 -5.3701176e-05 -0.00034975583 -410.36051 0 12500 -410.36051 -410.36051 -8.1080676e-05 -9.4145372e-05 -6.6858899e-05 -8.2237757e-05 -410.36051 0 12600 -410.36051 -410.36051 -1.4210617e-06 -2.649741e-06 -1.7494029e-05 1.5880585e-05 -410.36051 0 12700 -410.36051 -410.36051 3.3890182e-07 4.2899559e-07 4.3182421e-07 1.5588564e-07 -410.36051 0 12800 -410.36051 -410.36051 -2.7705891e-09 -5.4592293e-09 -3.376804e-09 5.2426616e-10 -410.36051 0 12853 -410.36051 -410.36051 -2.7130907e-09 -1.1538353e-09 -2.2134056e-09 -4.7720312e-09 -410.36051 0 Loop time of 0.633331 on 1 procs for 563 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.360512137 -410.360512139 -410.360512139 Force two-norm initial, final = 0.00125997 5.70662e-12 Force max component initial, final = 0.000889546 4.08537e-12 Final line search alpha, max atom move = 1 4.08537e-12 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56298 | 0.56298 | 0.56298 | 0.0 | 88.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016873 | 0.016873 | 0.016873 | 0.0 | 2.66 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.09 Other | | 0.05273 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22877 ave 22877 max 22877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22877 Ave neighs/atom = 197.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12853 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12853 -410.36051 -410.36051 0.82358547 1.0487944 0.53295541 0.88900663 -410.36051 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22877 ave 22877 max 22877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22877 Ave neighs/atom = 197.216 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 : 12853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12853 -410.36051 -410.36051 0.82358547 1.0487944 0.53295541 0.88900663 -410.36051 0 12900 -410.36051 -410.36051 -0.0026118408 0.0074339854 -0.024359781 0.0090902732 -410.36051 0 12955 -410.36051 -410.36051 -0.00024208537 -0.00055039736 -0.00079059571 0.00061473696 -410.36051 0 Loop time of 0.119757 on 1 procs for 102 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.360512044 -410.360512046 -410.360512046 Force two-norm initial, final = 0.00126528 1.25774e-06 Force max component initial, final = 0.000897881 6.76836e-07 Final line search alpha, max atom move = 1 6.76836e-07 Iterations, force evaluations = 102 204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10611 | 0.10611 | 0.10611 | 0.0 | 88.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032103 | 0.0032103 | 0.0032103 | 0.0 | 2.68 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.02 Modify | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.08 Other | | 0.01032 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22877 ave 22877 max 22877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22877 Ave neighs/atom = 197.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12955 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12955 -410.36051 -410.36051 0.8239619 1.0525374 0.53158654 0.88776175 -410.36051 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: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22877 ave 22877 max 22877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22877 Ave neighs/atom = 197.216 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 : 12955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12955 -410.36051 -410.36051 0.8239619 1.0525374 0.53158654 0.88776175 -410.36051 0 13000 -410.36051 -410.36051 -0.032942376 -0.055443419 0.023688814 -0.067072522 -410.36051 0 13100 -410.36051 -410.36051 -3.591477e-05 -9.9226135e-05 -8.7551207e-05 7.9033031e-05 -410.36051 0 13200 -410.36051 -410.36051 2.7216267e-05 4.0043596e-05 1.9037682e-05 2.2567525e-05 -410.36051 0 13217 -410.36051 -410.36051 6.1632322e-06 1.048132e-05 3.9442909e-06 4.0640857e-06 -410.36051 0 Loop time of 0.297517 on 1 procs for 262 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.360512315 -410.360512316 -410.360512316 Force two-norm initial, final = 0.00126647 1.09988e-08 Force max component initial, final = 0.000901087 8.97315e-09 Final line search alpha, max atom move = 1 8.97315e-09 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26384 | 0.26384 | 0.26384 | 0.0 | 88.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080438 | 0.0080438 | 0.0080438 | 0.0 | 2.70 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.09 Other | | 0.0253 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22877 ave 22877 max 22877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22877 Ave neighs/atom = 197.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13217 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13217 -410.36051 -410.36051 -0.41218028 -0.52707656 -0.26611614 -0.44334813 -410.36051 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: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22877 ave 22877 max 22877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22877 Ave neighs/atom = 197.216 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 : 13217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13217 -410.36051 -410.36051 -0.41218028 -0.52707656 -0.26611614 -0.44334813 -410.36051 0 13300 -410.36051 -410.36051 4.7538106e-05 -0.0014629702 -0.0011094356 0.0027150202 -410.36051 0 13400 -410.36051 -410.36051 -1.0112864e-06 1.5398867e-05 1.0527347e-05 -2.8960074e-05 -410.36051 0 13436 -410.36051 -410.36051 6.6992445e-07 -4.3595434e-06 6.0240733e-06 3.452434e-07 -410.36051 0 Loop time of 0.240571 on 1 procs for 219 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.360512135 -410.360512135 -410.360512135 Force two-norm initial, final = 0.000633557 6.41076e-09 Force max component initial, final = 0.000451235 5.15726e-09 Final line search alpha, max atom move = 1 5.15726e-09 Iterations, force evaluations = 219 438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21405 | 0.21405 | 0.21405 | 0.0 | 88.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0063784 | 0.0063784 | 0.0063784 | 0.0 | 2.65 Output | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.02 Modify | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.09 Other | | 0.01989 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22877 ave 22877 max 22877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22877 Ave neighs/atom = 197.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13436 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13436 -410.36051 -410.36051 -0.41203076 -0.52601752 -0.26625862 -0.44381615 -410.36051 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22877 ave 22877 max 22877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22877 Ave neighs/atom = 197.216 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 : 13436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13436 -410.36051 -410.36051 -0.41203076 -0.52601752 -0.26625862 -0.44381615 -410.36051 0 13500 -410.36051 -410.36051 0.0012880482 0.0017742362 0.0016081917 0.00048171682 -410.36051 0 13600 -410.36051 -410.36051 0.00012483238 4.4248896e-05 0.00019727419 0.00013297407 -410.36051 0 13700 -410.36051 -410.36051 1.5764878e-06 1.4667819e-06 3.2679565e-06 -5.2750908e-09 -410.36051 0 13800 -410.36051 -410.36051 8.2591287e-08 5.9827668e-08 1.6727515e-08 1.7121868e-07 -410.36051 0 13900 -410.36051 -410.36051 -7.6439806e-09 -4.2328005e-10 -1.161942e-08 -1.0889242e-08 -410.36051 0 13916 -410.36051 -410.36051 -8.0543501e-10 -5.7331393e-10 -7.2816709e-10 -1.114824e-09 -410.36051 0 Loop time of 0.515544 on 1 procs for 480 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.360512045 -410.360512046 -410.360512046 Force two-norm initial, final = 0.0006332 1.87619e-12 Force max component initial, final = 0.000450328 9.54411e-13 Final line search alpha, max atom move = 1 9.54411e-13 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45904 | 0.45904 | 0.45904 | 0.0 | 89.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013726 | 0.013726 | 0.013726 | 0.0 | 2.66 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.02 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.09 Other | | 0.04219 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22877 ave 22877 max 22877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22877 Ave neighs/atom = 197.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13916 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13916 -410.36051 -410.36051 -0.4118769 -0.52493993 -0.26640923 -0.44428154 -410.36051 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22877 ave 22877 max 22877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22877 Ave neighs/atom = 197.216 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 : 13916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13916 -410.36051 -410.36051 -0.4118769 -0.52493993 -0.26640923 -0.44428154 -410.36051 0 14000 -410.36051 -410.36051 -0.00041780573 -0.0011325709 -0.0002632273 0.00014238102 -410.36051 0 14081 -410.36051 -410.36051 4.6640162e-05 8.5569727e-05 -5.8605402e-05 0.00011295616 -410.36051 0 Loop time of 0.17821 on 1 procs for 165 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 = -410.360512046 -410.360512047 -410.360512047 Force two-norm initial, final = 0.000632834 2.6673e-07 Force max component initial, final = 0.000449406 9.67027e-08 Final line search alpha, max atom move = 1 9.67027e-08 Iterations, force evaluations = 165 330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15878 | 0.15878 | 0.15878 | 0.0 | 89.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046673 | 0.0046673 | 0.0046673 | 0.0 | 2.62 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.08 Other | | 0.01459 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22877 ave 22877 max 22877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22877 Ave neighs/atom = 197.216 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:18 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.615 3.615 3.615 Created orthogonal box = (0 0 0) to (4.42745 2.55619 121.053) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.90327 5.11238 6.26137 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 2 1 29 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.384 | 4.384 | 4.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -409.52669 -409.52669 3094.9077 -1505.1544 -1505.1544 12295.032 -409.52669 0 100 -410.11607 -410.11607 -5.1694967 11.28153 -68.152582 41.362562 -410.11607 0 200 -410.12097 -410.12097 29.213605 14.342781 47.761485 25.53655 -410.12097 0 300 -410.1211 -410.1211 -0.17002115 -3.3884878 6.2045542 -3.3261298 -410.1211 0 400 -410.24201 -410.24201 -625.97285 -651.15354 -1254.3574 27.592397 -410.24201 0 500 -410.50859 -410.50859 140.16397 129.88132 121.67853 168.93207 -410.50859 0 600 -410.55814 -410.55814 -49.562919 312.17715 -456.14316 -4.7227468 -410.55814 0 700 -410.56546 -410.56546 4.656516 -33.849969 153.29342 -105.4739 -410.56546 0 800 -410.57034 -410.57034 64.633128 90.160995 105.46536 -1.7269711 -410.57034 0 900 -410.57605 -410.57605 256.65374 345.2417 345.33101 79.388528 -410.57605 0 1000 -410.58299 -410.58299 302.36187 355.84139 425.20741 126.03681 -410.58299 0 1100 -410.58558 -410.58558 -31.895544 -24.180382 -44.486042 -27.020207 -410.58558 0 1200 -410.58759 -410.58759 -56.008391 50.971132 2.03086 -221.02716 -410.58759 0 1300 -410.58847 -410.58847 -6.5897065 -36.980948 -27.138017 44.349846 -410.58847 0 1400 -410.5886 -410.5886 -57.419305 -44.530168 -52.324593 -75.403154 -410.5886 0 1500 -410.58898 -410.58898 -2.5643595 -3.6189672 -1.3073187 -2.7667927 -410.58898 0 1600 -410.58911 -410.58911 -3.8700396 8.9732886 14.278502 -34.86191 -410.58911 0 1700 -410.58931 -410.58931 67.54989 53.44382 113.00337 36.202482 -410.58931 0 1800 -410.58933 -410.58933 6.1146572 4.5126945 5.5153848 8.3158924 -410.58933 0 1900 -410.58933 -410.58933 2.7180559 0.54119263 2.2164716 5.3965035 -410.58933 0 2000 -410.58933 -410.58933 1.6988627 0.67392672 1.4772588 2.9454027 -410.58933 0 2100 -410.58934 -410.58934 1.7538082 0.66511716 1.564416 3.0318915 -410.58934 0 2200 -410.58934 -410.58934 2.1761183 0.19750773 1.9325262 4.3983208 -410.58934 0 2300 -410.58934 -410.58934 4.5288049 0.27621152 3.9626117 9.3475914 -410.58934 0 2400 -410.58934 -410.58934 -1.8535927 -4.6488969 -2.1986935 1.2868125 -410.58934 0 2500 -410.58934 -410.58934 0.00032253529 0.33169862 0.19320913 -0.52394014 -410.58934 0 2600 -410.58934 -410.58934 -1.8255668 -2.2417559 -1.8173783 -1.4175661 -410.58934 0 2700 -410.58934 -410.58934 -0.049537354 -0.0015105211 -0.040329241 -0.1067723 -410.58934 0 2800 -410.58934 -410.58934 -0.85222352 -0.52665113 -1.1611904 -0.86882909 -410.58934 0 2900 -410.58934 -410.58934 -0.003114764 0.030765708 -0.0054127638 -0.034697236 -410.58934 0 3000 -410.58934 -410.58934 0.68438069 1.3319198 0.371852 0.34937025 -410.58934 0 3100 -410.58934 -410.58934 -0.031499904 0.0089688035 -0.037731752 -0.065736764 -410.58934 0 3200 -410.58934 -410.58934 -0.12322428 -0.048081306 -0.2540358 -0.067555736 -410.58934 0 3300 -410.58934 -410.58934 0.089409881 0.083387103 0.07562403 0.10921851 -410.58934 0 3400 -410.58934 -410.58934 0.0048897409 0.013502235 0.0043152388 -0.0031482511 -410.58934 0 3500 -410.58934 -410.58934 -0.0039803099 -0.0064757054 -0.0029943538 -0.0024708704 -410.58934 0 3600 -410.58934 -410.58934 0.015216298 0.0099449583 -0.02391927 0.059623207 -410.58934 0 3700 -410.58934 -410.58934 0.014380819 0.02446938 -0.0040801778 0.022753255 -410.58934 0 3800 -410.58934 -410.58934 -0.026421192 -0.0065841051 -0.040635319 -0.032044151 -410.58934 0 3801 -410.58934 -410.58934 0.0060132812 0.0240046 -0.0037616028 -0.0022031536 -410.58934 0 Loop time of 5.48685 on 1 procs for 3801 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 = -409.526686171 -410.589342104 -410.589342104 Force two-norm initial, final = 11.7686 2.14595e-05 Force max component initial, final = 10.5134 2.05854e-05 Final line search alpha, max atom move = 1 2.05854e-05 Iterations, force evaluations = 3801 7600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9978 | 3.9978 | 3.9978 | 0.0 | 72.86 Neigh | 0.86373 | 0.86373 | 0.86373 | 0.0 | 15.74 Comm | 0.19251 | 0.19251 | 0.19251 | 0.0 | 3.51 Output | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4319 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22498 ave 22498 max 22498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22498 Ave neighs/atom = 193.948 Neighbor list builds = 1576 Dangerous builds = 1159 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3801 -409.55265 -409.55265 2851.0603 1776.6243 -4688.7644 11465.321 -409.55265 0 3900 -410.328 -410.328 -18.240283 279.05558 369.00702 -702.78344 -410.328 0 4000 -410.48379 -410.48379 -1386.4315 -1641.9365 -2200.296 -317.06201 -410.48379 0 4100 -410.57584 -410.57584 200.68851 363.10955 47.703195 191.25277 -410.57584 0 4200 -410.57925 -410.57925 -3.4151851 44.869009 11.860357 -66.974921 -410.57925 0 4300 -410.58114 -410.58114 83.466482 160.67187 77.804039 11.923534 -410.58114 0 4400 -410.58156 -410.58156 56.645719 48.973494 65.007501 55.956162 -410.58156 0 4500 -410.58169 -410.58169 -8.3004602 -0.50881957 4.1674523 -28.560013 -410.58169 0 4600 -410.58217 -410.58217 1.2850539 -33.160839 -13.206092 50.222093 -410.58217 0 4700 -410.58223 -410.58223 7.794956 14.746612 21.773216 -13.13496 -410.58223 0 4800 -410.58225 -410.58225 2.0174776 2.9280464 2.0728736 1.0515128 -410.58225 0 4900 -410.58225 -410.58225 2.7087064 0.42775913 7.2073871 0.49097292 -410.58225 0 5000 -410.58225 -410.58225 -0.43005771 -0.51471257 1.7898229 -2.5652834 -410.58225 0 5100 -410.58225 -410.58225 -0.34252199 -1.2937406 -1.8609029 2.1270775 -410.58225 0 5200 -410.58225 -410.58225 0.71279152 -0.9688154 -1.1744816 4.2816715 -410.58225 0 5300 -410.58225 -410.58225 0.092816961 0.18907569 0.049844209 0.039530985 -410.58225 0 5400 -410.58225 -410.58225 0.12558489 -0.058895784 0.42623775 0.0094126992 -410.58225 0 5500 -410.58225 -410.58225 -0.23589944 -0.20025163 -0.15742331 -0.35002337 -410.58225 0 5600 -410.58225 -410.58225 0.018279558 -0.045156063 0.032633015 0.067361722 -410.58225 0 5700 -410.58225 -410.58225 -0.09838083 0.090372073 -0.12590486 -0.2596097 -410.58225 0 5800 -410.58225 -410.58225 -0.17364619 -0.26144184 -0.10935274 -0.150144 -410.58225 0 5900 -410.58225 -410.58225 -0.044814979 0.026477854 -0.14305648 -0.017866314 -410.58225 0 6000 -410.58225 -410.58225 -0.018766229 0.004035211 -0.01869002 -0.041643878 -410.58225 0 6100 -410.58225 -410.58225 -0.001320217 0.0022713149 0.00075609513 -0.0069880609 -410.58225 0 6115 -410.58225 -410.58225 0.00054439781 0.00013435176 0.00038087332 0.0011179683 -410.58225 0 Loop time of 3.08436 on 1 procs for 2314 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.552653374 -410.582254728 -410.582254728 Force two-norm initial, final = 11.6387 2.46455e-06 Force max component initial, final = 9.80695 9.56224e-07 Final line search alpha, max atom move = 1 9.56224e-07 Iterations, force evaluations = 2314 4622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4079 | 2.4079 | 2.4079 | 0.0 | 78.07 Neigh | 0.3273 | 0.3273 | 0.3273 | 0.0 | 10.61 Comm | 0.10071 | 0.10071 | 0.10071 | 0.0 | 3.27 Output | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2479 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22612 ave 22612 max 22612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22612 Ave neighs/atom = 194.931 Neighbor list builds = 591 Dangerous builds = 341 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6115 -410.51748 -410.51748 743.42799 549.69548 536.18674 1144.4017 -410.51748 0 6200 -410.51979 -410.51979 -3.757739 -0.31772161 -6.0428805 -4.9126149 -410.51979 0 6300 -410.51981 -410.51981 -1.6586043 -5.4783588 0.9182322 -0.41568633 -410.51981 0 6400 -410.51981 -410.51981 1.5067495 0.69381611 1.5653968 2.2610354 -410.51981 0 6500 -410.51981 -410.51981 0.0011039655 -0.0030808668 0.0025361907 0.0038565726 -410.51981 0 6600 -410.51981 -410.51981 0.00048996094 -0.00022687521 -8.8422683e-05 0.0017851807 -410.51981 0 6700 -410.51981 -410.51981 1.5134887e-06 1.2537129e-06 -8.3977118e-07 4.1265243e-06 -410.51981 0 6766 -410.51981 -410.51981 4.4921874e-07 6.9059456e-08 9.2243128e-08 1.1863536e-06 -410.51981 0 Loop time of 0.836406 on 1 procs for 651 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.51748499 -410.51980597 -410.51980597 Force two-norm initial, final = 1.18381 1.63828e-09 Force max component initial, final = 0.978922 1.01495e-09 Final line search alpha, max atom move = 1 1.01495e-09 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70953 | 0.70953 | 0.70953 | 0.0 | 84.83 Neigh | 0.032151 | 0.032151 | 0.032151 | 0.0 | 3.84 Comm | 0.024169 | 0.024169 | 0.024169 | 0.0 | 2.89 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.09 Other | | 0.06969 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22645 ave 22645 max 22645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22645 Ave neighs/atom = 195.216 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 : 6766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6766 -410.30293 -410.30293 791.54772 -2298.1255 2280.9496 2391.819 -410.30293 0 6800 -410.329 -410.329 15.673209 17.257862 49.188673 -19.426909 -410.329 0 6900 -410.32987 -410.32987 6.4793599 -3.8448533 11.488292 11.794641 -410.32987 0 7000 -410.32988 -410.32988 -0.18609669 -0.58164994 -0.53581167 0.55917153 -410.32988 0 7100 -410.32988 -410.32988 0.081105308 0.12031829 -0.0097899632 0.1327876 -410.32988 0 7200 -410.32988 -410.32988 0.012633263 0.032844777 0.0042720939 0.00078291858 -410.32988 0 7300 -410.32988 -410.32988 -0.034480652 -0.040884767 -0.0059765327 -0.056580656 -410.32988 0 7400 -410.32988 -410.32988 -0.0062028069 0.0017005241 -0.017847297 -0.0024616476 -410.32988 0 7500 -410.32988 -410.32988 0.00128123 -0.011365913 -0.0022419599 0.017451563 -410.32988 0 7600 -410.32988 -410.32988 -3.2868037e-05 0.00012246853 -0.00036230312 0.00014123048 -410.32988 0 7700 -410.32988 -410.32988 2.0243083e-06 -8.8764687e-07 3.0026599e-06 3.9579119e-06 -410.32988 0 7796 -410.32988 -410.32988 -4.5494254e-09 -3.8281087e-09 -8.9037236e-10 -8.9297953e-09 -410.32988 0 Loop time of 1.32931 on 1 procs for 1030 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.302934081 -410.329878002 -410.329878002 Force two-norm initial, final = 3.50466 1.56788e-11 Force max component initial, final = 2.04707 7.63936e-12 Final line search alpha, max atom move = 1 7.63936e-12 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1358 | 1.1358 | 1.1358 | 0.0 | 85.45 Neigh | 0.043115 | 0.043115 | 0.043115 | 0.0 | 3.24 Comm | 0.038057 | 0.038057 | 0.038057 | 0.0 | 2.86 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.02 Modify | 0.0011725 | 0.0011725 | 0.0011725 | 0.0 | 0.09 Other | | 0.1109 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22889 ave 22889 max 22889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22889 Ave neighs/atom = 197.319 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7796 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7796 -410.32974 -410.32974 -0.24235945 -1.5760841 0.20664543 0.64236034 -410.32974 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: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22889 ave 22889 max 22889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22889 Ave neighs/atom = 197.319 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 : 7796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7796 -410.32974 -410.32974 -0.24235945 -1.5760841 0.20664543 0.64236034 -410.32974 0 7800 -410.32974 -410.32974 5.7511061 6.6012326 3.7670971 6.8849885 -410.32974 0 7900 -410.32974 -410.32974 0.061754278 0.053582181 0.02071443 0.11096622 -410.32974 0 8000 -410.32974 -410.32974 -0.0046156793 0.001673879 -0.0034878173 -0.0120331 -410.32974 0 8038 -410.32974 -410.32974 0.00015280603 -0.00087576645 -0.00035826907 0.0016924536 -410.32974 0 Loop time of 0.31538 on 1 procs for 242 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.329739931 -410.329740115 -410.329740115 Force two-norm initial, final = 0.00224462 3.31516e-06 Force max component initial, final = 0.00134961 1.44926e-06 Final line search alpha, max atom move = 1 1.44926e-06 Iterations, force evaluations = 242 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27858 | 0.27858 | 0.27858 | 0.0 | 88.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084794 | 0.0084794 | 0.0084794 | 0.0 | 2.69 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.03 Modify | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.10 Other | | 0.02793 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22889 ave 22889 max 22889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22889 Ave neighs/atom = 197.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8038 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8038 -410.32969 -410.32969 -0.10024031 -0.50090206 0.050384289 0.14979684 -410.32969 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22889 ave 22889 max 22889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22889 Ave neighs/atom = 197.319 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 : 8038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8038 -410.32969 -410.32969 -0.10024031 -0.50090206 0.050384289 0.14979684 -410.32969 0 8100 -410.32969 -410.32969 -0.014141616 -0.019727613 -0.010302647 -0.012394589 -410.32969 0 8200 -410.32969 -410.32969 -0.0085454892 0.0015119391 -0.015332415 -0.011815992 -410.32969 0 8285 -410.32969 -410.32969 0.0073583489 0.0031300445 0.010442472 0.0085025303 -410.32969 0 Loop time of 0.304918 on 1 procs for 247 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.329691576 -410.329691755 -410.329691755 Force two-norm initial, final = 0.00173827 1.26834e-05 Force max component initial, final = 0.000622139 8.94195e-06 Final line search alpha, max atom move = 1 8.94195e-06 Iterations, force evaluations = 247 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27051 | 0.27051 | 0.27051 | 0.0 | 88.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080686 | 0.0080686 | 0.0080686 | 0.0 | 2.65 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.08 Other | | 0.02604 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22889 ave 22889 max 22889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22889 Ave neighs/atom = 197.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8285 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8285 -410.32973 -410.32973 0.048773647 0.57896784 -0.094836201 -0.33781069 -410.32973 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: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22889 ave 22889 max 22889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22889 Ave neighs/atom = 197.319 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 : 8285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8285 -410.32973 -410.32973 0.048773647 0.57896784 -0.094836201 -0.33781069 -410.32973 0 8300 -410.32973 -410.32973 -0.098825584 -0.1459136 -0.11094687 -0.039616287 -410.32973 0 8400 -410.32973 -410.32973 0.015593563 0.048427287 -0.015619505 0.013972909 -410.32973 0 8476 -410.32973 -410.32973 0.01288251 0.0083025758 0.015807252 0.014537701 -410.32973 0 Loop time of 0.226361 on 1 procs for 191 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 = -410.329732757 -410.329732937 -410.329732937 Force two-norm initial, final = 0.001778 2.00618e-05 Force max component initial, final = 0.000634062 1.35359e-05 Final line search alpha, max atom move = 1 1.35359e-05 Iterations, force evaluations = 191 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20118 | 0.20118 | 0.20118 | 0.0 | 88.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0060065 | 0.0060065 | 0.0060065 | 0.0 | 2.65 Output | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.02 Modify | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.10 Other | | 0.01892 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22889 ave 22889 max 22889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22889 Ave neighs/atom = 197.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8476 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8476 -410.3297 -410.3297 -0.026062124 -0.41483833 0.0878533 0.24879866 -410.3297 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22889 ave 22889 max 22889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22889 Ave neighs/atom = 197.319 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 : 8476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8476 -410.3297 -410.3297 -0.026062124 -0.41483833 0.0878533 0.24879866 -410.3297 0 8500 -410.3297 -410.3297 0.0046865337 0.044829556 -0.011456221 -0.019313734 -410.3297 0 8600 -410.3297 -410.3297 -0.0063129696 -0.012892199 -0.012118717 0.0060720076 -410.3297 0 8700 -410.3297 -410.3297 -0.0022435321 -0.0022685739 -0.002621604 -0.0018404185 -410.3297 0 8800 -410.3297 -410.3297 -3.2880653e-06 2.4012566e-05 -1.3947425e-05 -1.9929337e-05 -410.3297 0 8900 -410.3297 -410.3297 4.2112973e-08 4.7594495e-08 3.606221e-08 4.2682216e-08 -410.3297 0 9000 -410.3297 -410.3297 2.4950965e-08 5.201061e-08 4.1140863e-09 1.8728199e-08 -410.3297 0 9100 -410.3297 -410.3297 -1.6514165e-09 -4.1076611e-09 -8.1874293e-09 7.340841e-09 -410.3297 0 9129 -410.3297 -410.3297 8.2845768e-10 3.8005569e-09 -3.0798965e-10 -1.0071942e-09 -410.3297 0 Loop time of 0.810056 on 1 procs for 653 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 = -410.329701109 -410.329701154 -410.329701154 Force two-norm initial, final = 0.000940849 3.85752e-12 Force max component initial, final = 0.000355229 3.25444e-12 Final line search alpha, max atom move = 1 3.25444e-12 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71897 | 0.71897 | 0.71897 | 0.0 | 88.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021375 | 0.021375 | 0.021375 | 0.0 | 2.64 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.09 Other | | 0.06884 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22889 ave 22889 max 22889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22889 Ave neighs/atom = 197.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9129 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9129 -410.32969 -410.32969 -0.0034940103 -0.15417746 0.033017082 0.11067835 -410.32969 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: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22889 ave 22889 max 22889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22889 Ave neighs/atom = 197.319 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 : 9129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9129 -410.32969 -410.32969 -0.0034940103 -0.15417746 0.033017082 0.11067835 -410.32969 0 9200 -410.32969 -410.32969 -0.044479147 -0.080082319 -0.01809771 -0.035257413 -410.32969 0 9300 -410.32969 -410.32969 -0.0020411502 -0.0032428955 -0.0026066867 -0.00027386826 -410.32969 0 9343 -410.32969 -410.32969 -0.0024221089 -0.0076322355 -0.0019891095 0.0023550182 -410.32969 0 Loop time of 0.270054 on 1 procs for 214 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.32969171 -410.329691755 -410.329691755 Force two-norm initial, final = 0.000855721 7.17358e-06 Force max component initial, final = 0.000309007 6.53553e-06 Final line search alpha, max atom move = 1 6.53553e-06 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23918 | 0.23918 | 0.23918 | 0.0 | 88.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071273 | 0.0071273 | 0.0071273 | 0.0 | 2.64 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.09 Other | | 0.02346 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22889 ave 22889 max 22889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22889 Ave neighs/atom = 197.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9343 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9343 -410.3297 -410.3297 0.029526236 0.10714994 -0.0079677246 -0.01060351 -410.3297 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22889 ave 22889 max 22889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22889 Ave neighs/atom = 197.319 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 : 9343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9343 -410.3297 -410.3297 0.029526236 0.10714994 -0.0079677246 -0.01060351 -410.3297 0 9400 -410.3297 -410.3297 -0.016316242 -0.043954466 0.0094195786 -0.014413839 -410.3297 0 9500 -410.3297 -410.3297 -0.016455043 -0.043923588 -0.0035787397 -0.0018628013 -410.3297 0 9581 -410.3297 -410.3297 0.002562706 0.0035850117 -0.0012773116 0.0053804178 -410.3297 0 Loop time of 0.294136 on 1 procs for 238 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.329704698 -410.329704742 -410.329704742 Force two-norm initial, final = 0.000844104 5.7005e-06 Force max component initial, final = 0.000302993 4.60729e-06 Final line search alpha, max atom move = 1 4.60729e-06 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26014 | 0.26014 | 0.26014 | 0.0 | 88.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078921 | 0.0078921 | 0.0078921 | 0.0 | 2.68 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.10 Other | | 0.02577 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22889 ave 22889 max 22889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22889 Ave neighs/atom = 197.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9581 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9581 -410.3297 -410.3297 -0.017971018 -0.087607803 0.006556046 0.027138702 -410.3297 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: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22889 ave 22889 max 22889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22889 Ave neighs/atom = 197.319 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 : 9581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9581 -410.3297 -410.3297 -0.017971018 -0.087607803 0.006556046 0.027138702 -410.3297 0 9600 -410.3297 -410.3297 -0.18486471 -0.10362642 -0.24997118 -0.20099653 -410.3297 0 9700 -410.3297 -410.3297 -9.4532338e-05 0.00015814802 -0.0022047061 0.0017629611 -410.3297 0 9800 -410.3297 -410.3297 5.1100517e-07 4.0104207e-07 2.717722e-05 -2.6045246e-05 -410.3297 0 9900 -410.3297 -410.3297 -9.4875869e-08 -2.400279e-07 1.8734729e-06 -1.9180726e-06 -410.3297 0 9985 -410.3297 -410.3297 8.8944236e-09 -4.5931393e-08 1.5724439e-08 5.6890224e-08 -410.3297 0 Loop time of 0.488275 on 1 procs for 404 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.329695439 -410.329695451 -410.329695451 Force two-norm initial, final = 0.000427117 6.4826e-11 Force max component initial, final = 0.000153678 4.87155e-11 Final line search alpha, max atom move = 1 4.87155e-11 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43321 | 0.43321 | 0.43321 | 0.0 | 88.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013043 | 0.013043 | 0.013043 | 0.0 | 2.67 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.09 Other | | 0.04149 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22889 ave 22889 max 22889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22889 Ave neighs/atom = 197.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9985 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9985 -410.32969 -410.32969 -0.011672913 -0.023958412 -0.0019114754 -0.0091488515 -410.32969 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22889 ave 22889 max 22889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22889 Ave neighs/atom = 197.319 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 : 9985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9985 -410.32969 -410.32969 -0.011672913 -0.023958412 -0.0019114754 -0.0091488515 -410.32969 0 10000 -410.32969 -410.32969 -0.13063883 -0.22909847 -0.11014232 -0.052675691 -410.32969 0 10100 -410.32969 -410.32969 5.0281128e-05 -0.00014361956 -0.00011672124 0.00041118419 -410.32969 0 10200 -410.32969 -410.32969 -1.14109e-05 -4.5660765e-05 2.3680601e-05 -1.2252535e-05 -410.32969 0 10300 -410.32969 -410.32969 -8.9633362e-09 -7.2293146e-08 1.1244231e-08 3.4158907e-08 -410.32969 0 10400 -410.32969 -410.32969 -2.7434208e-08 -3.9269523e-08 -2.9897992e-08 -1.313511e-08 -410.32969 0 10500 -410.32969 -410.32969 -6.0609132e-09 -1.2204781e-08 -2.8689193e-09 -3.1090397e-09 -410.32969 0 10508 -410.32969 -410.32969 -6.5085626e-09 -3.1725967e-10 -1.0125524e-08 -9.0829043e-09 -410.32969 0 Loop time of 0.633698 on 1 procs for 523 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.329691744 -410.329691755 -410.329691755 Force two-norm initial, final = 0.000420135 1.27367e-11 Force max component initial, final = 0.000149535 8.67055e-12 Final line search alpha, max atom move = 1 8.67055e-12 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56233 | 0.56233 | 0.56233 | 0.0 | 88.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016845 | 0.016845 | 0.016845 | 0.0 | 2.66 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.09 Other | | 0.05379 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22889 ave 22889 max 22889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22889 Ave neighs/atom = 197.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10508 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10508 -410.32969 -410.32969 -0.0028143125 0.043283588 -0.011665689 -0.040060837 -410.32969 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: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22889 ave 22889 max 22889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22889 Ave neighs/atom = 197.319 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 : 10508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10508 -410.32969 -410.32969 -0.0028143125 0.043283588 -0.011665689 -0.040060837 -410.32969 0 10600 -410.32969 -410.32969 0.0018287003 0.0032617208 0.0035410329 -0.0013166528 -410.32969 0 10697 -410.32969 -410.32969 0.00084487691 -0.00011738619 -9.4868379e-05 0.0027468853 -410.32969 0 Loop time of 0.221789 on 1 procs for 189 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.329693645 -410.329693657 -410.329693657 Force two-norm initial, final = 0.000422812 2.66903e-06 Force max component initial, final = 0.000152486 2.35218e-06 Final line search alpha, max atom move = 1 2.35218e-06 Iterations, force evaluations = 189 378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1968 | 0.1968 | 0.1968 | 0.0 | 88.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0061078 | 0.0061078 | 0.0061078 | 0.0 | 2.75 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.01 Modify | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.09 Other | | 0.01865 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22889 ave 22889 max 22889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22889 Ave neighs/atom = 197.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10697 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10697 -410.32969 -410.32969 0.0011137123 -0.030207311 0.0069483337 0.026600114 -410.32969 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22889 ave 22889 max 22889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22889 Ave neighs/atom = 197.319 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 : 10697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10697 -410.32969 -410.32969 0.0011137123 -0.030207311 0.0069483337 0.026600114 -410.32969 0 10700 -410.32969 -410.32969 -0.10064412 0.068293481 -0.49458095 0.12435512 -410.32969 0 10800 -410.32969 -410.32969 0.00016778818 0.0012674656 -0.00033806495 -0.00042603609 -410.32969 0 10900 -410.32969 -410.32969 -8.6851971e-06 -2.741323e-05 -0.00010342085 0.00010477849 -410.32969 0 11000 -410.32969 -410.32969 -5.7859445e-07 -1.2320757e-06 1.6780449e-07 -6.7151211e-07 -410.32969 0 11100 -410.32969 -410.32969 2.1036192e-08 1.9878503e-08 9.0411588e-10 4.2325957e-08 -410.32969 0 11200 -410.32969 -410.32969 -3.1597036e-08 -2.5816996e-08 -1.4067886e-08 -5.4906227e-08 -410.32969 0 11233 -410.32969 -410.32969 5.0949586e-09 -4.6174601e-08 6.3162024e-08 -1.7025476e-09 -410.32969 0 Loop time of 0.619507 on 1 procs for 536 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 = -410.329692004 -410.329692006 -410.329692006 Force two-norm initial, final = 0.000212459 6.98183e-11 Force max component initial, final = 7.64643e-05 5.4086e-11 Final line search alpha, max atom move = 1 5.4086e-11 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55106 | 0.55106 | 0.55106 | 0.0 | 88.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01647 | 0.01647 | 0.01647 | 0.0 | 2.66 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.09 Other | | 0.05128 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22889 ave 22889 max 22889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22889 Ave neighs/atom = 197.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11233 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11233 -410.32969 -410.32969 0.0024811677 -0.01328571 0.00460847 0.016120744 -410.32969 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: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22889 ave 22889 max 22889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22889 Ave neighs/atom = 197.319 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 : 11233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11233 -410.32969 -410.32969 0.0024811677 -0.01328571 0.00460847 0.016120744 -410.32969 0 11300 -410.32969 -410.32969 -5.2657626e-05 0.00033621465 0.00013741579 -0.00063160331 -410.32969 0 11354 -410.32969 -410.32969 -2.4347919e-06 1.5300649e-06 5.4885441e-06 -1.4322985e-05 -410.32969 0 Loop time of 0.128085 on 1 procs for 121 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.329691753 -410.329691755 -410.329691755 Force two-norm initial, final = 0.000210603 7.50664e-08 Force max component initial, final = 7.57378e-05 2.05194e-08 Final line search alpha, max atom move = 1 2.05194e-08 Iterations, force evaluations = 121 242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11441 | 0.11441 | 0.11441 | 0.0 | 89.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034003 | 0.0034003 | 0.0034003 | 0.0 | 2.65 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.04 Modify | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.09 Other | | 0.01012 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22889 ave 22889 max 22889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22889 Ave neighs/atom = 197.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11354 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11354 -410.32969 -410.32969 0.0046942711 0.0035284528 0.0021743515 0.0083800091 -410.32969 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: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22889 ave 22889 max 22889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22889 Ave neighs/atom = 197.319 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 : 11354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11354 -410.32969 -410.32969 0.0046942711 0.0035284528 0.0021743515 0.0083800091 -410.32969 0 11400 -410.32969 -410.32969 0.0011530031 0.00096435568 0.0059394233 -0.0034447697 -410.32969 0 11500 -410.32969 -410.32969 -0.00025411386 -0.00032125838 -0.00041348315 -2.7600047e-05 -410.32969 0 11600 -410.32969 -410.32969 2.724157e-05 0.00038411567 -5.6000689e-05 -0.00024639027 -410.32969 0 11700 -410.32969 -410.32969 2.967716e-07 -7.0629172e-07 1.4176359e-06 1.7897067e-07 -410.32969 0 11800 -410.32969 -410.32969 6.7136591e-08 1.4852068e-07 4.4276832e-09 4.8461406e-08 -410.32969 0 11890 -410.32969 -410.32969 4.8359286e-09 1.5576837e-08 7.4325108e-09 -8.501562e-09 -410.32969 0 Loop time of 0.608148 on 1 procs for 536 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.329692901 -410.329692904 -410.329692904 Force two-norm initial, final = 0.000209937 1.70475e-11 Force max component initial, final = 7.47353e-05 1.33385e-11 Final line search alpha, max atom move = 1 1.33385e-11 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54058 | 0.54058 | 0.54058 | 0.0 | 88.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016073 | 0.016073 | 0.016073 | 0.0 | 2.64 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.09 Other | | 0.05087 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22889 ave 22889 max 22889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22889 Ave neighs/atom = 197.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11890 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11890 -410.32969 -410.32969 -0.0026329023 -0.0038760154 -0.00078097718 -0.0032417142 -410.32969 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22889 ave 22889 max 22889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22889 Ave neighs/atom = 197.319 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 : 11890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11890 -410.32969 -410.32969 -0.0026329023 -0.0038760154 -0.00078097718 -0.0032417142 -410.32969 0 11900 -410.32969 -410.32969 -0.0093194629 0.00038390171 -0.023812596 -0.0045296946 -410.32969 0 12000 -410.32969 -410.32969 0.00011715562 0.00016999703 8.6619746e-05 9.4850083e-05 -410.32969 0 12100 -410.32969 -410.32969 -2.2625202e-06 6.7879321e-07 -2.2961148e-06 -5.170239e-06 -410.32969 0 12200 -410.32969 -410.32969 3.2167404e-09 3.8128007e-09 6.0152788e-09 -1.7785823e-10 -410.32969 0 12300 -410.32969 -410.32969 4.9118581e-09 3.6893553e-09 4.5043079e-09 6.5419111e-09 -410.32969 0 12321 -410.32969 -410.32969 -2.0903435e-09 -6.4494169e-09 -1.7357559e-09 1.9141423e-09 -410.32969 0 Loop time of 0.495463 on 1 procs for 431 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.329692154 -410.329692155 -410.329692155 Force two-norm initial, final = 0.00010498 6.13448e-12 Force max component initial, final = 3.72574e-05 5.52268e-12 Final line search alpha, max atom move = 1 5.52268e-12 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44069 | 0.44069 | 0.44069 | 0.0 | 88.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013216 | 0.013216 | 0.013216 | 0.0 | 2.67 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.08 Other | | 0.04106 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22889 ave 22889 max 22889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22889 Ave neighs/atom = 197.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12321 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12321 -410.32969 -410.32969 -0.0020799078 0.00032605431 -0.0013913996 -0.0051743782 -410.32969 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: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22889 ave 22889 max 22889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22889 Ave neighs/atom = 197.319 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 : 12321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12321 -410.32969 -410.32969 -0.0020799078 0.00032605431 -0.0013913996 -0.0051743782 -410.32969 0 12400 -410.32969 -410.32969 7.7556543e-05 0.00093792347 0.0020901861 -0.0027954399 -410.32969 0 12500 -410.32969 -410.32969 -3.5981203e-05 -1.3186128e-05 -9.7613048e-06 -8.4996177e-05 -410.32969 0 12600 -410.32969 -410.32969 -2.3709795e-07 -2.4421137e-07 -3.5463765e-07 -1.1244481e-07 -410.32969 0 12700 -410.32969 -410.32969 -6.5735888e-09 -1.3041053e-08 3.414092e-09 -1.0093805e-08 -410.32969 0 12701 -410.32969 -410.32969 1.4805116e-09 2.6362413e-09 2.4909497e-10 1.5561986e-09 -410.32969 0 Loop time of 0.477726 on 1 procs for 380 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.329691755 -410.329691755 -410.329691755 Force two-norm initial, final = 0.000104991 6.18402e-12 Force max component initial, final = 3.74902e-05 2.25743e-12 Final line search alpha, max atom move = 1 2.25743e-12 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42324 | 0.42324 | 0.42324 | 0.0 | 88.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012696 | 0.012696 | 0.012696 | 0.0 | 2.66 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.09 Other | | 0.04127 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22889 ave 22889 max 22889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22889 Ave neighs/atom = 197.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12701 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12701 -410.32969 -410.32969 -0.0015258182 0.0045297954 -0.0020014458 -0.0071058042 -410.32969 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: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22889 ave 22889 max 22889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22889 Ave neighs/atom = 197.319 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 : 12701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12701 -410.32969 -410.32969 -0.0015258182 0.0045297954 -0.0020014458 -0.0071058042 -410.32969 0 12730 -410.32969 -410.32969 -0.0004212838 0.019592807 -0.0033665074 -0.017490152 -410.32969 0 Loop time of 0.036207 on 1 procs for 29 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 = -410.329691705 -410.329691706 -410.329691706 Force two-norm initial, final = 0.000105159 2.27391e-05 Force max component initial, final = 3.77427e-05 1.67774e-05 Final line search alpha, max atom move = 1 1.67774e-05 Iterations, force evaluations = 29 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032216 | 0.032216 | 0.032216 | 0.0 | 88.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00092244 | 0.00092244 | 0.00092244 | 0.0 | 2.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.11 Other | | 0.003028 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22889 ave 22889 max 22889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22889 Ave neighs/atom = 197.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12730 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12730 -410.32969 -410.32969 -0.0013927329 0.028325587 -0.0059769521 -0.026526834 -410.32969 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22889 ave 22889 max 22889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22889 Ave neighs/atom = 197.319 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 : 12730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12730 -410.32969 -410.32969 -0.0013927329 0.028325587 -0.0059769521 -0.026526834 -410.32969 0 12800 -410.32969 -410.32969 -0.001101644 -0.0020325566 0.0024791609 -0.0037515364 -410.32969 0 12900 -410.32969 -410.32969 -6.8366302e-05 -0.00012310096 2.5672534e-05 -0.00010767048 -410.32969 0 12903 -410.32969 -410.32969 0.00033204673 0.00030775362 -0.00079495684 0.0014833434 -410.32969 0 Loop time of 0.234252 on 1 procs for 173 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.329692006 -410.329692006 -410.329692006 Force two-norm initial, final = 0.000110085 1.49914e-06 Force max component initial, final = 3.81261e-05 1.2702e-06 Final line search alpha, max atom move = 1 1.2702e-06 Iterations, force evaluations = 173 346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20704 | 0.20704 | 0.20704 | 0.0 | 88.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006304 | 0.006304 | 0.006304 | 0.0 | 2.69 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.02 Modify | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.10 Other | | 0.02064 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22889 ave 22889 max 22889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22889 Ave neighs/atom = 197.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12903 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12903 -410.32969 -410.32969 0.00074657341 -0.0045867151 0.00058589994 0.0062405354 -410.32969 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22889 ave 22889 max 22889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22889 Ave neighs/atom = 197.319 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 : 12903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12903 -410.32969 -410.32969 0.00074657341 -0.0045867151 0.00058589994 0.0062405354 -410.32969 0 12912 -410.32969 -410.32969 -0.0071038682 -0.0012211405 -0.015533169 -0.004557295 -410.32969 0 Loop time of 0.0122862 on 1 procs for 9 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.329691812 -410.329691813 -410.329691813 Force two-norm initial, final = 5.28299e-05 1.59476e-05 Force max component initial, final = 1.89959e-05 1.33012e-05 Final line search alpha, max atom move = 1 1.33012e-05 Iterations, force evaluations = 9 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010907 | 0.010907 | 0.010907 | 0.0 | 88.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 2.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.07 Other | | 0.001047 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22889 ave 22889 max 22889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22889 Ave neighs/atom = 197.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12912 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12912 -410.32969 -410.32969 -0.0065510199 -0.005065387 -0.014304403 -0.00028327009 -410.32969 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: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22889 ave 22889 max 22889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22889 Ave neighs/atom = 197.319 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 : 12912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12912 -410.32969 -410.32969 -0.0065510199 -0.005065387 -0.014304403 -0.00028327009 -410.32969 0 13000 -410.32969 -410.32969 -8.5982875e-05 -0.0003703483 0.00056191059 -0.00044951091 -410.32969 0 13100 -410.32969 -410.32969 -3.8206243e-07 -1.7590623e-06 -4.7839578e-07 1.0912708e-06 -410.32969 0 13200 -410.32969 -410.32969 -2.0482014e-08 -1.2965184e-08 -1.1946916e-08 -3.6533943e-08 -410.32969 0 13209 -410.32969 -410.32969 -2.8862832e-08 -2.2464726e-08 -9.6505743e-09 -5.4473196e-08 -410.32969 0 Loop time of 0.373967 on 1 procs for 297 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.329691706 -410.329691706 -410.329691706 Force two-norm initial, final = 5.57861e-05 5.1741e-11 Force max component initial, final = 2.07899e-05 4.66457e-11 Final line search alpha, max atom move = 1 4.66457e-11 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33134 | 0.33134 | 0.33134 | 0.0 | 88.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099943 | 0.0099943 | 0.0099943 | 0.0 | 2.67 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.09 Other | | 0.03224 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22889 ave 22889 max 22889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22889 Ave neighs/atom = 197.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13209 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13209 -410.32969 -410.32969 0.00069160922 -0.0027932289 0.0010765019 0.0037915546 -410.32969 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: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22889 ave 22889 max 22889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22889 Ave neighs/atom = 197.319 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 : 13209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13209 -410.32969 -410.32969 0.00069160922 -0.0027932289 0.0010765019 0.0037915546 -410.32969 0 13258 -410.32969 -410.32969 -0.00054763105 -0.00065373579 -0.00095322802 -3.592933e-05 -410.32969 0 Loop time of 0.0586169 on 1 procs for 49 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 = -410.329691687 -410.329691687 -410.329691687 Force two-norm initial, final = 5.26128e-05 1.15917e-06 Force max component initial, final = 1.89029e-05 8.16255e-07 Final line search alpha, max atom move = 1 8.16255e-07 Iterations, force evaluations = 49 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052039 | 0.052039 | 0.052039 | 0.0 | 88.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015259 | 0.0015259 | 0.0015259 | 0.0 | 2.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.10 Other | | 0.004993 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22889 ave 22889 max 22889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22889 Ave neighs/atom = 197.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13258 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13258 -410.32969 -410.32969 0.00028252703 -0.0023960918 -2.9167273e-05 0.0032728401 -410.32969 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: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22889 ave 22889 max 22889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22889 Ave neighs/atom = 197.319 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 : 13258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13258 -410.32969 -410.32969 0.00028252703 -0.0023960918 -2.9167273e-05 0.0032728401 -410.32969 0 13300 -410.32969 -410.32969 0.0034354927 0.0050314335 7.4201582e-06 0.0052676245 -410.32969 0 13400 -410.32969 -410.32969 0.00096900143 0.00082766476 0.00060760537 0.0014717342 -410.32969 0 13500 -410.32969 -410.32969 4.9453031e-05 -1.548496e-05 5.0985943e-05 0.00011285811 -410.32969 0 13600 -410.32969 -410.32969 7.8145863e-06 -6.655426e-05 6.8156818e-05 2.1841201e-05 -410.32969 0 13610 -410.32969 -410.32969 1.744175e-05 -3.6034564e-06 6.7362913e-05 -1.1434207e-05 -410.32969 0 Loop time of 0.449122 on 1 procs for 352 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.329691755 -410.329691755 -410.329691755 Force two-norm initial, final = 5.25713e-05 6.05141e-08 Force max component initial, final = 1.8843e-05 5.76833e-08 Final line search alpha, max atom move = 1 5.76833e-08 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39763 | 0.39763 | 0.39763 | 0.0 | 88.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011925 | 0.011925 | 0.011925 | 0.0 | 2.66 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.09 Other | | 0.03909 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22889 ave 22889 max 22889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22889 Ave neighs/atom = 197.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13610 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13610 -410.32969 -410.32969 -0.00041545379 0.00073548438 -0.00037570488 -0.0016061409 -410.32969 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22889 ave 22889 max 22889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22889 Ave neighs/atom = 197.319 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 : 13610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13610 -410.32969 -410.32969 -0.00041545379 0.00073548438 -0.00037570488 -0.0016061409 -410.32969 0 13700 -410.32969 -410.32969 3.5241126e-06 6.3982255e-06 1.733334e-06 2.4407783e-06 -410.32969 0 13800 -410.32969 -410.32969 9.8418054e-09 -4.6869176e-08 1.6912462e-08 5.948213e-08 -410.32969 0 13893 -410.32969 -410.32969 -1.3553615e-08 -3.0365224e-08 9.0561336e-09 -1.9351755e-08 -410.32969 0 Loop time of 0.35201 on 1 procs for 283 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.32969171 -410.32969171 -410.32969171 Force two-norm initial, final = 2.62725e-05 3.36508e-11 Force max component initial, final = 9.41286e-06 2.60019e-11 Final line search alpha, max atom move = 1 2.60019e-11 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31133 | 0.31133 | 0.31133 | 0.0 | 88.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095763 | 0.0095763 | 0.0095763 | 0.0 | 2.72 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.01 Modify | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.10 Other | | 0.03072 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22889 ave 22889 max 22889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22889 Ave neighs/atom = 197.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13893 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13893 -410.32969 -410.32969 -0.00039827735 0.0010017934 -0.00048119577 -0.0017154296 -410.32969 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22889 ave 22889 max 22889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22889 Ave neighs/atom = 197.319 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 : 13893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13893 -410.32969 -410.32969 -0.00039827735 0.0010017934 -0.00048119577 -0.0017154296 -410.32969 0 13900 -410.32969 -410.32969 0.00038992538 -0.00076897405 0.0025088404 -0.00057009024 -410.32969 0 14000 -410.32969 -410.32969 1.1031675e-06 1.5296224e-05 -2.2234912e-05 1.024819e-05 -410.32969 0 14100 -410.32969 -410.32969 1.2237129e-08 4.8203082e-09 1.8829343e-08 1.3061737e-08 -410.32969 0 14200 -410.32969 -410.32969 6.4059381e-10 1.0802509e-09 3.328019e-09 -2.4864884e-09 -410.32969 0 14208 -410.32969 -410.32969 4.5297964e-09 4.4970542e-09 3.749957e-09 5.3423779e-09 -410.32969 0 Loop time of 0.360975 on 1 procs for 315 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.329691687 -410.329691687 -410.329691687 Force two-norm initial, final = 2.62824e-05 7.17601e-12 Force max component initial, final = 9.42779e-06 4.57471e-12 Final line search alpha, max atom move = 1 4.57471e-12 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32091 | 0.32091 | 0.32091 | 0.0 | 88.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095441 | 0.0095441 | 0.0095441 | 0.0 | 2.64 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.09 Other | | 0.03011 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22889 ave 22889 max 22889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22889 Ave neighs/atom = 197.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14208 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14208 -410.32969 -410.32969 -0.00036362936 0.0012645428 -0.00051932031 -0.0018361106 -410.32969 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: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22889 ave 22889 max 22889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22889 Ave neighs/atom = 197.319 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 : 14208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14208 -410.32969 -410.32969 -0.00036362936 0.0012645428 -0.00051932031 -0.0018361106 -410.32969 0 14300 -410.32969 -410.32969 -5.2975521e-05 8.9248525e-05 -7.9182536e-05 -0.00016899255 -410.32969 0 14400 -410.32969 -410.32969 -1.6505621e-07 -1.5574179e-06 -3.2667408e-07 1.3889233e-06 -410.32969 0 14500 -410.32969 -410.32969 3.9479781e-10 1.6872776e-09 -2.2475594e-09 1.7446753e-09 -410.32969 0 14589 -410.32969 -410.32969 -3.0330898e-10 -6.2230199e-10 1.6840246e-10 -4.5602741e-10 -410.32969 0 Loop time of 0.41847 on 1 procs for 381 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.329691686 -410.329691686 -410.329691686 Force two-norm initial, final = 2.62978e-05 1.36712e-12 Force max component initial, final = 9.44357e-06 5.32881e-13 Final line search alpha, max atom move = 1 5.32881e-13 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37244 | 0.37244 | 0.37244 | 0.0 | 89.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011246 | 0.011246 | 0.011246 | 0.0 | 2.69 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.09 Other | | 0.03434 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22889 ave 22889 max 22889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22889 Ave neighs/atom = 197.319 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:19 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 ***********************************************************